<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Apr24-2024 21:22:06</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Silicon (TZP, 1s 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="168" startLine="166">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="171" startLine="170">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="179" startLine="173">
                     <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">0.55</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.03</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.61</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="11">1 2 3 4 5 1 2 3 4 5 1</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="11">2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="11"
                            units="nonsi:electronvolt">-139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="11">S S S S S P P 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="11">S P S P P S D P S P S</array>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 1 2 2 3 3 1 4 4 5 5</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="11">2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="11"
                            units="nonsi:electronvolt">-139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008</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">Si</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">8.0000</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">Apr24-2024 21:22:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Apr24-2024 21:22:07</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Silicon (TZP, 1s 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="989" startLine="987">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="992" startLine="991">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1000" startLine="994">
                     <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">0.68</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.03</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.74</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">Apr24-2024 21:22:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:08  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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Apr24-2024 21:22:09</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Silicon (TZP, 1s 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="1878" startLine="1876">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1881" startLine="1880">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1889" startLine="1883">
                     <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">0.42</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.47</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">Apr24-2024 21:22:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:08  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">Apr24-2024 21:22:09  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:09  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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Apr24-2024 21:22:09</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Silicon (TZP, 1s frozen)</scalar>
               </parameter>
               <parameter dictRef="cc:nodeName">
                  <array dataType="xsd:string" size="28">kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219</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="2718" startLine="2716">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2721" startLine="2720">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2729" startLine="2723">
                     <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">1.20</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1.26</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">Apr24-2024 21:22:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:08  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">Apr24-2024 21:22:09  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:09  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">Apr24-2024 21:22:09  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:10  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:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Apr24-2024 21:22:12</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Silicon (TZP, 1s 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="W"
                        id="a1"
                        x3="-0.2366"
                        y3="-2.4557"
                        z3="2.7006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5666"
                        y3="-1.9333"
                        z3="2.9530"/>
                  <atom elementType="W"
                        id="a3"
                        x3="0.0762"
                        y3="2.3462"
                        z3="-2.5915"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5149"
                        y3="1.0305"
                        z3="-3.6258"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.2056"
                        y3="0.5150"
                        z3="-3.5451"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.6901"
                        y3="2.1597"
                        z3="-0.3666"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.7628"
                        y3="1.1068"
                        z3="-1.2189"/>
                  <atom elementType="W"
                        id="a8"
                        x3="-1.5602"
                        y3="-2.5813"
                        z3="-0.8485"/>
                  <atom elementType="W"
                        id="a9"
                        x3="-2.8432"
                        y3="0.4213"
                        z3="-1.8519"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.9144"
                        y3="-1.5236"
                        z3="-1.7173"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.3575"
                        y3="-0.1571"
                        z3="2.5295"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.1355"
                        y3="-2.5069"
                        z3="-1.8245"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.3724"
                        y3="-0.2559"
                        z3="1.5658"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.4243"
                        y3="-0.2575"
                        z3="-0.2282"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.7292"
                        y3="1.0451"
                        z3="-0.6367"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.9402"
                        y3="1.8434"
                        z3="1.1844"/>
                  <atom elementType="Si"
                        id="a17"
                        x3="-0.2860"
                        y3="0.5763"
                        z3="0.4416"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-2.2322"
                        y3="-4.1537"
                        z3="-1.1316"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.2484"
                        y3="0.9821"
                        z3="-1.0195"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.4673"
                        y3="1.4030"
                        z3="1.3843"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.6345"
                        y3="3.0794"
                        z3="-1.7580"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.3599"
                        y3="3.6465"
                        z3="-3.6531"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.6168"
                        y3="1.9484"
                        z3="-1.7507"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.3132"
                        y3="-1.4893"
                        z3="3.6558"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.3032"
                        y3="0.5921"
                        z3="4.0867"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.9835"
                        y3="-2.7583"
                        z3="0.9731"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.6303"
                        y3="3.5499"
                        z3="0.0761"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.2672"
                        y3="-4.0293"
                        z3="3.4280"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.9675"
                        y3="-0.7569"
                        z3="2.3097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Mo2O22SiW4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1307.312299999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q2*+1;-3;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)16-2(5,6)18-25(7,17-1)21-29(14,15,23-27(10,11)20-2)24-28(12,13)22-26(8,9)19-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2-1,3-1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OOOO1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2366,-2.4557,2.7006;1.5666,-1.9333,2.953;.0762,2.3462,-2.5915;.5149,1.0305,-3.6258;-3.2056,.515,-3.5451;2.6901,2.1597,-.3666;3.7628,1.1068,-1.2189;-1.5602,-2.5813,-.8485;-2.8432,.4213,-1.8519;-2.9144,-1.5236,-1.7173;2.3575,-.1571,2.5295;-.1355,-2.5069,-1.8245;.3724,-.2559,1.5658;-1.4243,-.2575,-.2282;.7292,1.0451,-.6367;-.9402,1.8434,1.1844;-.286,.5763,.4416;-2.2322,-4.1537,-1.1316;-4.2484,.9821,-1.0195;2.4673,1.403,1.3843;1.6345,3.0794,-1.758;-.3599,3.6465,-3.6531;-1.6168,1.9484,-1.7507;-1.3132,-1.4893,3.6558;2.3032,.5921,4.0867;-.9835,-2.7583,.9731;3.6303,3.5499,.0761;-.2672,-4.0293,3.428;3.9675,-.7569,2.3097;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,15,2,21,14,26,23,10,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3834" startLine="3832">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3838" startLine="3836">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3847" startLine="3840">
                     <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="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.W</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr24-2024 21:22:10</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="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr24-2024 21:22:09</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr24-2024 21:22:08</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="Si" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Si</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr24-2024 21:22:07</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">Silicon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</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">-9.35653103</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18113790</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">0.05408112</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">0.18113790</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05408112</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15350202</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">0.05194931</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="W"
                                 id="a1"
                                 x3="-0.213528"
                                 y3="-2.469685"
                                 z3="2.719633"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.602096"
                                 y3="-1.986168"
                                 z3="2.9552"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.090663"
                                 y3="2.337315"
                                 z3="-2.604846"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.56339"
                                 y3="1.03484"
                                 z3="-3.660515"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.132737"
                                 y3="0.441994"
                                 z3="-3.629181"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.673892"
                                 y3="2.164284"
                                 z3="-0.355808"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.774726"
                                 y3="1.129105"
                                 z3="-1.20971"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.582185"
                                 y3="-2.554143"
                                 z3="-0.805986"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.835972"
                                 y3="0.412374"
                                 z3="-1.901683"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.926338"
                                 y3="-1.534989"
                                 z3="-1.736692"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.380835"
                                 y3="-0.19427"
                                 z3="2.512552"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.147555"
                                 y3="-2.524996"
                                 z3="-1.7861"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.378608"
                                 y3="-0.25421"
                                 z3="1.660384"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.515551"
                                 y3="-0.23691"
                                 z3="-0.220341"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.724522"
                                 y3="1.097817"
                                 z3="-0.633862"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.055609"
                                 y3="1.996902"
                                 z3="1.259401"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.372673"
                                 y3="0.707928"
                                 z3="0.538239"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.262841"
                                 y3="-4.146268"
                                 z3="-1.071063"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.296128"
                                 y3="0.993743"
                                 z3="-1.151151"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.480518"
                                 y3="1.38754"
                                 z3="1.3921"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.63593"
                                 y3="3.097729"
                                 z3="-1.765084"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.327395"
                                 y3="3.653147"
                                 z3="-3.686934"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.626373"
                                 y3="1.94114"
                                 z3="-1.841444"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.269292"
                                 y3="-1.555314"
                                 z3="3.762903"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.403543"
                                 y3="0.526912"
                                 z3="4.096112"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.989998"
                                 y3="-2.747757"
                                 z3="1.005539"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.595481"
                                 y3="3.57857"
                                 z3="0.105179"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.221928"
                                 y3="-4.088009"
                                 z3="3.388909"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.977196"
                                 y3="-0.821719"
                                 z3="2.184946"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q2*+1;-3;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)16-2(5,6)18-25(7,17-1)21-29(14,15,23-27(10,11)20-2)24-28(12,13)22-26(8,9)19-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2-1,3-1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OOOO1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2135,-2.4697,2.7196;1.6021,-1.9862,2.9552;.0907,2.3373,-2.6048;.5634,1.0348,-3.6605;-3.1327,.442,-3.6292;2.6739,2.1643,-.3558;3.7747,1.1291,-1.2097;-1.5822,-2.5541,-.806;-2.836,.4124,-1.9017;-2.9263,-1.535,-1.7367;2.3808,-.1943,2.5126;-.1476,-2.525,-1.7861;.3786,-.2542,1.6604;-1.5156,-.2369,-.2203;.7245,1.0978,-.6339;-1.0556,1.9969,1.2594;-.3727,.7079,.5382;-2.2628,-4.1463,-1.0711;-4.2961,.9937,-1.1512;2.4805,1.3875,1.3921;1.6359,3.0977,-1.7651;-.3274,3.6531,-3.6869;-1.6264,1.9411,-1.8414;-1.2693,-1.5553,3.7629;2.4035,.5269,4.0961;-.99,-2.7478,1.0055;3.5955,3.5786,.1052;-.2219,-4.088,3.3889;3.9772,-.8217,2.1849;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,15,2,21,14,26,23,10,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.40670534</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07752400</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">0.02129616</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">0.07752400</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02129616</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06150938</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">0.01867061</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="W"
                                 id="a1"
                                 x3="-0.211048"
                                 y3="-2.459034"
                                 z3="2.713721"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.604276"
                                 y3="-2.001494"
                                 z3="2.965661"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.100082"
                                 y3="2.317231"
                                 z3="-2.598715"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.578128"
                                 y3="1.028456"
                                 z3="-3.667566"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.097047"
                                 y3="0.412717"
                                 z3="-3.624009"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.660212"
                                 y3="2.156657"
                                 z3="-0.355809"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.78821"
                                 y3="1.141667"
                                 z3="-1.198238"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.576278"
                                 y3="-2.534195"
                                 z3="-0.795897"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.818168"
                                 y3="0.410581"
                                 z3="-1.891876"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.921753"
                                 y3="-1.540998"
                                 z3="-1.750839"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.364937"
                                 y3="-0.197949"
                                 z3="2.491743"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.15004"
                                 y3="-2.541579"
                                 z3="-1.78647"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.390182"
                                 y3="-0.268455"
                                 z3="1.668364"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.522968"
                                 y3="-0.237621"
                                 z3="-0.22963"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.734889"
                                 y3="1.114578"
                                 z3="-0.637351"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.072924"
                                 y3="2.014815"
                                 z3="1.289337"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.392023"
                                 y3="0.759303"
                                 z3="0.571019"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.28589"
                                 y3="-4.118494"
                                 z3="-1.029185"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.288229"
                                 y3="0.995981"
                                 z3="-1.165047"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.474613"
                                 y3="1.389863"
                                 z3="1.39173"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.652176"
                                 y3="3.098852"
                                 z3="-1.792236"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.319861"
                                 y3="3.64665"
                                 z3="-3.664416"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.620204"
                                 y3="1.931495"
                                 z3="-1.864642"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.266783"
                                 y3="-1.573247"
                                 z3="3.782881"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.418181"
                                 y3="0.514818"
                                 z3="4.078097"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.992489"
                                 y3="-2.737808"
                                 z3="1.011198"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.537761"
                                 y3="3.594377"
                                 z3="0.125295"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.209131"
                                 y3="-4.086523"
                                 z3="3.360142"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.946491"
                                 y3="-0.843743"
                                 z3="2.123437"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q2*+1;-3;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)16-2(5,6)18-25(7,17-1)21-29(14,15,23-27(10,11)20-2)24-28(12,13)22-26(8,9)19-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2-1,3-1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OOOO1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.211,-2.459,2.7137;1.6043,-2.0015,2.9657;.1001,2.3172,-2.5987;.5781,1.0285,-3.6676;-3.097,.4127,-3.624;2.6602,2.1567,-.3558;3.7882,1.1417,-1.1982;-1.5763,-2.5342,-.7959;-2.8182,.4106,-1.8919;-2.9218,-1.541,-1.7508;2.3649,-.1979,2.4917;-.15,-2.5416,-1.7865;.3902,-.2685,1.6684;-1.523,-.2376,-.2296;.7349,1.1146,-.6374;-1.0729,2.0148,1.2893;-.392,.7593,.571;-2.2859,-4.1185,-1.0292;-4.2882,.996,-1.165;2.4746,1.3899,1.3917;1.6522,3.0989,-1.7922;-.3199,3.6467,-3.6644;-1.6202,1.9315,-1.8646;-1.2668,-1.5732,3.7829;2.4182,.5148,4.0781;-.9925,-2.7378,1.0112;3.5378,3.5944,.1253;-.2091,-4.0865,3.3601;3.9465,-.8437,2.1234;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,15,2,21,14,26,23,10,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.41864488</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03816338</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">0.01183618</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">0.03816338</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01183618</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10152810</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">0.03006002</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="W"
                                 id="a1"
                                 x3="-0.20909"
                                 y3="-2.433571"
                                 z3="2.704501"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.601328"
                                 y3="-2.009535"
                                 z3="3.005511"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.125765"
                                 y3="2.303224"
                                 z3="-2.585059"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.604943"
                                 y3="1.041243"
                                 z3="-3.687414"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.093149"
                                 y3="0.389033"
                                 z3="-3.588403"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.648155"
                                 y3="2.160775"
                                 z3="-0.357759"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.835274"
                                 y3="1.193659"
                                 z3="-1.176936"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.580556"
                                 y3="-2.524832"
                                 z3="-0.797632"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.796121"
                                 y3="0.4008"
                                 z3="-1.856794"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.932359"
                                 y3="-1.557238"
                                 z3="-1.766364"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.33315"
                                 y3="-0.194032"
                                 z3="2.470698"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.17501"
                                 y3="-2.605533"
                                 z3="-1.818285"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.430287"
                                 y3="-0.318038"
                                 z3="1.636072"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.495826"
                                 y3="-0.269226"
                                 z3="-0.276069"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.77368"
                                 y3="1.137627"
                                 z3="-0.662759"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.057569"
                                 y3="1.973696"
                                 z3="1.28596"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.375051"
                                 y3="0.765714"
                                 z3="0.565479"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.352275"
                                 y3="-4.08897"
                                 z3="-0.962692"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.256019"
                                 y3="1.000874"
                                 z3="-1.116193"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.462032"
                                 y3="1.399352"
                                 z3="1.389675"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.6926"
                                 y3="3.113002"
                                 z3="-1.837527"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.327375"
                                 y3="3.655176"
                                 z3="-3.608645"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.596215"
                                 y3="1.907186"
                                 z3="-1.869492"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.277193"
                                 y3="-1.556068"
                                 z3="3.773841"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.4036"
                                 y3="0.523877"
                                 z3="4.054821"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.000981"
                                 y3="-2.723429"
                                 z3="1.011472"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.436233"
                                 y3="3.634253"
                                 z3="0.169286"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.215766"
                                 y3="-4.064863"
                                 z3="3.342803"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.898808"
                                 y3="-0.867256"
                                 z3="2.078603"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q2*+1;-3;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)16-2(5,6)18-25(7,17-1)21-29(14,15,23-27(10,11)20-2)24-28(12,13)22-26(8,9)19-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2-1,3-1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OOOO1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2091,-2.4336,2.7045;1.6013,-2.0095,3.0055;.1258,2.3032,-2.5851;.6049,1.0412,-3.6874;-3.0931,.389,-3.5884;2.6482,2.1608,-.3578;3.8353,1.1937,-1.1769;-1.5806,-2.5248,-.7976;-2.7961,.4008,-1.8568;-2.9324,-1.5572,-1.7664;2.3331,-.194,2.4707;-.175,-2.6055,-1.8183;.4303,-.318,1.6361;-1.4958,-.2692,-.2761;.7737,1.1376,-.6628;-1.0576,1.9737,1.286;-.3751,.7657,.5655;-2.3523,-4.089,-.9627;-4.256,1.0009,-1.1162;2.462,1.3994,1.3897;1.6926,3.113,-1.8375;-.3274,3.6552,-3.6086;-1.5962,1.9072,-1.8695;-1.2772,-1.5561,3.7738;2.4036,.5239,4.0548;-1.001,-2.7234,1.0115;3.4362,3.6343,.1693;-.2158,-4.0649,3.3428;3.8988,-.8673,2.0786;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,15,2,21,14,26,23,10,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.42718080</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03711363</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">0.00793509</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">0.03711363</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00793509</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08143858</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">0.02922950</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="W"
                                 id="a1"
                                 x3="-0.203241"
                                 y3="-2.411242"
                                 z3="2.691971"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.600446"
                                 y3="-2.007028"
                                 z3="3.041479"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.154244"
                                 y3="2.291614"
                                 z3="-2.580337"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.624243"
                                 y3="1.0311"
                                 z3="-3.688564"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.12321"
                                 y3="0.408727"
                                 z3="-3.546902"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.63926"
                                 y3="2.184776"
                                 z3="-0.352424"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.875243"
                                 y3="1.247005"
                                 z3="-1.134602"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.591853"
                                 y3="-2.527217"
                                 z3="-0.812588"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.786666"
                                 y3="0.394242"
                                 z3="-1.822976"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.952582"
                                 y3="-1.565635"
                                 z3="-1.768376"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.313007"
                                 y3="-0.188335"
                                 z3="2.463591"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.205574"
                                 y3="-2.662563"
                                 z3="-1.856565"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.468396"
                                 y3="-0.369256"
                                 z3="1.578318"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.452235"
                                 y3="-0.306569"
                                 z3="-0.327401"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.794479"
                                 y3="1.166124"
                                 z3="-0.675169"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.05326"
                                 y3="1.914275"
                                 z3="1.289692"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.348774"
                                 y3="0.727508"
                                 z3="0.53704"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.403374"
                                 y3="-4.075364"
                                 z3="-0.92534"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.216972"
                                 y3="1.00421"
                                 z3="-1.034755"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.445527"
                                 y3="1.414075"
                                 z3="1.394255"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.731358"
                                 y3="3.115082"
                                 z3="-1.877207"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.332963"
                                 y3="3.636127"
                                 z3="-3.595243"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.570012"
                                 y3="1.888524"
                                 z3="-1.85439"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.277102"
                                 y3="-1.512877"
                                 z3="3.737306"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.378165"
                                 y3="0.530383"
                                 z3="4.048772"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.00299"
                                 y3="-2.706248"
                                 z3="0.998761"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.368605"
                                 y3="3.67858"
                                 z3="0.194627"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.239325"
                                 y3="-4.041648"
                                 z3="3.330165"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.87246"
                                 y3="-0.87147"
                                 z3="2.067563"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-1;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)19-27(10,11)21-29(14,15)22-28(12,13,20-26(8,9)18-1)24(29)25(7,17-1)23(2)27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.2032,-2.4112,2.692;1.6004,-2.007,3.0415;.1542,2.2916,-2.5803;.6242,1.0311,-3.6886;-3.1232,.4087,-3.5469;2.6393,2.1848,-.3524;3.8752,1.247,-1.1346;-1.5919,-2.5272,-.8126;-2.7867,.3942,-1.823;-2.9526,-1.5656,-1.7684;2.313,-.1883,2.4636;-.2056,-2.6626,-1.8566;.4684,-.3693,1.5783;-1.4522,-.3066,-.3274;.7945,1.1661,-.6752;-1.0533,1.9143,1.2897;-.3488,.7275,.537;-2.4034,-4.0754,-.9253;-4.217,1.0042,-1.0348;2.4455,1.4141,1.3943;1.7314,3.1151,-1.8772;-.333,3.6361,-3.5952;-1.57,1.8885,-1.8544;-1.2771,-1.5129,3.7373;2.3782,.5304,4.0488;-1.003,-2.7062,.9988;3.3686,3.6786,.1946;-.2393,-4.0416,3.3302;3.8725,-.8715,2.0676;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,2,21,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,23.3,24.3</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">-9.43134487</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01718412</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">0.00507263</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">0.01718412</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00507263</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11167579</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">0.04294874</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="W"
                                 id="a1"
                                 x3="-0.18501"
                                 y3="-2.377605"
                                 z3="2.666475"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.607727"
                                 y3="-2.000663"
                                 z3="3.079397"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.190821"
                                 y3="2.258296"
                                 z3="-2.578789"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.64002"
                                 y3="0.972293"
                                 z3="-3.66806"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.17422"
                                 y3="0.458118"
                                 z3="-3.497055"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.611878"
                                 y3="2.224106"
                                 z3="-0.333047"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.91328"
                                 y3="1.316682"
                                 z3="-1.042824"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.60798"
                                 y3="-2.519554"
                                 z3="-0.835295"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.778135"
                                 y3="0.397842"
                                 z3="-1.785599"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.980879"
                                 y3="-1.559261"
                                 z3="-1.766377"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.297918"
                                 y3="-0.182687"
                                 z3="2.456557"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.246641"
                                 y3="-2.720511"
                                 z3="-1.906553"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.523293"
                                 y3="-0.445103"
                                 z3="1.477182"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.387295"
                                 y3="-0.345945"
                                 z3="-0.399893"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.791697"
                                 y3="1.210714"
                                 z3="-0.67287"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.05538"
                                 y3="1.802599"
                                 z3="1.315438"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.32449"
                                 y3="0.66948"
                                 z3="0.506874"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.45825"
                                 y3="-4.052583"
                                 z3="-0.888122"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.165648"
                                 y3="1.013241"
                                 z3="-0.925894"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.411731"
                                 y3="1.436714"
                                 z3="1.410991"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.7838"
                                 y3="3.086839"
                                 z3="-1.933387"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.316864"
                                 y3="3.578981"
                                 z3="-3.616339"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.53868"
                                 y3="1.874207"
                                 z3="-1.830146"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.252596"
                                 y3="-1.440936"
                                 z3="3.685032"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.35617"
                                 y3="0.524928"
                                 z3="4.048599"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.997362"
                                 y3="-2.669661"
                                 z3="0.972342"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.269616"
                                 y3="3.742747"
                                 z3="0.23007"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.276988"
                                 y3="-4.00693"
                                 z3="3.306148"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.853768"
                                 y3="-0.859448"
                                 z3="2.045843"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-1;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)19-27(10,11)21-29(14,15)22-28(12,13,20-26(8,9)18-1)24(29)25(7,17-1)23(2)27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.185,-2.3776,2.6665;1.6077,-2.0007,3.0794;.1908,2.2583,-2.5788;.64,.9723,-3.6681;-3.1742,.4581,-3.4971;2.6119,2.2241,-.333;3.9133,1.3167,-1.0428;-1.608,-2.5196,-.8353;-2.7781,.3978,-1.7856;-2.9809,-1.5593,-1.7664;2.2979,-.1827,2.4566;-.2466,-2.7205,-1.9066;.5233,-.4451,1.4772;-1.3873,-.3459,-.3999;.7917,1.2107,-.6729;-1.0554,1.8026,1.3154;-.3245,.6695,.5069;-2.4583,-4.0526,-.8881;-4.1656,1.0132,-.9259;2.4117,1.4367,1.411;1.7838,3.0868,-1.9334;-.3169,3.579,-3.6163;-1.5387,1.8742,-1.8301;-1.2526,-1.4409,3.685;2.3562,.5249,4.0486;-.9974,-2.6697,.9723;3.2696,3.7427,.2301;-.277,-4.0069,3.3061;3.8538,-.8594,2.0458;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,2,21,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,23.3,24.3</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">-9.43427396</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01390226</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">0.00398579</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">0.01390226</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00398579</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05109935</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">0.01612088</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="W"
                                 id="a1"
                                 x3="-0.17664"
                                 y3="-2.364816"
                                 z3="2.65393"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.612833"
                                 y3="-1.994094"
                                 z3="3.078576"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.192853"
                                 y3="2.242254"
                                 z3="-2.575929"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.620373"
                                 y3="0.934857"
                                 z3="-3.647195"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.193011"
                                 y3="0.481767"
                                 z3="-3.497402"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.606405"
                                 y3="2.232792"
                                 z3="-0.324639"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.921097"
                                 y3="1.326795"
                                 z3="-1.009822"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.614665"
                                 y3="-2.514459"
                                 z3="-0.84196"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.782616"
                                 y3="0.406276"
                                 z3="-1.790427"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.987099"
                                 y3="-1.547486"
                                 z3="-1.769474"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.308786"
                                 y3="-0.182371"
                                 z3="2.459392"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.255368"
                                 y3="-2.722366"
                                 z3="-1.913741"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.545773"
                                 y3="-0.474072"
                                 z3="1.433522"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.364805"
                                 y3="-0.34795"
                                 z3="-0.422922"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.774695"
                                 y3="1.228011"
                                 z3="-0.658545"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.065992"
                                 y3="1.7515"
                                 z3="1.34752"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.322986"
                                 y3="0.649177"
                                 z3="0.507292"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.466583"
                                 y3="-4.047932"
                                 z3="-0.891937"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.163283"
                                 y3="1.011789"
                                 z3="-0.914165"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.402396"
                                 y3="1.440891"
                                 z3="1.420695"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.797591"
                                 y3="3.05626"
                                 z3="-1.946618"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.300028"
                                 y3="3.554259"
                                 z3="-3.63263"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.542697"
                                 y3="1.88374"
                                 z3="-1.820572"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.23328"
                                 y3="-1.408138"
                                 z3="3.66395"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.360523"
                                 y3="0.520435"
                                 z3="4.05393"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.996014"
                                 y3="-2.659573"
                                 z3="0.961055"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.245059"
                                 y3="3.75868"
                                 z3="0.241829"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.288146"
                                 y3="-3.987908"
                                 z3="3.307693"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.870131"
                                 y3="-0.84142"
                                 z3="2.049294"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-1;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)19-27(10,11)21-29(14,15)22-28(12,13,20-26(8,9)18-1)24(29)25(7,17-1)23(2)27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1766,-2.3648,2.6539;1.6128,-1.9941,3.0786;.1929,2.2423,-2.5759;.6204,.9349,-3.6472;-3.193,.4818,-3.4974;2.6064,2.2328,-.3246;3.9211,1.3268,-1.0098;-1.6147,-2.5145,-.842;-2.7826,.4063,-1.7904;-2.9871,-1.5475,-1.7695;2.3088,-.1824,2.4594;-.2554,-2.7224,-1.9137;.5458,-.4741,1.4335;-1.3648,-.3479,-.4229;.7747,1.228,-.6585;-1.066,1.7515,1.3475;-.323,.6492,.5073;-2.4666,-4.0479,-.8919;-4.1633,1.0118,-.9142;2.4024,1.4409,1.4207;1.7976,3.0563,-1.9466;-.3,3.5543,-3.6326;-1.5427,1.8837,-1.8206;-1.2333,-1.4081,3.6639;2.3605,.5204,4.0539;-.996,-2.6596,.9611;3.2451,3.7587,.2418;-.2881,-3.9879,3.3077;3.8701,-.8414,2.0493;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,2,21,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,23.3,24.3</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">-9.43542284</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01050444</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">0.00334747</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">0.01050444</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00334747</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11564931</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">0.03484631</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="W"
                                 id="a1"
                                 x3="-0.160211"
                                 y3="-2.330252"
                                 z3="2.62413"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.622937"
                                 y3="-1.974954"
                                 z3="3.083748"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.194267"
                                 y3="2.210781"
                                 z3="-2.559054"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.567532"
                                 y3="0.870828"
                                 z3="-3.610025"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.219305"
                                 y3="0.522478"
                                 z3="-3.49859"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.602456"
                                 y3="2.2450"
                                 z3="-0.310483"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.956856"
                                 y3="1.361502"
                                 z3="-0.946162"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.629509"
                                 y3="-2.508261"
                                 z3="-0.853734"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.785533"
                                 y3="0.421642"
                                 z3="-1.799458"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.996588"
                                 y3="-1.527004"
                                 z3="-1.785321"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.328943"
                                 y3="-0.180442"
                                 z3="2.459768"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.281615"
                                 y3="-2.747378"
                                 z3="-1.933324"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.603979"
                                 y3="-0.548572"
                                 z3="1.342172"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.320642"
                                 y3="-0.35915"
                                 z3="-0.478948"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.752877"
                                 y3="1.269322"
                                 z3="-0.631962"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.08191"
                                 y3="1.635851"
                                 z3="1.4165"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.316854"
                                 y3="0.606502"
                                 z3="0.515985"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.502754"
                                 y3="-4.032424"
                                 z3="-0.889165"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.157325"
                                 y3="1.007097"
                                 z3="-0.89653"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.38193"
                                 y3="1.446174"
                                 z3="1.435021"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.838009"
                                 y3="2.989335"
                                 z3="-1.979354"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.269917"
                                 y3="3.519344"
                                 z3="-3.634999"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.55402"
                                 y3="1.90629"
                                 z3="-1.800672"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.203966"
                                 y3="-1.33612"
                                 z3="3.60983"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.3699"
                                 y3="0.527754"
                                 z3="4.052458"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.001372"
                                 y3="-2.6519"
                                 z3="0.941725"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.172787"
                                 y3="3.79195"
                                 z3="0.270533"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.306715"
                                 y3="-3.935876"
                                 z3="3.318344"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.901063"
                                 y3="-0.812619"
                                 z3="2.058267"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-1;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)19-27(10,11)21-29(14,15)22-28(12,13,20-26(8,9)18-1)24(29)25(7,17-1)23(2)27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1602,-2.3303,2.6241;1.6229,-1.975,3.0837;.1943,2.2108,-2.5591;.5675,.8708,-3.61;-3.2193,.5225,-3.4986;2.6025,2.245,-.3105;3.9569,1.3615,-.9462;-1.6295,-2.5083,-.8537;-2.7855,.4216,-1.7995;-2.9966,-1.527,-1.7853;2.3289,-.1804,2.4598;-.2816,-2.7474,-1.9333;.604,-.5486,1.3422;-1.3206,-.3592,-.4789;.7529,1.2693,-.632;-1.0819,1.6359,1.4165;-.3169,.6065,.516;-2.5028,-4.0324,-.8892;-4.1573,1.0071,-.8965;2.3819,1.4462,1.435;1.838,2.9893,-1.9794;-.2699,3.5193,-3.635;-1.554,1.9063,-1.8007;-1.204,-1.3361,3.6098;2.3699,.5278,4.0525;-1.0014,-2.6519,.9417;3.1728,3.7919,.2705;-.3067,-3.9359,3.3183;3.9011,-.8126,2.0583;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,2,21,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,23.3,24.3</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">-9.43653201</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01381948</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">0.00338563</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">0.01381948</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00338563</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03507878</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">0.01314817</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="W"
                                 id="a1"
                                 x3="-0.15463"
                                 y3="-2.320937"
                                 z3="2.612138"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.631887"
                                 y3="-1.966891"
                                 z3="3.076602"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.18965"
                                 y3="2.201805"
                                 z3="-2.55348"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.538434"
                                 y3="0.850897"
                                 z3="-3.598345"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.221162"
                                 y3="0.535928"
                                 z3="-3.51048"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.607898"
                                 y3="2.249809"
                                 z3="-0.302871"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.976419"
                                 y3="1.374474"
                                 z3="-0.920974"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.643409"
                                 y3="-2.514522"
                                 z3="-0.854646"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.789173"
                                 y3="0.428077"
                                 z3="-1.811857"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.001316"
                                 y3="-1.518879"
                                 z3="-1.792552"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.345419"
                                 y3="-0.178995"
                                 z3="2.465289"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.299774"
                                 y3="-2.765647"
                                 z3="-1.935916"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.622186"
                                 y3="-0.568164"
                                 z3="1.321199"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.311113"
                                 y3="-0.363031"
                                 z3="-0.493622"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.745457"
                                 y3="1.286844"
                                 z3="-0.619734"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.091102"
                                 y3="1.600772"
                                 z3="1.436929"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.316861"
                                 y3="0.593132"
                                 z3="0.520879"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.530683"
                                 y3="-4.030937"
                                 z3="-0.891605"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.162935"
                                 y3="1.008309"
                                 z3="-0.908691"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.374914"
                                 y3="1.448829"
                                 z3="1.443692"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.852106"
                                 y3="2.960766"
                                 z3="-1.987207"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.254198"
                                 y3="3.514895"
                                 z3="-3.633213"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.564086"
                                 y3="1.919912"
                                 z3="-1.797452"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.194075"
                                 y3="-1.318694"
                                 z3="3.592191"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.382439"
                                 y3="0.531411"
                                 z3="4.056891"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.011105"
                                 y3="-2.664861"
                                 z3="0.938318"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.154663"
                                 y3="3.805317"
                                 z3="0.277059"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.296218"
                                 y3="-3.920096"
                                 z3="3.32381"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.925668"
                                 y3="-0.792621"
                                 z3="2.068349"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-1;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)19-27(10,11)21-29(14,15)22-28(12,13,20-26(8,9)18-1)24(29)25(7,17-1)23(2)27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1546,-2.3209,2.6121;1.6319,-1.9669,3.0766;.1897,2.2018,-2.5535;.5384,.8509,-3.5983;-3.2212,.5359,-3.5105;2.6079,2.2498,-.3029;3.9764,1.3745,-.921;-1.6434,-2.5145,-.8546;-2.7892,.4281,-1.8119;-3.0013,-1.5189,-1.7926;2.3454,-.179,2.4653;-.2998,-2.7656,-1.9359;.6222,-.5682,1.3212;-1.3111,-.363,-.4936;.7455,1.2868,-.6197;-1.0911,1.6008,1.4369;-.3169,.5931,.5209;-2.5307,-4.0309,-.8916;-4.1629,1.0083,-.9087;2.3749,1.4488,1.4437;1.8521,2.9608,-1.9872;-.2542,3.5149,-3.6332;-1.5641,1.9199,-1.7975;-1.1941,-1.3187,3.5922;2.3824,.5314,4.0569;-1.0111,-2.6649,.9383;3.1547,3.8053,.2771;-.2962,-3.9201,3.3238;3.9257,-.7926,2.0683;/R:/0/N:11,6,25,29,7,27,16,24,28,4,22,12,18,5,19,20,13,2,21,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,23.3,24.3</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">-9.43707679</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01176073</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">0.00281983</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">0.01176073</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00281983</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06167642</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">0.01921358</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="W"
                                 id="a1"
                                 x3="-0.143771"
                                 y3="-2.31392"
                                 z3="2.594591"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.651388"
                                 y3="-1.958137"
                                 z3="3.068151"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.190598"
                                 y3="2.187985"
                                 z3="-2.551704"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.508072"
                                 y3="0.828289"
                                 z3="-3.595283"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.216547"
                                 y3="0.549315"
                                 z3="-3.522705"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.61415"
                                 y3="2.25911"
                                 z3="-0.28903"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.011516"
                                 y3="1.401004"
                                 z3="-0.868715"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.669144"
                                 y3="-2.527281"
                                 z3="-0.852968"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.791492"
                                 y3="0.436125"
                                 z3="-1.823317"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.011717"
                                 y3="-1.509905"
                                 z3="-1.799273"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.362658"
                                 y3="-0.172948"
                                 z3="2.474396"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.338891"
                                 y3="-2.811943"
                                 z3="-1.941857"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.63603"
                                 y3="-0.58267"
                                 z3="1.311721"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.305467"
                                 y3="-0.371762"
                                 z3="-0.510652"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.741515"
                                 y3="1.312823"
                                 z3="-0.609888"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.105353"
                                 y3="1.573743"
                                 z3="1.444846"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.318525"
                                 y3="0.581949"
                                 z3="0.521303"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.59236"
                                 y3="-4.0215"
                                 z3="-0.879488"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.165444"
                                 y3="1.020696"
                                 z3="-0.923158"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.355433"
                                 y3="1.4605"
                                 z3="1.45934"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.882211"
                                 y3="2.920116"
                                 z3="-2.005824"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.229419"
                                 y3="3.512146"
                                 z3="-3.62763"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.568218"
                                 y3="1.932795"
                                 z3="-1.798406"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.184656"
                                 y3="-1.321135"
                                 z3="3.579843"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.401952"
                                 y3="0.536103"
                                 z3="4.066409"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.026223"
                                 y3="-2.690483"
                                 z3="0.936689"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.121329"
                                 y3="3.829419"
                                 z3="0.283632"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.256344"
                                 y3="-3.914593"
                                 z3="3.3089"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.952019"
                                 y3="-0.758942"
                                 z3="2.070779"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1438,-2.3139,2.5946;1.6514,-1.9581,3.0682;.1906,2.188,-2.5517;.5081,.8283,-3.5953;-3.2165,.5493,-3.5227;2.6141,2.2591,-.289;4.0115,1.401,-.8687;-1.6691,-2.5273,-.853;-2.7915,.4361,-1.8233;-3.0117,-1.5099,-1.7993;2.3627,-.1729,2.4744;-.3389,-2.8119,-1.9419;.636,-.5827,1.3117;-1.3055,-.3718,-.5107;.7415,1.3128,-.6099;-1.1054,1.5737,1.4448;-.3185,.5819,.5213;-2.5924,-4.0215,-.8795;-4.1654,1.0207,-.9232;2.3554,1.4605,1.4593;1.8822,2.9201,-2.0058;-.2294,3.5121,-3.6276;-1.5682,1.9328,-1.7984;-1.1847,-1.3211,3.5798;2.402,.5361,4.0664;-1.0262,-2.6905,.9367;3.1213,3.8294,.2836;-.2563,-3.9146,3.3089;3.952,-.7589,2.0708;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43775402</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00561043</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">0.00159628</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">0.00561043</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00159628</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05505869</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">0.01703994</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="W"
                                 id="a1"
                                 x3="-0.131198"
                                 y3="-2.315264"
                                 z3="2.580793"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.667926"
                                 y3="-1.95203"
                                 z3="3.064989"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.201892"
                                 y3="2.171055"
                                 z3="-2.558566"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.499196"
                                 y3="0.809311"
                                 z3="-3.606106"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.209245"
                                 y3="0.557725"
                                 z3="-3.521439"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.610928"
                                 y3="2.261184"
                                 z3="-0.2787"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.03177"
                                 y3="1.412491"
                                 z3="-0.813656"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.684525"
                                 y3="-2.529197"
                                 z3="-0.852296"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.790505"
                                 y3="0.443767"
                                 z3="-1.820829"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.018623"
                                 y3="-1.502294"
                                 z3="-1.799862"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.363877"
                                 y3="-0.162548"
                                 z3="2.480323"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.366734"
                                 y3="-2.846333"
                                 z3="-1.948232"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.630596"
                                 y3="-0.574206"
                                 z3="1.325328"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.308815"
                                 y3="-0.372261"
                                 z3="-0.513575"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.736961"
                                 y3="1.322808"
                                 z3="-0.608112"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.116711"
                                 y3="1.580799"
                                 z3="1.439989"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.325746"
                                 y3="0.585292"
                                 z3="0.520495"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.637332"
                                 y3="-4.003397"
                                 z3="-0.85889"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.16221"
                                 y3="1.038087"
                                 z3="-0.923542"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.327111"
                                 y3="1.476495"
                                 z3="1.470571"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.912934"
                                 y3="2.880789"
                                 z3="-2.028927"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.211569"
                                 y3="3.503118"
                                 z3="-3.626796"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.556969"
                                 y3="1.932385"
                                 z3="-1.801323"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.182846"
                                 y3="-1.357267"
                                 z3="3.588952"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.412981"
                                 y3="0.539223"
                                 z3="4.075384"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.027241"
                                 y3="-2.697399"
                                 z3="0.932277"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.091138"
                                 y3="3.843556"
                                 z3="0.281512"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.206676"
                                 y3="-3.930869"
                                 z3="3.264282"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.954934"
                                 y3="-0.728121"
                                 z3="2.056655"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1312,-2.3153,2.5808;1.6679,-1.952,3.065;.2019,2.1711,-2.5586;.4992,.8093,-3.6061;-3.2092,.5577,-3.5214;2.6109,2.2612,-.2787;4.0318,1.4125,-.8137;-1.6845,-2.5292,-.8523;-2.7905,.4438,-1.8208;-3.0186,-1.5023,-1.7999;2.3639,-.1625,2.4803;-.3667,-2.8463,-1.9482;.6306,-.5742,1.3253;-1.3088,-.3723,-.5136;.737,1.3228,-.6081;-1.1167,1.5808,1.44;-.3257,.5853,.5205;-2.6373,-4.0034,-.8589;-4.1622,1.0381,-.9235;2.3271,1.4765,1.4706;1.9129,2.8808,-2.0289;-.2116,3.5031,-3.6268;-1.557,1.9324,-1.8013;-1.1828,-1.3573,3.589;2.413,.5392,4.0754;-1.0272,-2.6974,.9323;3.0911,3.8436,.2815;-.2067,-3.9309,3.2643;3.9549,-.7281,2.0567;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43817839</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00352275</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">0.00115909</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">0.00352275</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115909</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06303643</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">0.01944353</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="W"
                                 id="a1"
                                 x3="-0.114389"
                                 y3="-2.315199"
                                 z3="2.562634"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.68317"
                                 y3="-1.939217"
                                 z3="3.063074"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.215106"
                                 y3="2.148833"
                                 z3="-2.564063"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.482948"
                                 y3="0.784026"
                                 z3="-3.615915"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.206265"
                                 y3="0.570885"
                                 z3="-3.519579"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.606516"
                                 y3="2.259116"
                                 z3="-0.268378"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.051298"
                                 y3="1.419138"
                                 z3="-0.75062"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.700281"
                                 y3="-2.526075"
                                 z3="-0.854564"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.789347"
                                 y3="0.454751"
                                 z3="-1.818667"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.02527"
                                 y3="-1.490223"
                                 z3="-1.802947"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.364288"
                                 y3="-0.148847"
                                 z3="2.486485"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.396756"
                                 y3="-2.876616"
                                 z3="-1.957981"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.62724"
                                 y3="-0.567871"
                                 z3="1.335324"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.309969"
                                 y3="-0.370226"
                                 z3="-0.517187"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.729229"
                                 y3="1.329214"
                                 z3="-0.603868"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.129743"
                                 y3="1.576265"
                                 z3="1.442897"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.333599"
                                 y3="0.586014"
                                 z3="0.522169"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.679398"
                                 y3="-3.98205"
                                 z3="-0.834188"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.157968"
                                 y3="1.057049"
                                 z3="-0.921518"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.29212"
                                 y3="1.493928"
                                 z3="1.481211"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.946286"
                                 y3="2.822678"
                                 z3="-2.052792"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.185804"
                                 y3="3.492376"
                                 z3="-3.622616"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.545073"
                                 y3="1.932534"
                                 z3="-1.802372"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.179715"
                                 y3="-1.399185"
                                 z3="3.595636"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.421807"
                                 y3="0.549566"
                                 z3="4.083019"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.022837"
                                 y3="-2.693346"
                                 z3="0.92178"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.053834"
                                 y3="3.856723"
                                 z3="0.274668"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.150337"
                                 y3="-3.945841"
                                 z3="3.212723"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.958209"
                                 y3="-0.691501"
                                 z3="2.046336"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1144,-2.3152,2.5626;1.6832,-1.9392,3.0631;.2151,2.1488,-2.5641;.4829,.784,-3.6159;-3.2063,.5709,-3.5196;2.6065,2.2591,-.2684;4.0513,1.4191,-.7506;-1.7003,-2.5261,-.8546;-2.7893,.4548,-1.8187;-3.0253,-1.4902,-1.8029;2.3643,-.1488,2.4865;-.3968,-2.8766,-1.958;.6272,-.5679,1.3353;-1.31,-.3702,-.5172;.7292,1.3292,-.6039;-1.1297,1.5763,1.4429;-.3336,.586,.5222;-2.6794,-3.9821,-.8342;-4.158,1.057,-.9215;2.2921,1.4939,1.4812;1.9463,2.8227,-2.0528;-.1858,3.4924,-3.6226;-1.5451,1.9325,-1.8024;-1.1797,-1.3992,3.5956;2.4218,.5496,4.083;-1.0228,-2.6933,.9218;3.0538,3.8567,.2747;-.1503,-3.9458,3.2127;3.9582,-.6915,2.0463;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43847933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00397677</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">0.00132222</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">0.00397677</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132222</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04270021</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">0.01311778</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="W"
                                 id="a1"
                                 x3="-0.102704"
                                 y3="-2.318554"
                                 z3="2.552612"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.689314"
                                 y3="-1.926798"
                                 z3="3.067326"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.223124"
                                 y3="2.136348"
                                 z3="-2.568157"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.469094"
                                 y3="0.773026"
                                 z3="-3.627396"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.2055"
                                 y3="0.578529"
                                 z3="-3.519012"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.605317"
                                 y3="2.252311"
                                 z3="-0.266361"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.061112"
                                 y3="1.414307"
                                 z3="-0.717696"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.709339"
                                 y3="-2.521699"
                                 z3="-0.856591"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.788422"
                                 y3="0.461892"
                                 z3="-1.818005"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.027797"
                                 y3="-1.48216"
                                 z3="-1.806245"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.362259"
                                 y3="-0.138078"
                                 z3="2.493248"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.413803"
                                 y3="-2.888071"
                                 z3="-1.964419"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.62044"
                                 y3="-0.558411"
                                 z3="1.349345"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.313977"
                                 y3="-0.367273"
                                 z3="-0.512636"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.724669"
                                 y3="1.325881"
                                 z3="-0.602214"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.137713"
                                 y3="1.57843"
                                 z3="1.444951"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.339766"
                                 y3="0.58963"
                                 z3="0.524857"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.698125"
                                 y3="-3.970569"
                                 z3="-0.817691"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.155843"
                                 y3="1.068532"
                                 z3="-0.921615"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.272586"
                                 y3="1.504841"
                                 z3="1.485311"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.965673"
                                 y3="2.779978"
                                 z3="-2.067748"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.167896"
                                 y3="3.491816"
                                 z3="-3.615177"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.538703"
                                 y3="1.932161"
                                 z3="-1.803815"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.181216"
                                 y3="-1.439609"
                                 z3="3.60457"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.422775"
                                 y3="0.563577"
                                 z3="4.088462"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.015172"
                                 y3="-2.682417"
                                 z3="0.912861"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.035292"
                                 y3="3.859823"
                                 z3="0.262102"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.108805"
                                 y3="-3.961816"
                                 z3="3.172219"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.958428"
                                 y3="-0.668729"
                                 z3="2.047616"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.1027,-2.3186,2.5526;1.6893,-1.9268,3.0673;.2231,2.1363,-2.5682;.4691,.773,-3.6274;-3.2055,.5785,-3.519;2.6053,2.2523,-.2664;4.0611,1.4143,-.7177;-1.7093,-2.5217,-.8566;-2.7884,.4619,-1.818;-3.0278,-1.4822,-1.8062;2.3623,-.1381,2.4932;-.4138,-2.8881,-1.9644;.6204,-.5584,1.3493;-1.314,-.3673,-.5126;.7247,1.3259,-.6022;-1.1377,1.5784,1.445;-.3398,.5896,.5249;-2.6981,-3.9706,-.8177;-4.1558,1.0685,-.9216;2.2726,1.5048,1.4853;1.9657,2.78,-2.0677;-.1679,3.4918,-3.6152;-1.5387,1.9322,-1.8038;-1.1812,-1.4396,3.6046;2.4228,.5636,4.0885;-1.0152,-2.6824,.9129;3.0353,3.8598,.2621;-.1088,-3.9618,3.1722;3.9584,-.6687,2.0476;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43867098</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00320205</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">0.00116307</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">0.00320205</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116307</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04681666</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">0.01316349</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="W"
                                 id="a1"
                                 x3="-0.090712"
                                 y3="-2.322604"
                                 z3="2.544485"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.689341"
                                 y3="-1.908427"
                                 z3="3.081748"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.227408"
                                 y3="2.128028"
                                 z3="-2.568798"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.445497"
                                 y3="0.769736"
                                 z3="-3.640338"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.21185"
                                 y3="0.587597"
                                 z3="-3.520391"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.608937"
                                 y3="2.240175"
                                 z3="-0.270563"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.071671"
                                 y3="1.402574"
                                 z3="-0.699628"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.716867"
                                 y3="-2.515922"
                                 z3="-0.859767"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.788714"
                                 y3="0.468105"
                                 z3="-1.820901"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.028934"
                                 y3="-1.474919"
                                 z3="-1.812809"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.36009"
                                 y3="-0.126394"
                                 z3="2.504663"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.428145"
                                 y3="-2.889143"
                                 z3="-1.973181"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.616261"
                                 y3="-0.55243"
                                 z3="1.360811"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.317579"
                                 y3="-0.365334"
                                 z3="-0.506874"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.721969"
                                 y3="1.316532"
                                 z3="-0.600652"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.143592"
                                 y3="1.57615"
                                 z3="1.44975"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.344047"
                                 y3="0.590981"
                                 z3="0.528977"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.70648"
                                 y3="-3.964357"
                                 z3="-0.804083"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.154627"
                                 y3="1.074087"
                                 z3="-0.921621"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.264646"
                                 y3="1.513013"
                                 z3="1.486756"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.9824"
                                 y3="2.733162"
                                 z3="-2.081776"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.150899"
                                 y3="3.499836"
                                 z3="-3.599032"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.538404"
                                 y3="1.933982"
                                 z3="-1.803912"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.185986"
                                 y3="-1.481658"
                                 z3="3.61022"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.414818"
                                 y3="0.588612"
                                 z3="4.0942"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.003727"
                                 y3="-2.663862"
                                 z3="0.901844"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.02339"
                                 y3="3.85743"
                                 z3="0.241613"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.071308"
                                 y3="-3.977987"
                                 z3="3.13313"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.960741"
                                 y3="-0.650061"
                                 z3="2.066828"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0907,-2.3226,2.5445;1.6893,-1.9084,3.0817;.2274,2.128,-2.5688;.4455,.7697,-3.6403;-3.2119,.5876,-3.5204;2.6089,2.2402,-.2706;4.0717,1.4026,-.6996;-1.7169,-2.5159,-.8598;-2.7887,.4681,-1.8209;-3.0289,-1.4749,-1.8128;2.3601,-.1264,2.5047;-.4281,-2.8891,-1.9732;.6163,-.5524,1.3608;-1.3176,-.3653,-.5069;.722,1.3165,-.6007;-1.1436,1.5761,1.4498;-.344,.591,.529;-2.7065,-3.9644,-.8041;-4.1546,1.0741,-.9216;2.2646,1.513,1.4868;1.9824,2.7332,-2.0818;-.1509,3.4998,-3.599;-1.5384,1.934,-1.8039;-1.186,-1.4817,3.6102;2.4148,.5886,4.0942;-1.0037,-2.6639,.9018;3.0234,3.8574,.2416;-.0713,-3.978,3.1331;3.9607,-.6501,2.0668;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43886603</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00390280</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">0.00101206</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">0.00390280</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101206</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04006485</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">0.01144570</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="W"
                                 id="a1"
                                 x3="-0.079633"
                                 y3="-2.326216"
                                 z3="2.536862"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.689577"
                                 y3="-1.892347"
                                 z3="3.099099"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.230108"
                                 y3="2.120752"
                                 z3="-2.569014"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.423684"
                                 y3="0.767377"
                                 z3="-3.651329"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.222294"
                                 y3="0.600124"
                                 z3="-3.520478"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.612728"
                                 y3="2.231484"
                                 z3="-0.274372"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.084316"
                                 y3="1.398901"
                                 z3="-0.683934"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.724061"
                                 y3="-2.512541"
                                 z3="-0.862135"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.790933"
                                 y3="0.473939"
                                 z3="-1.823545"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.032224"
                                 y3="-1.468928"
                                 z3="-1.818041"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.358765"
                                 y3="-0.115833"
                                 z3="2.518031"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.443293"
                                 y3="-2.891706"
                                 z3="-1.982834"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.618161"
                                 y3="-0.554178"
                                 z3="1.363454"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.318838"
                                 y3="-0.366362"
                                 z3="-0.507716"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.720947"
                                 y3="1.31126"
                                 z3="-0.60157"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.144253"
                                 y3="1.571836"
                                 z3="1.452642"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.344737"
                                 y3="0.587659"
                                 z3="0.530526"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.71843"
                                 y3="-3.957755"
                                 z3="-0.796158"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.152584"
                                 y3="1.078015"
                                 z3="-0.916774"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.261295"
                                 y3="1.518341"
                                 z3="1.488648"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.000921"
                                 y3="2.693097"
                                 z3="-2.096797"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.139125"
                                 y3="3.505366"
                                 z3="-3.58489"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.538801"
                                 y3="1.937077"
                                 z3="-1.803173"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.189475"
                                 y3="-1.51314"
                                 z3="3.60872"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.402786"
                                 y3="0.612426"
                                 z3="4.101608"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.996626"
                                 y3="-2.656466"
                                 z3="0.89375"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.011248"
                                 y3="3.856797"
                                 z3="0.223795"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.038946"
                                 y3="-3.989004"
                                 z3="3.103801"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.965021"
                                 y3="-0.633074"
                                 z3="2.092525"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0796,-2.3262,2.5369;1.6896,-1.8923,3.0991;.2301,2.1208,-2.569;.4237,.7674,-3.6513;-3.2223,.6001,-3.5205;2.6127,2.2315,-.2744;4.0843,1.3989,-.6839;-1.7241,-2.5125,-.8621;-2.7909,.4739,-1.8235;-3.0322,-1.4689,-1.818;2.3588,-.1158,2.518;-.4433,-2.8917,-1.9828;.6182,-.5542,1.3635;-1.3188,-.3664,-.5077;.7209,1.3113,-.6016;-1.1443,1.5718,1.4526;-.3447,.5877,.5305;-2.7184,-3.9578,-.7962;-4.1526,1.078,-.9168;2.2613,1.5183,1.4886;2.0009,2.6931,-2.0968;-.1391,3.5054,-3.5849;-1.5388,1.9371,-1.8032;-1.1895,-1.5131,3.6087;2.4028,.6124,4.1016;-.9966,-2.6565,.8938;3.0112,3.8568,.2238;-.0389,-3.989,3.1038;3.965,-.6331,2.0925;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43895125</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00347985</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">0.00100768</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">0.00347985</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100768</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06724192</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">0.02131090</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="W"
                                 id="a1"
                                 x3="-0.061806"
                                 y3="-2.334192"
                                 z3="2.522438"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.685022"
                                 y3="-1.861948"
                                 z3="3.133733"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.232226"
                                 y3="2.108737"
                                 z3="-2.568874"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.383661"
                                 y3="0.767908"
                                 z3="-3.672764"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.248658"
                                 y3="0.624398"
                                 z3="-3.516072"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.625014"
                                 y3="2.216358"
                                 z3="-0.285242"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.110973"
                                 y3="1.395098"
                                 z3="-0.666255"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.734585"
                                 y3="-2.50829"
                                 z3="-0.867087"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.797832"
                                 y3="0.48311"
                                 z3="-1.825598"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.039248"
                                 y3="-1.459867"
                                 z3="-1.826459"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.354368"
                                 y3="-0.094131"
                                 z3="2.546833"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.46801"
                                 y3="-2.896262"
                                 z3="-2.001091"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.624236"
                                 y3="-0.556272"
                                 z3="1.366253"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.321391"
                                 y3="-0.370372"
                                 z3="-0.510059"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.724857"
                                 y3="1.301154"
                                 z3="-0.606003"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.140631"
                                 y3="1.568059"
                                 z3="1.451736"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.343327"
                                 y3="0.581119"
                                 z3="0.530664"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.740031"
                                 y3="-3.945862"
                                 z3="-0.788282"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.148973"
                                 y3="1.082077"
                                 z3="-0.900485"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.266843"
                                 y3="1.525522"
                                 z3="1.488787"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.028961"
                                 y3="2.625855"
                                 z3="-2.122738"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.120743"
                                 y3="3.517194"
                                 z3="-3.556362"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.540027"
                                 y3="1.9404"
                                 z3="-1.800711"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.200544"
                                 y3="-1.572249"
                                 z3="3.600863"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.369453"
                                 y3="0.660032"
                                 z3="4.118155"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.986298"
                                 y3="-2.653224"
                                 z3="0.879717"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.00012"
                                 y3="3.854037"
                                 z3="0.187524"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.01988"
                                 y3="-4.007425"
                                 z3="3.052762"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.97179"
                                 y3="-0.604062"
                                 z3="2.15532"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0618,-2.3342,2.5224;1.685,-1.8619,3.1337;.2322,2.1087,-2.5689;.3837,.7679,-3.6728;-3.2487,.6244,-3.5161;2.625,2.2164,-.2852;4.111,1.3951,-.6663;-1.7346,-2.5083,-.8671;-2.7978,.4831,-1.8256;-3.0392,-1.4599,-1.8265;2.3544,-.0941,2.5468;-.468,-2.8963,-2.0011;.6242,-.5563,1.3663;-1.3214,-.3704,-.5101;.7249,1.3012,-.606;-1.1406,1.5681,1.4517;-.3433,.5811,.5307;-2.74,-3.9459,-.7883;-4.149,1.0821,-.9005;2.2668,1.5255,1.4888;2.029,2.6259,-2.1227;-.1207,3.5172,-3.5564;-1.54,1.9404,-1.8007;-1.2005,-1.5722,3.6009;2.3695,.66,4.1182;-.9863,-2.6532,.8797;3.0001,3.854,.1875;.0199,-4.0074,3.0528;3.9718,-.6041,2.1553;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43905968</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00553871</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">0.00119817</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">0.00553871</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119817</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04121169</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">0.01235061</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="W"
                                 id="a1"
                                 x3="-0.054063"
                                 y3="-2.338351"
                                 z3="2.513788"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.678981"
                                 y3="-1.844076"
                                 z3="3.153422"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.234228"
                                 y3="2.101226"
                                 z3="-2.569334"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.3646"
                                 y3="0.768587"
                                 z3="-3.686018"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.267224"
                                 y3="0.640915"
                                 z3="-3.507803"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.632919"
                                 y3="2.209371"
                                 z3="-0.293174"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.127222"
                                 y3="1.396517"
                                 z3="-0.659555"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.737953"
                                 y3="-2.506114"
                                 z3="-0.870901"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.802368"
                                 y3="0.488088"
                                 z3="-1.822197"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.042899"
                                 y3="-1.454445"
                                 z3="-1.830391"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.349418"
                                 y3="-0.080351"
                                 z3="2.562217"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.478915"
                                 y3="-2.90151"
                                 z3="-2.010886"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.629593"
                                 y3="-0.559595"
                                 z3="1.363088"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.321148"
                                 y3="-0.373967"
                                 z3="-0.51246"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.728207"
                                 y3="1.296649"
                                 z3="-0.609589"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.135941"
                                 y3="1.564085"
                                 z3="1.451754"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.34115"
                                 y3="0.576245"
                                 z3="0.529173"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.75264"
                                 y3="-3.937098"
                                 z3="-0.786842"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.145274"
                                 y3="1.083796"
                                 z3="-0.883315"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.27329"
                                 y3="1.526849"
                                 z3="1.484581"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.045013"
                                 y3="2.591995"
                                 z3="-2.138879"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.112712"
                                 y3="3.522797"
                                 z3="-3.54004"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.537717"
                                 y3="1.939319"
                                 z3="-1.797742"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.20923"
                                 y3="-1.603409"
                                 z3="3.593348"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.343315"
                                 y3="0.689429"
                                 z3="4.125728"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.982237"
                                 y3="-2.657886"
                                 z3="0.872006"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.994804"
                                 y3="3.852917"
                                 z3="0.167877"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.052108"
                                 y3="-4.015434"
                                 z3="3.026314"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.973075"
                                 y3="-0.589651"
                                 z3="2.196531"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0541,-2.3384,2.5138;1.679,-1.8441,3.1534;.2342,2.1012,-2.5693;.3646,.7686,-3.686;-3.2672,.6409,-3.5078;2.6329,2.2094,-.2932;4.1272,1.3965,-.6596;-1.738,-2.5061,-.8709;-2.8024,.4881,-1.8222;-3.0429,-1.4544,-1.8304;2.3494,-.0804,2.5622;-.4789,-2.9015,-2.0109;.6296,-.5596,1.3631;-1.3211,-.374,-.5125;.7282,1.2966,-.6096;-1.1359,1.5641,1.4518;-.3412,.5762,.5292;-2.7526,-3.9371,-.7868;-4.1453,1.0838,-.8833;2.2733,1.5268,1.4846;2.045,2.592,-2.1389;-.1127,3.5228,-3.54;-1.5377,1.9393,-1.7977;-1.2092,-1.6034,3.5933;2.3433,.6894,4.1257;-.9822,-2.6579,.872;2.9948,3.8529,.1679;.0521,-4.0154,3.0263;3.9731,-.5897,2.1965;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43908901</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00521420</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">0.00116884</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">0.00521420</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116884</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05953007</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">0.01542725</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="W"
                                 id="a1"
                                 x3="-0.051972"
                                 y3="-2.344761"
                                 z3="2.504576"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.664293"
                                 y3="-1.823589"
                                 z3="3.17241"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.237423"
                                 y3="2.091998"
                                 z3="-2.571537"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.353491"
                                 y3="0.76934"
                                 z3="-3.702021"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.298342"
                                 y3="0.663075"
                                 z3="-3.486181"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.645669"
                                 y3="2.20427"
                                 z3="-0.305941"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.1464"
                                 y3="1.400084"
                                 z3="-0.664397"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.735587"
                                 y3="-2.503017"
                                 z3="-0.877795"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.809988"
                                 y3="0.492567"
                                 z3="-1.808853"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.044925"
                                 y3="-1.44729"
                                 z3="-1.833308"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.338735"
                                 y3="-0.062653"
                                 z3="2.57607"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.481658"
                                 y3="-2.908863"
                                 z3="-2.019838"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.635704"
                                 y3="-0.562291"
                                 z3="1.355282"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.319393"
                                 y3="-0.378247"
                                 z3="-0.512637"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.734961"
                                 y3="1.291783"
                                 z3="-0.615022"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.127516"
                                 y3="1.559793"
                                 z3="1.449915"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.33648"
                                 y3="0.571471"
                                 z3="0.524142"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.763067"
                                 y3="-3.924691"
                                 z3="-0.792319"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.139082"
                                 y3="1.084624"
                                 z3="-0.848014"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.289716"
                                 y3="1.521458"
                                 z3="1.469667"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.057073"
                                 y3="2.56883"
                                 z3="-2.154638"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.106035"
                                 y3="3.525671"
                                 z3="-3.525404"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.53092"
                                 y3="1.930807"
                                 z3="-1.794059"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.225723"
                                 y3="-1.639462"
                                 z3="3.584029"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.297458"
                                 y3="0.727053"
                                 z3="4.129026"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.979046"
                                 y3="-2.672306"
                                 z3="0.86257"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.997693"
                                 y3="3.85201"
                                 z3="0.146875"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.086029"
                                 y3="-4.023525"
                                 z3="3.002039"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.970386"
                                 y3="-0.577239"
                                 z3="2.256061"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.052,-2.3448,2.5046;1.6643,-1.8236,3.1724;.2374,2.092,-2.5715;.3535,.7693,-3.702;-3.2983,.6631,-3.4862;2.6457,2.2043,-.3059;4.1464,1.4001,-.6644;-1.7356,-2.503,-.8778;-2.81,.4926,-1.8089;-3.0449,-1.4473,-1.8333;2.3387,-.0627,2.5761;-.4817,-2.9089,-2.0198;.6357,-.5623,1.3553;-1.3194,-.3782,-.5126;.735,1.2918,-.615;-1.1275,1.5598,1.4499;-.3365,.5715,.5241;-2.7631,-3.9247,-.7923;-4.1391,1.0846,-.848;2.2897,1.5215,1.4697;2.0571,2.5688,-2.1546;-.106,3.5257,-3.5254;-1.5309,1.9308,-1.7941;-1.2257,-1.6395,3.584;2.2975,.7271,4.129;-.979,-2.6723,.8626;2.9977,3.852,.1469;.086,-4.0235,3.002;3.9704,-.5772,2.2561;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43912247</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349733</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">0.00091557</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">0.00349733</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091557</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02497977</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">0.00650355</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="W"
                                 id="a1"
                                 x3="-0.052116"
                                 y3="-2.346689"
                                 z3="2.502648"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.657333"
                                 y3="-1.815369"
                                 z3="3.179622"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.239078"
                                 y3="2.087799"
                                 z3="-2.572972"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.350563"
                                 y3="0.768251"
                                 z3="-3.707479"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.313212"
                                 y3="0.673671"
                                 z3="-3.475435"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.649445"
                                 y3="2.201788"
                                 z3="-0.311853"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.152659"
                                 y3="1.400558"
                                 z3="-0.667592"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.733584"
                                 y3="-2.500647"
                                 z3="-0.880726"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.812912"
                                 y3="0.494467"
                                 z3="-1.802356"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.043637"
                                 y3="-1.443545"
                                 z3="-1.835997"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.334103"
                                 y3="-0.056093"
                                 z3="2.579601"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.480934"
                                 y3="-2.91104"
                                 z3="-2.022517"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.638924"
                                 y3="-0.566018"
                                 z3="1.350747"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.317319"
                                 y3="-0.379965"
                                 z3="-0.512178"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.73642"
                                 y3="1.289901"
                                 z3="-0.617664"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.122037"
                                 y3="1.556265"
                                 z3="1.449444"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.333059"
                                 y3="0.569002"
                                 z3="0.521614"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.765417"
                                 y3="-3.919085"
                                 z3="-0.794233"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.134815"
                                 y3="1.084866"
                                 z3="-0.830481"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.295209"
                                 y3="1.516818"
                                 z3="1.46103"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.061936"
                                 y3="2.561145"
                                 z3="-2.161074"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.102562"
                                 y3="3.526503"
                                 z3="-3.520048"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.52845"
                                 y3="1.927033"
                                 z3="-1.793966"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.233001"
                                 y3="-1.65265"
                                 z3="3.581555"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.27639"
                                 y3="0.743203"
                                 z3="4.127179"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.976142"
                                 y3="-2.675538"
                                 z3="0.858701"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.995467"
                                 y3="3.850616"
                                 z3="0.141892"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.097174"
                                 y3="-4.026688"
                                 z3="2.992198"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.969798"
                                 y3="-0.571659"
                                 z3="2.281041"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0521,-2.3467,2.5026;1.6573,-1.8154,3.1796;.2391,2.0878,-2.573;.3506,.7683,-3.7075;-3.3132,.6737,-3.4754;2.6494,2.2018,-.3119;4.1527,1.4006,-.6676;-1.7336,-2.5006,-.8807;-2.8129,.4945,-1.8024;-3.0436,-1.4435,-1.836;2.3341,-.0561,2.5796;-.4809,-2.911,-2.0225;.6389,-.566,1.3507;-1.3173,-.38,-.5122;.7364,1.2899,-.6177;-1.122,1.5563,1.4494;-.3331,.569,.5216;-2.7654,-3.9191,-.7942;-4.1348,1.0849,-.8305;2.2952,1.5168,1.461;2.0619,2.5611,-2.1611;-.1026,3.5265,-3.52;-1.5285,1.927,-1.794;-1.233,-1.6526,3.5816;2.2764,.7432,4.1272;-.9761,-2.6755,.8587;2.9955,3.8506,.1419;.0972,-4.0267,2.9922;3.9698,-.5717,2.281;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43913158</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00352618</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">0.00072359</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">0.00352618</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072359</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03911092</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">0.01016262</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="W"
                                 id="a1"
                                 x3="-0.050252"
                                 y3="-2.349689"
                                 z3="2.499245"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.648329"
                                 y3="-1.802354"
                                 z3="3.191922"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.240183"
                                 y3="2.081376"
                                 z3="-2.57414"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.340232"
                                 y3="0.766154"
                                 z3="-3.714548"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.336696"
                                 y3="0.690208"
                                 z3="-3.463268"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.656166"
                                 y3="2.195128"
                                 z3="-0.320864"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.162908"
                                 y3="1.396995"
                                 z3="-0.670662"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.731868"
                                 y3="-2.496331"
                                 z3="-0.884939"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.818019"
                                 y3="0.498209"
                                 z3="-1.797026"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.040097"
                                 y3="-1.437608"
                                 z3="-1.843767"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.32863"
                                 y3="-0.046613"
                                 z3="2.586825"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.481947"
                                 y3="-2.911786"
                                 z3="-2.027763"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.643683"
                                 y3="-0.570482"
                                 z3="1.347618"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.316095"
                                 y3="-0.380884"
                                 z3="-0.510587"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.737562"
                                 y3="1.287451"
                                 z3="-0.620674"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.113064"
                                 y3="1.552395"
                                 z3="1.452034"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.328401"
                                 y3="0.56621"
                                 z3="0.519836"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.769089"
                                 y3="-3.910862"
                                 z3="-0.796329"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.129768"
                                 y3="1.083878"
                                 z3="-0.808508"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.300843"
                                 y3="1.510361"
                                 z3="1.449792"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.06944"
                                 y3="2.542652"
                                 z3="-2.170341"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.095908"
                                 y3="3.528235"
                                 z3="-3.510542"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.528282"
                                 y3="1.924874"
                                 z3="-1.795959"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.243585"
                                 y3="-1.677513"
                                 z3="3.578433"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.244883"
                                 y3="0.767704"
                                 z3="4.125189"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.969168"
                                 y3="-2.676626"
                                 z3="0.851599"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.993861"
                                 y3="3.84597"
                                 z3="0.13164"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.119537"
                                 y3="-4.031233"
                                 z3="2.97633"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.971282"
                                 y3="-0.558918"
                                 z3="2.320152"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0503,-2.3497,2.4992;1.6483,-1.8024,3.1919;.2402,2.0814,-2.5741;.3402,.7662,-3.7145;-3.3367,.6902,-3.4633;2.6562,2.1951,-.3209;4.1629,1.397,-.6707;-1.7319,-2.4963,-.8849;-2.818,.4982,-1.797;-3.0401,-1.4376,-1.8438;2.3286,-.0466,2.5868;-.4819,-2.9118,-2.0278;.6437,-.5705,1.3476;-1.3161,-.3809,-.5106;.7376,1.2875,-.6207;-1.1131,1.5524,1.452;-.3284,.5662,.5198;-2.7691,-3.9109,-.7963;-4.1298,1.0839,-.8085;2.3008,1.5104,1.4498;2.0694,2.5427,-2.1703;-.0959,3.5282,-3.5105;-1.5283,1.9249,-1.796;-1.2436,-1.6775,3.5784;2.2449,.7677,4.1252;-.9692,-2.6766,.8516;2.9939,3.846,.1316;.1195,-4.0312,2.9763;3.9713,-.5589,2.3202;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43912612</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00340730</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">0.00062882</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">0.00340730</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062882</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03328092</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">0.00941978</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="W"
                                 id="a1"
                                 x3="-0.046741"
                                 y3="-2.352604"
                                 z3="2.495518"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.642085"
                                 y3="-1.791026"
                                 z3="3.201863"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.241504"
                                 y3="2.074706"
                                 z3="-2.574892"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.332397"
                                 y3="0.761319"
                                 z3="-3.718079"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.359681"
                                 y3="0.706071"
                                 z3="-3.451651"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.661728"
                                 y3="2.188514"
                                 z3="-0.328467"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.170343"
                                 y3="1.390412"
                                 z3="-0.671652"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.730272"
                                 y3="-2.4920"
                                 z3="-0.888725"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.822688"
                                 y3="0.502143"
                                 z3="-1.792547"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.036303"
                                 y3="-1.432112"
                                 z3="-1.851596"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.322362"
                                 y3="-0.036676"
                                 z3="2.592883"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.483591"
                                 y3="-2.911164"
                                 z3="-2.033607"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.647345"
                                 y3="-0.573801"
                                 z3="1.345494"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.316042"
                                 y3="-0.381215"
                                 z3="-0.508444"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.737297"
                                 y3="1.286831"
                                 z3="-0.622213"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.105923"
                                 y3="1.549561"
                                 z3="1.457176"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.325611"
                                 y3="0.564886"
                                 z3="0.519641"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.7722"
                                 y3="-3.90313"
                                 z3="-0.798059"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.124235"
                                 y3="1.08237"
                                 z3="-0.787411"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.30264"
                                 y3="1.507495"
                                 z3="1.441479"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.076651"
                                 y3="2.525044"
                                 z3="-2.178392"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.088171"
                                 y3="3.526332"
                                 z3="-3.50584"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.52843"
                                 y3="1.923937"
                                 z3="-1.798289"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.251199"
                                 y3="-1.701938"
                                 z3="3.575771"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.214389"
                                 y3="0.788813"
                                 z3="4.123666"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.960753"
                                 y3="-2.676331"
                                 z3="0.844424"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.996852"
                                 y3="3.840558"
                                 z3="0.120979"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.140356"
                                 y3="-4.036281"
                                 z3="2.958239"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.971192"
                                 y3="-0.543813"
                                 z3="2.353433"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0467,-2.3526,2.4955;1.6421,-1.791,3.2019;.2415,2.0747,-2.5749;.3324,.7613,-3.7181;-3.3597,.7061,-3.4517;2.6617,2.1885,-.3285;4.1703,1.3904,-.6717;-1.7303,-2.492,-.8887;-2.8227,.5021,-1.7925;-3.0363,-1.4321,-1.8516;2.3224,-.0367,2.5929;-.4836,-2.9112,-2.0336;.6473,-.5738,1.3455;-1.316,-.3812,-.5084;.7373,1.2868,-.6222;-1.1059,1.5496,1.4572;-.3256,.5649,.5196;-2.7722,-3.9031,-.7981;-4.1242,1.0824,-.7874;2.3026,1.5075,1.4415;2.0767,2.525,-2.1784;-.0882,3.5263,-3.5058;-1.5284,1.9239,-1.7983;-1.2512,-1.7019,3.5758;2.2144,.7888,4.1237;-.9608,-2.6763,.8444;2.9969,3.8406,.121;.1404,-4.0363,2.9582;3.9712,-.5438,2.3534;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43910440</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00303062</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">0.00058845</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">0.00303062</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058845</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03648501</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">0.01047380</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="W"
                                 id="a1"
                                 x3="-0.042342"
                                 y3="-2.355798"
                                 z3="2.491025"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.635432"
                                 y3="-1.778521"
                                 z3="3.212563"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.242923"
                                 y3="2.067049"
                                 z3="-2.575578"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.323298"
                                 y3="0.755503"
                                 z3="-3.721549"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.384759"
                                 y3="0.723701"
                                 z3="-3.438799"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.667878"
                                 y3="2.180865"
                                 z3="-0.336627"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.178453"
                                 y3="1.382487"
                                 z3="-0.672045"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.728714"
                                 y3="-2.487102"
                                 z3="-0.892926"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.82781"
                                 y3="0.506681"
                                 z3="-1.787853"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.032175"
                                 y3="-1.42584"
                                 z3="-1.860404"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.31536"
                                 y3="-0.025498"
                                 z3="2.599742"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.485813"
                                 y3="-2.910239"
                                 z3="-2.040314"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.651324"
                                 y3="-0.576946"
                                 z3="1.343544"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.3162"
                                 y3="-0.381394"
                                 z3="-0.505982"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.736833"
                                 y3="1.28618"
                                 z3="-0.623653"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.098492"
                                 y3="1.546595"
                                 z3="1.463003"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.322863"
                                 y3="0.563578"
                                 z3="0.519715"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.775766"
                                 y3="-3.894492"
                                 z3="-0.799756"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.118001"
                                 y3="1.080699"
                                 z3="-0.764627"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.30409"
                                 y3="1.504798"
                                 z3="1.432913"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.084556"
                                 y3="2.504488"
                                 z3="-2.187077"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.079235"
                                 y3="3.523764"
                                 z3="-3.500798"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.528759"
                                 y3="1.923248"
                                 z3="-1.800838"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.258857"
                                 y3="-1.729633"
                                 z3="3.572509"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.180839"
                                 y3="0.811755"
                                 z3="4.121893"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.951272"
                                 y3="-2.675723"
                                 z3="0.836285"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.000484"
                                 y3="3.834338"
                                 z3="0.108761"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.164267"
                                 y3="-4.041501"
                                 z3="2.937655"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.970619"
                                 y3="-0.526144"
                                 z3="2.389918"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0423,-2.3558,2.491;1.6354,-1.7785,3.2126;.2429,2.067,-2.5756;.3233,.7555,-3.7215;-3.3848,.7237,-3.4388;2.6679,2.1809,-.3366;4.1785,1.3825,-.672;-1.7287,-2.4871,-.8929;-2.8278,.5067,-1.7879;-3.0322,-1.4258,-1.8604;2.3154,-.0255,2.5997;-.4858,-2.9102,-2.0403;.6513,-.5769,1.3435;-1.3162,-.3814,-.506;.7368,1.2862,-.6237;-1.0985,1.5466,1.463;-.3229,.5636,.5197;-2.7758,-3.8945,-.7998;-4.118,1.0807,-.7646;2.3041,1.5048,1.4329;2.0846,2.5045,-2.1871;-.0792,3.5238,-3.5008;-1.5288,1.9232,-1.8008;-1.2589,-1.7296,3.5725;2.1808,.8118,4.1219;-.9513,-2.6757,.8363;3.0005,3.8343,.1088;.1643,-4.0415,2.9377;3.9706,-.5261,2.3899;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43906602</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00267099</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">0.00066830</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">0.00267099</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066830</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02462505</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">0.00810108</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="W"
                                 id="a1"
                                 x3="-0.034834"
                                 y3="-2.359061"
                                 z3="2.484653"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.634157"
                                 y3="-1.769564"
                                 z3="3.219293"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.244283"
                                 y3="2.059998"
                                 z3="-2.575826"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.313562"
                                 y3="0.748821"
                                 z3="-3.722999"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.398902"
                                 y3="0.736158"
                                 z3="-3.432758"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.671749"
                                 y3="2.174389"
                                 z3="-0.340126"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.183438"
                                 y3="1.373961"
                                 z3="-0.665221"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.729843"
                                 y3="-2.483845"
                                 z3="-0.895917"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.831102"
                                 y3="0.511689"
                                 z3="-1.786512"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.0321"
                                 y3="-1.420728"
                                 z3="-1.865082"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.309886"
                                 y3="-0.015082"
                                 z3="2.608193"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.492133"
                                 y3="-2.910133"
                                 z3="-2.047743"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.652322"
                                 y3="-0.576885"
                                 z3="1.345113"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.317865"
                                 y3="-0.380236"
                                 z3="-0.505085"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.735681"
                                 y3="1.285873"
                                 z3="-0.62336"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.097887"
                                 y3="1.546109"
                                 z3="1.465691"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.323413"
                                 y3="0.563239"
                                 z3="0.521418"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.781255"
                                 y3="-3.887762"
                                 z3="-0.79812"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.115056"
                                 y3="1.081574"
                                 z3="-0.753399"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.301016"
                                 y3="1.509515"
                                 z3="1.433237"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.091981"
                                 y3="2.481985"
                                 z3="-2.193773"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.070156"
                                 y3="3.520194"
                                 z3="-3.498228"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.528434"
                                 y3="1.924931"
                                 z3="-1.800822"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.25945"
                                 y3="-1.75337"
                                 z3="3.568663"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.161766"
                                 y3="0.8267"
                                 z3="4.126495"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.944242"
                                 y3="-2.676182"
                                 z3="0.829275"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.004578"
                                 y3="3.830433"
                                 z3="0.095004"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.188892"
                                 y3="-4.046206"
                                 z3="2.917275"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.968662"
                                 y3="-0.509616"
                                 z3="2.411359"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:-.0348,-2.3591,2.4847;1.6342,-1.7696,3.2193;.2443,2.06,-2.5758;.3136,.7488,-3.723;-3.3989,.7362,-3.4328;2.6717,2.1744,-.3401;4.1834,1.374,-.6652;-1.7298,-2.4838,-.8959;-2.8311,.5117,-1.7865;-3.0321,-1.4207,-1.8651;2.3099,-.0151,2.6082;-.4921,-2.9101,-2.0477;.6523,-.5769,1.3451;-1.3179,-.3802,-.5051;.7357,1.2859,-.6234;-1.0979,1.5461,1.4657;-.3234,.5632,.5214;-2.7813,-3.8878,-.7981;-4.1151,1.0816,-.7534;2.301,1.5095,1.4332;2.092,2.482,-2.1938;-.0702,3.5202,-3.4982;-1.5284,1.9249,-1.8008;-1.2594,-1.7534,3.5687;2.1618,.8267,4.1265;-.9442,-2.6762,.8293;3.0046,3.8304,.095;.1889,-4.0462,2.9173;3.9687,-.5096,2.4114;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43906662</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224960</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">0.00057785</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">0.00224960</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057785</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29616250</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">0.10090423</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="W"
                                 id="a1"
                                 x3="0.053639"
                                 y3="-2.38498"
                                 z3="2.40562"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.597532"
                                 y3="-1.657952"
                                 z3="3.303378"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.248751"
                                 y3="1.976938"
                                 z3="-2.573051"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.188369"
                                 y3="0.679248"
                                 z3="-3.736209"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.577801"
                                 y3="0.897569"
                                 z3="-3.332742"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.723513"
                                 y3="2.07316"
                                 z3="-0.392837"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.229602"
                                 y3="1.230442"
                                 z3="-0.618273"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.722578"
                                 y3="-2.439097"
                                 z3="-0.942637"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.871773"
                                 y3="0.56907"
                                 z3="-1.758689"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.014867"
                                 y3="-1.356309"
                                 z3="-1.931853"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.234397"
                                 y3="0.112931"
                                 z3="2.70824"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.538288"
                                 y3="-2.890106"
                                 z3="-2.140272"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.672858"
                                 y3="-0.551629"
                                 z3="1.361174"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.338143"
                                 y3="-0.369564"
                                 z3="-0.483359"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.718346"
                                 y3="1.275641"
                                 z3="-0.618082"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.100481"
                                 y3="1.539147"
                                 z3="1.501884"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.337628"
                                 y3="0.562213"
                                 z3="0.542529"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.817005"
                                 y3="-3.807271"
                                 z3="-0.804098"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.071893"
                                 y3="1.072025"
                                 z3="-0.599796"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.285342"
                                 y3="1.54752"
                                 z3="1.420946"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.149957"
                                 y3="2.215422"
                                 z3="-2.256116"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.029418"
                                 y3="3.475178"
                                 z3="-3.461029"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.532445"
                                 y3="1.94769"
                                 z3="-1.794601"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.257858"
                                 y3="-2.035261"
                                 z3="3.502054"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.897065"
                                 y3="1.010472"
                                 z3="4.161774"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.846873"
                                 y3="-2.679301"
                                 z3="0.734663"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.093623"
                                 y3="3.74658"
                                 z3="-0.075113"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.485054"
                                 y3="-4.062805"
                                 z3="2.690473"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.925468"
                                 y3="-0.310073"
                                 z3="2.706725"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.0536,-2.385,2.4056;1.5975,-1.658,3.3034;.2488,1.9769,-2.5731;.1884,.6792,-3.7362;-3.5778,.8976,-3.3327;2.7235,2.0732,-.3928;4.2296,1.2304,-.6183;-1.7226,-2.4391,-.9426;-2.8718,.5691,-1.7587;-3.0149,-1.3563,-1.9319;2.2344,.1129,2.7082;-.5383,-2.8901,-2.1403;.6729,-.5516,1.3612;-1.3381,-.3696,-.4834;.7183,1.2756,-.6181;-1.1005,1.5391,1.5019;-.3376,.5622,.5425;-2.817,-3.8073,-.8041;-4.0719,1.072,-.5998;2.2853,1.5475,1.4209;2.15,2.2154,-2.2561;.0294,3.4752,-3.461;-1.5324,1.9477,-1.7946;-1.2579,-2.0353,3.5021;1.8971,1.0105,4.1618;-.8469,-2.6793,.7347;3.0936,3.7466,-.0751;.4851,-4.0628,2.6905;3.9255,-.3101,2.7067;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43834101</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00924202</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">0.00247955</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">0.00924202</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00247955</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02338623</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">0.00714672</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="W"
                                 id="a1"
                                 x3="0.05849"
                                 y3="-2.389606"
                                 z3="2.40921"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.605436"
                                 y3="-1.664369"
                                 z3="3.300753"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.252213"
                                 y3="1.977865"
                                 z3="-2.575181"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.198497"
                                 y3="0.677759"
                                 z3="-3.736594"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.568598"
                                 y3="0.887208"
                                 z3="-3.342141"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.71231"
                                 y3="2.071685"
                                 z3="-0.38528"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.214508"
                                 y3="1.221063"
                                 z3="-0.607793"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.722871"
                                 y3="-2.433806"
                                 z3="-0.936094"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.871956"
                                 y3="0.57011"
                                 z3="-1.7615"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.016081"
                                 y3="-1.35637"
                                 z3="-1.928719"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.231296"
                                 y3="0.111256"
                                 z3="2.70528"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.53785"
                                 y3="-2.887614"
                                 z3="-2.132061"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.665366"
                                 y3="-0.558148"
                                 z3="1.364381"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.343854"
                                 y3="-0.362593"
                                 z3="-0.479868"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.711656"
                                 y3="1.27699"
                                 z3="-0.617546"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.096758"
                                 y3="1.547625"
                                 z3="1.505744"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.33978"
                                 y3="0.566567"
                                 z3="0.546798"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.814017"
                                 y3="-3.803177"
                                 z3="-0.790012"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.080072"
                                 y3="1.079427"
                                 z3="-0.613428"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.274245"
                                 y3="1.555182"
                                 z3="1.42998"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.155127"
                                 y3="2.218145"
                                 z3="-2.258557"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.039507"
                                 y3="3.476595"
                                 z3="-3.464132"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.530936"
                                 y3="1.943946"
                                 z3="-1.801741"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.247279"
                                 y3="-2.038255"
                                 z3="3.511789"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.908395"
                                 y3="1.005955"
                                 z3="4.163861"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.844571"
                                 y3="-2.671674"
                                 z3="0.739284"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.084375"
                                 y3="3.746933"
                                 z3="-0.077904"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.485443"
                                 y3="-4.072751"
                                 z3="2.667086"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.923057"
                                 y3="-0.309048"
                                 z3="2.685081"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.0585,-2.3896,2.4092;1.6054,-1.6644,3.3008;.2522,1.9779,-2.5752;.1985,.6778,-3.7366;-3.5686,.8872,-3.3421;2.7123,2.0717,-.3853;4.2145,1.2211,-.6078;-1.7229,-2.4338,-.9361;-2.872,.5701,-1.7615;-3.0161,-1.3564,-1.9287;2.2313,.1113,2.7053;-.5379,-2.8876,-2.1321;.6654,-.5581,1.3644;-1.3439,-.3626,-.4799;.7117,1.277,-.6175;-1.0968,1.5476,1.5057;-.3398,.5666,.5468;-2.814,-3.8032,-.79;-4.0801,1.0794,-.6134;2.2742,1.5552,1.43;2.1551,2.2181,-2.2586;.0395,3.4766,-3.4641;-1.5309,1.9439,-1.8017;-1.2473,-2.0383,3.5118;1.9084,1.006,4.1639;-.8446,-2.6717,.7393;3.0844,3.7469,-.0779;.4854,-4.0728,2.6671;3.9231,-.309,2.6851;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43860524</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00628276</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">0.00176616</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">0.00628276</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00176616</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07286660</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">0.02250290</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="W"
                                 id="a1"
                                 x3="0.042151"
                                 y3="-2.388746"
                                 z3="2.425686"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.620088"
                                 y3="-1.691328"
                                 z3="3.277762"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.251018"
                                 y3="1.997895"
                                 z3="-2.576826"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.229109"
                                 y3="0.690891"
                                 z3="-3.731499"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.526843"
                                 y3="0.849438"
                                 z3="-3.37009"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.698119"
                                 y3="2.092414"
                                 z3="-0.37092"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.195069"
                                 y3="1.23918"
                                 z3="-0.616034"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.724978"
                                 y3="-2.443849"
                                 z3="-0.925378"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.863392"
                                 y3="0.558733"
                                 z3="-1.770346"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.020684"
                                 y3="-1.370469"
                                 z3="-1.912356"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.247096"
                                 y3="0.085093"
                                 z3="2.68481"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.528764"
                                 y3="-2.890263"
                                 z3="-2.112995"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.656001"
                                 y3="-0.56212"
                                 z3="1.366169"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.343689"
                                 y3="-0.362288"
                                 z3="-0.48177"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.712208"
                                 y3="1.281116"
                                 z3="-0.616575"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.099657"
                                 y3="1.55513"
                                 z3="1.497937"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.34011"
                                 y3="0.569917"
                                 z3="0.544974"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.807149"
                                 y3="-3.820986"
                                 z3="-0.78958"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.093571"
                                 y3="1.084187"
                                 z3="-0.653071"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.272501"
                                 y3="1.55488"
                                 z3="1.43978"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.143456"
                                 y3="2.282293"
                                 z3="-2.244676"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.018579"
                                 y3="3.485711"
                                 z3="-3.479263"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.530934"
                                 y3="1.940971"
                                 z3="-1.80469"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.245158"
                                 y3="-1.979919"
                                 z3="3.530056"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.969942"
                                 y3="0.962956"
                                 z3="4.163118"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.863854"
                                 y3="-2.672582"
                                 z3="0.759367"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.075851"
                                 y3="3.762891"
                                 z3="-0.043429"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.429238"
                                 y3="-4.075959"
                                 z3="2.718324"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.933657"
                                 y3="-0.348289"
                                 z3="2.612215"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.0422,-2.3887,2.4257;1.6201,-1.6913,3.2778;.251,1.9979,-2.5768;.2291,.6909,-3.7315;-3.5268,.8494,-3.3701;2.6981,2.0924,-.3709;4.1951,1.2392,-.616;-1.725,-2.4438,-.9254;-2.8634,.5587,-1.7703;-3.0207,-1.3705,-1.9124;2.2471,.0851,2.6848;-.5288,-2.8903,-2.113;.656,-.5621,1.3662;-1.3437,-.3623,-.4818;.7122,1.2811,-.6166;-1.0997,1.5551,1.4979;-.3401,.5699,.545;-2.8071,-3.821,-.7896;-4.0936,1.0842,-.6531;2.2725,1.5549,1.4398;2.1435,2.2823,-2.2447;.0186,3.4857,-3.4793;-1.5309,1.941,-1.8047;-1.2452,-1.9799,3.5301;1.9699,.963,4.1631;-.8639,-2.6726,.7594;3.0759,3.7629,-.0434;.4292,-4.076,2.7183;3.9337,-.3483,2.6122;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43890170</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00444503</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">0.00146261</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">0.00444503</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146261</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05224194</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">0.01422119</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="W"
                                 id="a1"
                                 x3="0.045258"
                                 y3="-2.386462"
                                 z3="2.427846"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.63997"
                                 y3="-1.707214"
                                 z3="3.258771"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.249801"
                                 y3="2.004746"
                                 z3="-2.577461"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.241002"
                                 y3="0.689767"
                                 z3="-3.723137"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.494676"
                                 y3="0.827102"
                                 z3="-3.395612"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.681546"
                                 y3="2.095828"
                                 z3="-0.353316"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.166662"
                                 y3="1.224075"
                                 z3="-0.603069"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.727983"
                                 y3="-2.446121"
                                 z3="-0.920271"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.857971"
                                 y3="0.556492"
                                 z3="-1.781692"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.024061"
                                 y3="-1.374098"
                                 z3="-1.9041"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.258198"
                                 y3="0.074154"
                                 z3="2.678359"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.529857"
                                 y3="-2.892864"
                                 z3="-2.106031"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.649065"
                                 y3="-0.55808"
                                 z3="1.370518"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.347804"
                                 y3="-0.358082"
                                 z3="-0.481251"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.703502"
                                 y3="1.28699"
                                 z3="-0.609957"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.110564"
                                 y3="1.560999"
                                 z3="1.496954"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.347877"
                                 y3="0.574049"
                                 z3="0.548122"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.807146"
                                 y3="-3.82497"
                                 z3="-0.782939"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.10608"
                                 y3="1.093914"
                                 z3="-0.690018"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.257665"
                                 y3="1.567307"
                                 z3="1.459834"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.134499"
                                 y3="2.304895"
                                 z3="-2.230263"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.012532"
                                 y3="3.483366"
                                 z3="-3.493479"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.53339"
                                 y3="1.945698"
                                 z3="-1.808967"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.228081"
                                 y3="-1.952803"
                                 z3="3.538892"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.015146"
                                 y3="0.934904"
                                 z3="4.172783"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.867621"
                                 y3="-2.668252"
                                 z3="0.765349"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.07666"
                                 y3="3.762923"
                                 z3="-0.028125"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.414408"
                                 y3="-4.075792"
                                 z3="2.732986"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.942497"
                                 y3="-0.355569"
                                 z3="2.559973"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.0453,-2.3865,2.4278;1.64,-1.7072,3.2588;.2498,2.0047,-2.5775;.241,.6898,-3.7231;-3.4947,.8271,-3.3956;2.6815,2.0958,-.3533;4.1667,1.2241,-.6031;-1.728,-2.4461,-.9203;-2.858,.5565,-1.7817;-3.0241,-1.3741,-1.9041;2.2582,.0742,2.6784;-.5299,-2.8929,-2.106;.6491,-.5581,1.3705;-1.3478,-.3581,-.4813;.7035,1.287,-.61;-1.1106,1.561,1.497;-.3479,.574,.5481;-2.8071,-3.825,-.7829;-4.1061,1.0939,-.69;2.2577,1.5673,1.4598;2.1345,2.3049,-2.2303;.0125,3.4834,-3.4935;-1.5334,1.9457,-1.809;-1.2281,-1.9528,3.5389;2.0151,.9349,4.1728;-.8676,-2.6683,.7653;3.0767,3.7629,-.0281;.4144,-4.0758,2.733;3.9425,-.3556,2.56;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43910071</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00367740</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">0.00127876</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">0.00367740</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127876</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05529767</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">0.01598323</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="W"
                                 id="a1"
                                 x3="0.069715"
                                 y3="-2.388546"
                                 z3="2.411587"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.659574"
                                 y3="-1.702893"
                                 z3="3.246967"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.252091"
                                 y3="1.994111"
                                 z3="-2.578855"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.237981"
                                 y3="0.669908"
                                 z3="-3.713896"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.495057"
                                 y3="0.832801"
                                 z3="-3.404209"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.669108"
                                 y3="2.080127"
                                 z3="-0.338557"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.132554"
                                 y3="1.168777"
                                 z3="-0.574843"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.73132"
                                 y3="-2.438436"
                                 z3="-0.923072"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.861533"
                                 y3="0.565368"
                                 z3="-1.78854"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.026034"
                                 y3="-1.363084"
                                 z3="-1.907781"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.255733"
                                 y3="0.089054"
                                 z3="2.688197"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.545124"
                                 y3="-2.897326"
                                 z3="-2.116242"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.645882"
                                 y3="-0.547947"
                                 z3="1.374635"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.357677"
                                 y3="-0.351676"
                                 z3="-0.474371"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.689391"
                                 y3="1.295855"
                                 z3="-0.598047"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.123497"
                                 y3="1.563292"
                                 z3="1.504676"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.360012"
                                 y3="0.578458"
                                 z3="0.554267"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.820361"
                                 y3="-3.807606"
                                 z3="-0.771707"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.111121"
                                 y3="1.10944"
                                 z3="-0.701493"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.231773"
                                 y3="1.591139"
                                 z3="1.480922"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.134807"
                                 y3="2.284486"
                                 z3="-2.221993"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.026563"
                                 y3="3.466049"
                                 z3="-3.507723"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.535256"
                                 y3="1.951714"
                                 z3="-1.817502"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.202455"
                                 y3="-1.980261"
                                 z3="3.533647"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.01001"
                                 y3="0.938736"
                                 z3="4.188302"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.849747"
                                 y3="-2.666226"
                                 z3="0.750807"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.100844"
                                 y3="3.742555"
                                 z3="-0.03601"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.463244"
                                 y3="-4.075344"
                                 z3="2.701864"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.945224"
                                 y3="-0.315625"
                                 z3="2.559668"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.0697,-2.3885,2.4116;1.6596,-1.7029,3.247;.2521,1.9941,-2.5789;.238,.6699,-3.7139;-3.4951,.8328,-3.4042;2.6691,2.0801,-.3386;4.1326,1.1688,-.5748;-1.7313,-2.4384,-.9231;-2.8615,.5654,-1.7885;-3.026,-1.3631,-1.9078;2.2557,.0891,2.6882;-.5451,-2.8973,-2.1162;.6459,-.5479,1.3746;-1.3577,-.3517,-.4744;.6894,1.2959,-.598;-1.1235,1.5633,1.5047;-.36,.5785,.5543;-2.8204,-3.8076,-.7717;-4.1111,1.1094,-.7015;2.2318,1.5911,1.4809;2.1348,2.2845,-2.222;.0266,3.466,-3.5077;-1.5353,1.9517,-1.8175;-1.2025,-1.9803,3.5336;2.01,.9387,4.1883;-.8497,-2.6662,.7508;3.1008,3.7426,-.036;.4632,-4.0753,2.7019;3.9452,-.3156,2.5597;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43918538</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00388424</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">0.00118126</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">0.00388424</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118126</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05865581</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">0.01543438</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="W"
                                 id="a1"
                                 x3="0.059602"
                                 y3="-2.385721"
                                 z3="2.421807"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.667898"
                                 y3="-1.718912"
                                 z3="3.232764"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.252792"
                                 y3="2.009077"
                                 z3="-2.580869"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.267162"
                                 y3="0.67869"
                                 z3="-3.708313"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.474467"
                                 y3="0.808868"
                                 z3="-3.418063"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.661419"
                                 y3="2.09806"
                                 z3="-0.329211"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.113913"
                                 y3="1.175807"
                                 z3="-0.589655"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.732603"
                                 y3="-2.445649"
                                 z3="-0.916424"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.857862"
                                 y3="0.555179"
                                 z3="-1.793769"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.030048"
                                 y3="-1.372586"
                                 z3="-1.898111"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.268532"
                                 y3="0.072799"
                                 z3="2.675698"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.543623"
                                 y3="-2.904969"
                                 z3="-2.106533"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.645272"
                                 y3="-0.549634"
                                 z3="1.368406"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.355255"
                                 y3="-0.355422"
                                 z3="-0.476637"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.693046"
                                 y3="1.302783"
                                 z3="-0.596415"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.125629"
                                 y3="1.559896"
                                 z3="1.498996"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.35746"
                                 y3="0.57755"
                                 z3="0.549274"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.819806"
                                 y3="-3.816495"
                                 z3="-0.767591"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.115694"
                                 y3="1.112231"
                                 z3="-0.722677"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.236475"
                                 y3="1.589051"
                                 z3="1.486698"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.122277"
                                 y3="2.343141"
                                 z3="-2.208649"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.003381"
                                 y3="3.468484"
                                 z3="-3.522978"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.534203"
                                 y3="1.944674"
                                 z3="-1.821305"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.201608"
                                 y3="-1.938665"
                                 z3="3.541348"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.042034"
                                 y3="0.910871"
                                 z3="4.185437"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.859375"
                                 y3="-2.669684"
                                 z3="0.762176"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.106841"
                                 y3="3.753432"
                                 z3="-0.006174"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.418228"
                                 y3="-4.076125"
                                 z3="2.735801"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.954063"
                                 y3="-0.339831"
                                 z3="2.525666"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.0596,-2.3857,2.4218;1.6679,-1.7189,3.2328;.2528,2.0091,-2.5809;.2672,.6787,-3.7083;-3.4745,.8089,-3.4181;2.6614,2.0981,-.3292;4.1139,1.1758,-.5897;-1.7326,-2.4456,-.9164;-2.8579,.5552,-1.7938;-3.03,-1.3726,-1.8981;2.2685,.0728,2.6757;-.5436,-2.905,-2.1065;.6453,-.5496,1.3684;-1.3553,-.3554,-.4766;.693,1.3028,-.5964;-1.1256,1.5599,1.499;-.3575,.5776,.5493;-2.8198,-3.8165,-.7676;-4.1157,1.1122,-.7227;2.2365,1.5891,1.4867;2.1223,2.3431,-2.2086;.0034,3.4685,-3.523;-1.5342,1.9447,-1.8213;-1.2016,-1.9387,3.5413;2.042,.9109,4.1854;-.8594,-2.6697,.7622;3.1068,3.7534,-.0062;.4182,-4.0761,2.7358;3.9541,-.3398,2.5257;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43933169</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00314027</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">0.00092904</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">0.00314027</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092904</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03823697</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">0.01033670</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="W"
                                 id="a1"
                                 x3="0.064899"
                                 y3="-2.389888"
                                 z3="2.417387"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.66894"
                                 y3="-1.716691"
                                 z3="3.231364"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.254915"
                                 y3="2.012092"
                                 z3="-2.584622"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.287778"
                                 y3="0.673893"
                                 z3="-3.702338"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.494029"
                                 y3="0.815878"
                                 z3="-3.409358"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.662479"
                                 y3="2.099653"
                                 z3="-0.330177"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.09181"
                                 y3="1.146582"
                                 z3="-0.606596"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.729611"
                                 y3="-2.443558"
                                 z3="-0.917961"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.863921"
                                 y3="0.553765"
                                 z3="-1.791534"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.030081"
                                 y3="-1.370776"
                                 z3="-1.901074"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.264633"
                                 y3="0.080051"
                                 z3="2.679617"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.549923"
                                 y3="-2.909312"
                                 z3="-2.114624"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.648834"
                                 y3="-0.54767"
                                 z3="1.361888"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.3561"
                                 y3="-0.357771"
                                 z3="-0.473027"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.69524"
                                 y3="1.31133"
                                 z3="-0.594669"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.124859"
                                 y3="1.555981"
                                 z3="1.500696"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.355155"
                                 y3="0.577597"
                                 z3="0.547594"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.824213"
                                 y3="-3.807854"
                                 z3="-0.76211"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.111155"
                                 y3="1.11197"
                                 z3="-0.70869"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.240359"
                                 y3="1.592653"
                                 z3="1.486702"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.11656"
                                 y3="2.375903"
                                 z3="-2.205266"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.008346"
                                 y3="3.459351"
                                 z3="-3.541406"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.532791"
                                 y3="1.936358"
                                 z3="-1.8266"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.201408"
                                 y3="-1.947611"
                                 z3="3.532951"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.012755"
                                 y3="0.914799"
                                 z3="4.186804"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.847317"
                                 y3="-2.67829"
                                 z3="0.754483"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.145078"
                                 y3="3.744007"
                                 z3="-0.001859"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.426335"
                                 y3="-4.078184"
                                 z3="2.738235"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.953594"
                                 y3="-0.327357"
                                 z3="2.55489"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.0649,-2.3899,2.4174;1.6689,-1.7167,3.2314;.2549,2.0121,-2.5846;.2878,.6739,-3.7023;-3.494,.8159,-3.4094;2.6625,2.0997,-.3302;4.0918,1.1466,-.6066;-1.7296,-2.4436,-.918;-2.8639,.5538,-1.7915;-3.0301,-1.3708,-1.9011;2.2646,.0801,2.6796;-.5499,-2.9093,-2.1146;.6488,-.5477,1.3619;-1.3561,-.3578,-.473;.6952,1.3113,-.5947;-1.1249,1.556,1.5007;-.3552,.5776,.5476;-2.8242,-3.8079,-.7621;-4.1112,1.112,-.7087;2.2404,1.5927,1.4867;2.1166,2.3759,-2.2053;-.0083,3.4594,-3.5414;-1.5328,1.9364,-1.8266;-1.2014,-1.9476,3.533;2.0128,.9148,4.1868;-.8473,-2.6783,.7545;3.1451,3.744,-.0019;.4263,-4.0782,2.7382;3.9536,-.3274,2.5549;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43948404</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393386</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">0.00100998</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">0.00393386</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100998</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09545977</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">0.02748557</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="W"
                                 id="a1"
                                 x3="0.090022"
                                 y3="-2.39632"
                                 z3="2.394924"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.660575"
                                 y3="-1.689568"
                                 z3="3.250233"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.255103"
                                 y3="1.998099"
                                 z3="-2.586059"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.274414"
                                 y3="0.6570"
                                 z3="-3.700641"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.548759"
                                 y3="0.856889"
                                 z3="-3.381091"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.675079"
                                 y3="2.074425"
                                 z3="-0.342478"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.078266"
                                 y3="1.081861"
                                 z3="-0.611987"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.723147"
                                 y3="-2.430475"
                                 z3="-0.92935"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.877487"
                                 y3="0.56458"
                                 z3="-1.784947"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.023022"
                                 y3="-1.354966"
                                 z3="-1.920847"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.244658"
                                 y3="0.113002"
                                 z3="2.707043"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.564838"
                                 y3="-2.911298"
                                 z3="-2.140731"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.657528"
                                 y3="-0.539066"
                                 z3="1.360084"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.359462"
                                 y3="-0.357993"
                                 z3="-0.46538"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.692559"
                                 y3="1.316818"
                                 z3="-0.591944"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.125971"
                                 y3="1.550986"
                                 z3="1.50981"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.356568"
                                 y3="0.57767"
                                 z3="0.551372"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.83437"
                                 y3="-3.778989"
                                 z3="-0.753651"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.099623"
                                 y3="1.105616"
                                 z3="-0.665424"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.241725"
                                 y3="1.601733"
                                 z3="1.482715"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.121916"
                                 y3="2.346306"
                                 z3="-2.215385"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.000239"
                                 y3="3.444949"
                                 z3="-3.545503"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.535319"
                                 y3="1.935076"
                                 z3="-1.829363"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.199452"
                                 y3="-2.015223"
                                 z3="3.506526"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.928055"
                                 y3="0.960039"
                                 z3="4.194295"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.811287"
                                 y3="-2.683546"
                                 z3="0.724839"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.202428"
                                 y3="3.709268"
                                 z3="-0.03546"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.499601"
                                 y3="-4.078223"
                                 z3="2.688751"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.942914"
                                 y3="-0.271749"
                                 z3="2.65035"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.09,-2.3963,2.3949;1.6606,-1.6896,3.2502;.2551,1.9981,-2.5861;.2744,.657,-3.7006;-3.5488,.8569,-3.3811;2.6751,2.0744,-.3425;4.0783,1.0819,-.612;-1.7231,-2.4305,-.9294;-2.8775,.5646,-1.7849;-3.023,-1.355,-1.9208;2.2447,.113,2.707;-.5648,-2.9113,-2.1407;.6575,-.5391,1.3601;-1.3595,-.358,-.4654;.6926,1.3168,-.5919;-1.126,1.551,1.5098;-.3566,.5777,.5514;-2.8344,-3.779,-.7537;-4.0996,1.1056,-.6654;2.2417,1.6017,1.4827;2.1219,2.3463,-2.2154;-.0002,3.4449,-3.5455;-1.5353,1.9351,-1.8294;-1.1995,-2.0152,3.5065;1.9281,.96,4.1943;-.8113,-2.6835,.7248;3.2024,3.7093,-.0355;.4996,-4.0782,2.6888;3.9429,-.2717,2.6503;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43953618</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00496867</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">0.00117883</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">0.00496867</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117883</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15201944</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">0.04549922</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="W"
                                 id="a1"
                                 x3="0.131143"
                                 y3="-2.403053"
                                 z3="2.35641"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.642308"
                                 y3="-1.643364"
                                 z3="3.281565"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.254908"
                                 y3="1.972793"
                                 z3="-2.585327"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.240151"
                                 y3="0.631893"
                                 z3="-3.700229"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.633889"
                                 y3="0.924226"
                                 z3="-3.330853"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.696392"
                                 y3="2.026983"
                                 z3="-0.36141"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.062461"
                                 y3="0.979303"
                                 z3="-0.610234"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.711637"
                                 y3="-2.407996"
                                 z3="-0.948561"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.898293"
                                 y3="0.583499"
                                 z3="-1.772931"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.010026"
                                 y3="-1.327555"
                                 z3="-1.954107"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.208552"
                                 y3="0.16634"
                                 z3="2.750058"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.589206"
                                 y3="-2.917038"
                                 z3="-2.182057"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.670957"
                                 y3="-0.526398"
                                 z3="1.357485"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.36217"
                                 y3="-0.358038"
                                 z3="-0.455549"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.687913"
                                 y3="1.322822"
                                 z3="-0.587986"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.126083"
                                 y3="1.543211"
                                 z3="1.52332"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.358572"
                                 y3="0.577051"
                                 z3="0.55648"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.849369"
                                 y3="-3.728881"
                                 z3="-0.735004"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.079486"
                                 y3="1.092408"
                                 z3="-0.595718"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.240692"
                                 y3="1.612922"
                                 z3="1.474323"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.135186"
                                 y3="2.278896"
                                 z3="-2.233956"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.01885"
                                 y3="3.426336"
                                 z3="-3.539297"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.540355"
                                 y3="1.935851"
                                 z3="-1.830152"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.192472"
                                 y3="-2.126787"
                                 z3="3.459048"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.791683"
                                 y3="1.036922"
                                 z3="4.197436"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.749916"
                                 y3="-2.686918"
                                 z3="0.673549"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.283091"
                                 y3="3.647989"
                                 z3="-0.091117"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.626154"
                                 y3="-4.069172"
                                 z3="2.603144"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.916333"
                                 y3="-0.177344"
                                 z3="2.80237"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1311,-2.4031,2.3564;1.6423,-1.6434,3.2816;.2549,1.9728,-2.5853;.2402,.6319,-3.7002;-3.6339,.9242,-3.3309;2.6964,2.027,-.3614;4.0625,.9793,-.6102;-1.7116,-2.408,-.9486;-2.8983,.5835,-1.7729;-3.01,-1.3276,-1.9541;2.2086,.1663,2.7501;-.5892,-2.917,-2.1821;.671,-.5264,1.3575;-1.3622,-.358,-.4555;.6879,1.3228,-.588;-1.1261,1.5432,1.5233;-.3586,.5771,.5565;-2.8494,-3.7289,-.735;-4.0795,1.0924,-.5957;2.2407,1.6129,1.4743;2.1352,2.2789,-2.234;.0188,3.4263,-3.5393;-1.5404,1.9359,-1.8302;-1.1925,-2.1268,3.459;1.7917,1.0369,4.1974;-.7499,-2.6869,.6735;3.2831,3.648,-.0911;.6262,-4.0692,2.6031;3.9163,-.1773,2.8024;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43944801</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00740803</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">0.00179993</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">0.00740803</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179993</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07646881</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">0.02493194</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="W"
                                 id="a1"
                                 x3="0.153628"
                                 y3="-2.406375"
                                 z3="2.335799"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.631009"
                                 y3="-1.61831"
                                 z3="3.296342"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.254582"
                                 y3="1.960209"
                                 z3="-2.583857"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.223136"
                                 y3="0.619181"
                                 z3="-3.698143"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.677531"
                                 y3="0.959055"
                                 z3="-3.301212"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.70774"
                                 y3="1.998267"
                                 z3="-0.370972"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.050225"
                                 y3="0.918239"
                                 z3="-0.608202"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.703236"
                                 y3="-2.394728"
                                 z3="-0.957924"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.909304"
                                 y3="0.593798"
                                 z3="-1.764713"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.001425"
                                 y3="-1.312689"
                                 z3="-1.971294"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.184145"
                                 y3="0.196008"
                                 z3="2.769667"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.600721"
                                 y3="-2.918978"
                                 z3="-2.203184"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.677898"
                                 y3="-0.522489"
                                 z3="1.354336"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.362831"
                                 y3="-0.357453"
                                 z3="-0.450146"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.685372"
                                 y3="1.326105"
                                 z3="-0.586399"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.12325"
                                 y3="1.540248"
                                 z3="1.531309"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.358567"
                                 y3="0.577264"
                                 z3="0.5596"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.854002"
                                 y3="-3.700329"
                                 z3="-0.72153"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.069141"
                                 y3="1.082765"
                                 z3="-0.557892"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.236871"
                                 y3="1.62036"
                                 z3="1.469452"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.140284"
                                 y3="2.244343"
                                 z3="-2.242349"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.028108"
                                 y3="3.416989"
                                 z3="-3.535024"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.542817"
                                 y3="1.935745"
                                 z3="-1.829186"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.186369"
                                 y3="-2.183982"
                                 z3="3.431006"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.715214"
                                 y3="1.077525"
                                 z3="4.193909"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.713318"
                                 y3="-2.6869"
                                 z3="0.644993"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.331246"
                                 y3="3.608384"
                                 z3="-0.118445"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.694021"
                                 y3="-4.061962"
                                 z3="2.555944"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.894335"
                                 y3="-0.123391"
                                 z3="2.878814"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1536,-2.4064,2.3358;1.631,-1.6183,3.2963;.2546,1.9602,-2.5839;.2231,.6192,-3.6981;-3.6775,.9591,-3.3012;2.7077,1.9983,-.371;4.0502,.9182,-.6082;-1.7032,-2.3947,-.9579;-2.9093,.5938,-1.7647;-3.0014,-1.3127,-1.9713;2.1841,.196,2.7697;-.6007,-2.919,-2.2032;.6779,-.5225,1.3543;-1.3628,-.3575,-.4501;.6854,1.3261,-.5864;-1.1233,1.5402,1.5313;-.3586,.5773,.5596;-2.854,-3.7003,-.7215;-4.0691,1.0828,-.5579;2.2369,1.6204,1.4695;2.1403,2.2443,-2.2423;.0281,3.417,-3.535;-1.5428,1.9357,-1.8292;-1.1864,-2.184,3.431;1.7152,1.0775,4.1939;-.7133,-2.6869,.645;3.3312,3.6084,-.1184;.694,-4.062,2.5559;3.8943,-.1234,2.8788;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43937757</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00792491</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">0.00181544</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">0.00792491</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181544</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02225861</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">0.00729093</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="W"
                                 id="a1"
                                 x3="0.150402"
                                 y3="-2.404529"
                                 z3="2.341057"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.635227"
                                 y3="-1.620916"
                                 z3="3.291506"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.250515"
                                 y3="1.97021"
                                 z3="-2.580587"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.227224"
                                 y3="0.627907"
                                 z3="-3.693403"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.661441"
                                 y3="0.948128"
                                 z3="-3.31509"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.705437"
                                 y3="1.997297"
                                 z3="-0.36837"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.038164"
                                 y3="0.907431"
                                 z3="-0.613927"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.701428"
                                 y3="-2.39697"
                                 z3="-0.954971"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.906627"
                                 y3="0.590565"
                                 z3="-1.770365"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.995486"
                                 y3="-1.317267"
                                 z3="-1.97311"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.188275"
                                 y3="0.190976"
                                 z3="2.763834"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.596148"
                                 y3="-2.922903"
                                 z3="-2.19747"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.676573"
                                 y3="-0.52653"
                                 z3="1.355748"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.362613"
                                 y3="-0.358009"
                                 z3="-0.450599"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.682724"
                                 y3="1.328208"
                                 z3="-0.584956"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.125507"
                                 y3="1.542526"
                                 z3="1.531543"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.359331"
                                 y3="0.578305"
                                 z3="0.562547"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.85199"
                                 y3="-3.702182"
                                 z3="-0.716979"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.079725"
                                 y3="1.075563"
                                 z3="-0.574427"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.235241"
                                 y3="1.623221"
                                 z3="1.472551"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.131157"
                                 y3="2.262917"
                                 z3="-2.235842"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.017232"
                                 y3="3.425682"
                                 z3="-3.532439"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.546121"
                                 y3="1.936663"
                                 z3="-1.826741"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.188372"
                                 y3="-2.164205"
                                 z3="3.433959"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.732825"
                                 y3="1.070754"
                                 z3="4.193775"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.714196"
                                 y3="-2.684283"
                                 z3="0.650518"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.343338"
                                 y3="3.600708"
                                 z3="-0.108566"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.680784"
                                 y3="-4.063014"
                                 z3="2.564949"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.899167"
                                 y3="-0.129354"
                                 z3="2.856555"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1504,-2.4045,2.3411;1.6352,-1.6209,3.2915;.2505,1.9702,-2.5806;.2272,.6279,-3.6934;-3.6614,.9481,-3.3151;2.7054,1.9973,-.3684;4.0382,.9074,-.6139;-1.7014,-2.397,-.955;-2.9066,.5906,-1.7704;-2.9955,-1.3173,-1.9731;2.1883,.191,2.7638;-.5961,-2.9229,-2.1975;.6766,-.5265,1.3557;-1.3626,-.358,-.4506;.6827,1.3282,-.585;-1.1255,1.5425,1.5315;-.3593,.5783,.5625;-2.852,-3.7022,-.717;-4.0797,1.0756,-.5744;2.2352,1.6232,1.4726;2.1312,2.2629,-2.2358;.0172,3.4257,-3.5324;-1.5461,1.9367,-1.8267;-1.1884,-2.1642,3.434;1.7328,1.0708,4.1938;-.7142,-2.6843,.6505;3.3433,3.6007,-.1086;.6808,-4.063,2.5649;3.8992,-.1294,2.8566;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43955842</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00433480</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">0.00126575</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">0.00433480</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126575</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12303541</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">0.02795494</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="W"
                                 id="a1"
                                 x3="0.173976"
                                 y3="-2.405685"
                                 z3="2.331062"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.635763"
                                 y3="-1.599723"
                                 z3="3.302049"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.23583"
                                 y3="1.985631"
                                 z3="-2.573072"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.212254"
                                 y3="0.643102"
                                 z3="-3.686252"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.667967"
                                 y3="0.962174"
                                 z3="-3.319598"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.703785"
                                 y3="1.949443"
                                 z3="-0.372978"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.969162"
                                 y3="0.784396"
                                 z3="-0.623172"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.68153"
                                 y3="-2.384192"
                                 z3="-0.959749"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.912593"
                                 y3="0.596665"
                                 z3="-1.777629"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.965328"
                                 y3="-1.309988"
                                 z3="-1.999864"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.169181"
                                 y3="0.214075"
                                 z3="2.777519"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.589091"
                                 y3="-2.925858"
                                 z3="-2.208007"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.674076"
                                 y3="-0.518808"
                                 z3="1.368908"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.371057"
                                 y3="-0.354401"
                                 z3="-0.437434"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.664297"
                                 y3="1.332172"
                                 z3="-0.580075"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.13415"
                                 y3="1.554071"
                                 z3="1.540287"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.36918"
                                 y3="0.585765"
                                 z3="0.574796"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.842029"
                                 y3="-3.675042"
                                 z3="-0.696597"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.096932"
                                 y3="1.046337"
                                 z3="-0.57829"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.222593"
                                 y3="1.641149"
                                 z3="1.477442"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.117038"
                                 y3="2.264526"
                                 z3="-2.23181"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.003967"
                                 y3="3.443742"
                                 z3="-3.522137"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.56118"
                                 y3="1.947684"
                                 z3="-1.818284"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.178208"
                                 y3="-2.196284"
                                 z3="3.414693"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.688999"
                                 y3="1.100584"
                                 z3="4.195542"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.665528"
                                 y3="-2.674218"
                                 z3="0.628959"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.442118"
                                 y3="3.512476"
                                 z3="-0.131862"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.742491"
                                 y3="-4.054274"
                                 z3="2.536465"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.884544"
                                 y3="-0.078618"
                                 z3="2.889789"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.174,-2.4057,2.3311;1.6358,-1.5997,3.302;.2358,1.9856,-2.5731;.2123,.6431,-3.6863;-3.668,.9622,-3.3196;2.7038,1.9494,-.373;3.9692,.7844,-.6232;-1.6815,-2.3842,-.9597;-2.9126,.5967,-1.7776;-2.9653,-1.31,-1.9999;2.1692,.2141,2.7775;-.5891,-2.9259,-2.208;.6741,-.5188,1.3689;-1.3711,-.3544,-.4374;.6643,1.3322,-.5801;-1.1341,1.5541,1.5403;-.3692,.5858,.5748;-2.842,-3.675,-.6966;-4.0969,1.0463,-.5783;2.2226,1.6411,1.4774;2.117,2.2645,-2.2318;.004,3.4437,-3.5221;-1.5612,1.9477,-1.8183;-1.1782,-2.1963,3.4147;1.689,1.1006,4.1955;-.6655,-2.6742,.629;3.4421,3.5125,-.1319;.7425,-4.0543,2.5365;3.8845,-.0786,2.8898;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43968704</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00324647</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">0.00101865</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">0.00324647</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101865</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05201140</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">0.01448259</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="W"
                                 id="a1"
                                 x3="0.166924"
                                 y3="-2.404261"
                                 z3="2.341738"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.635494"
                                 y3="-1.602909"
                                 z3="3.305469"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.226015"
                                 y3="2.012074"
                                 z3="-2.569716"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.221447"
                                 y3="0.670746"
                                 z3="-3.684438"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.647692"
                                 y3="0.94535"
                                 z3="-3.335073"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.698447"
                                 y3="1.94908"
                                 z3="-0.374045"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.929951"
                                 y3="0.753911"
                                 z3="-0.649298"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.671655"
                                 y3="-2.389128"
                                 z3="-0.956027"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.908928"
                                 y3="0.588903"
                                 z3="-1.783449"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.95057"
                                 y3="-1.31777"
                                 z3="-2.003587"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.172905"
                                 y3="0.206358"
                                 z3="2.771567"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.576632"
                                 y3="-2.937381"
                                 z3="-2.1994"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.674737"
                                 y3="-0.524375"
                                 z3="1.366983"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.367293"
                                 y3="-0.358053"
                                 z3="-0.438247"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.661536"
                                 y3="1.335453"
                                 z3="-0.582742"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.129541"
                                 y3="1.552869"
                                 z3="1.538271"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.364943"
                                 y3="0.584692"
                                 z3="0.572173"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.835454"
                                 y3="-3.676298"
                                 z3="-0.6899"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.1089"
                                 y3="1.03221"
                                 z3="-0.597247"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.224248"
                                 y3="1.639778"
                                 z3="1.477372"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.102009"
                                 y3="2.316537"
                                 z3="-2.222373"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.022611"
                                 y3="3.467715"
                                 z3="-3.518047"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.567626"
                                 y3="1.949799"
                                 z3="-1.809161"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.187282"
                                 y3="-2.165471"
                                 z3="3.416421"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.703159"
                                 y3="1.095431"
                                 z3="4.191744"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.656031"
                                 y3="-2.680858"
                                 z3="0.634041"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.480305"
                                 y3="3.490018"
                                 z3="-0.125406"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.714674"
                                 y3="-4.056832"
                                 z3="2.571072"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.888608"
                                 y3="-0.09069"
                                 z3="2.872006"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1669,-2.4043,2.3417;1.6355,-1.6029,3.3055;.226,2.0121,-2.5697;.2214,.6707,-3.6844;-3.6477,.9454,-3.3351;2.6984,1.9491,-.374;3.93,.7539,-.6493;-1.6717,-2.3891,-.956;-2.9089,.5889,-1.7834;-2.9506,-1.3178,-2.0036;2.1729,.2064,2.7716;-.5766,-2.9374,-2.1994;.6747,-.5244,1.367;-1.3673,-.3581,-.4382;.6615,1.3355,-.5827;-1.1295,1.5529,1.5383;-.3649,.5847,.5722;-2.8355,-3.6763,-.6899;-4.1089,1.0322,-.5972;2.2242,1.6398,1.4774;2.102,2.3165,-2.2224;-.0226,3.4677,-3.518;-1.5676,1.9498,-1.8092;-1.1873,-2.1655,3.4164;1.7032,1.0954,4.1917;-.656,-2.6809,.634;3.4803,3.49,-.1254;.7147,-4.0568,2.5711;3.8886,-.0907,2.872;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43983795</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00322721</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">0.00100920</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">0.00322721</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100920</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04210211</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">0.01394495</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="W"
                                 id="a1"
                                 x3="0.149599"
                                 y3="-2.401274"
                                 z3="2.355958"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.624902"
                                 y3="-1.606553"
                                 z3="3.313158"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.220347"
                                 y3="2.032322"
                                 z3="-2.565821"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.224465"
                                 y3="0.701255"
                                 z3="-3.69247"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.627543"
                                 y3="0.927891"
                                 z3="-3.34481"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.701015"
                                 y3="1.96075"
                                 z3="-0.379624"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.932676"
                                 y3="0.770487"
                                 z3="-0.676013"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.668422"
                                 y3="-2.398905"
                                 z3="-0.952665"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.902709"
                                 y3="0.578916"
                                 z3="-1.785146"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.942928"
                                 y3="-1.328424"
                                 z3="-2.003597"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.178649"
                                 y3="0.193342"
                                 z3="2.761727"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.565715"
                                 y3="-2.949096"
                                 z3="-2.188225"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.675093"
                                 y3="-0.53253"
                                 z3="1.362912"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.360049"
                                 y3="-0.364197"
                                 z3="-0.443558"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.667041"
                                 y3="1.331164"
                                 z3="-0.589433"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.119788"
                                 y3="1.548176"
                                 z3="1.534588"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.357052"
                                 y3="0.580352"
                                 z3="0.566394"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.830618"
                                 y3="-3.688277"
                                 z3="-0.689361"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.113209"
                                 y3="1.022647"
                                 z3="-0.609929"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.236373"
                                 y3="1.627309"
                                 z3="1.468599"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.093018"
                                 y3="2.352094"
                                 z3="-2.218134"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.044638"
                                 y3="3.493188"
                                 z3="-3.501067"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.569024"
                                 y3="1.948603"
                                 z3="-1.798342"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.206242"
                                 y3="-2.132914"
                                 z3="3.421143"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.725574"
                                 y3="1.091119"
                                 z3="4.181914"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.663978"
                                 y3="-2.690709"
                                 z3="0.645912"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.484013"
                                 y3="3.499358"
                                 z3="-0.118564"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.672625"
                                 y3="-4.057695"
                                 z3="2.613174"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.891825"
                                 y3="-0.121499"
                                 z3="2.85198"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1496,-2.4013,2.356;1.6249,-1.6066,3.3132;.2203,2.0323,-2.5658;.2245,.7013,-3.6925;-3.6275,.9279,-3.3448;2.701,1.9607,-.3796;3.9327,.7705,-.676;-1.6684,-2.3989,-.9527;-2.9027,.5789,-1.7851;-2.9429,-1.3284,-2.0036;2.1786,.1933,2.7617;-.5657,-2.9491,-2.1882;.6751,-.5325,1.3629;-1.36,-.3642,-.4436;.667,1.3312,-.5894;-1.1198,1.5482,1.5346;-.3571,.5804,.5664;-2.8306,-3.6883,-.6894;-4.1132,1.0226,-.6099;2.2364,1.6273,1.4686;2.093,2.3521,-2.2181;-.0446,3.4932,-3.5011;-1.569,1.9486,-1.7983;-1.2062,-2.1329,3.4211;1.7256,1.0911,4.1819;-.664,-2.6907,.6459;3.484,3.4994,-.1186;.6726,-4.0577,2.6132;3.8918,-.1215,2.852;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43991081</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00246377</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">0.00082711</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">0.00246377</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082711</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04869258</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">0.01634394</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="W"
                                 id="a1"
                                 x3="0.143847"
                                 y3="-2.392617"
                                 z3="2.362775"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.608727"
                                 y3="-1.594363"
                                 z3="3.331959"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.206281"
                                 y3="2.058014"
                                 z3="-2.555223"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.209203"
                                 y3="0.743571"
                                 z3="-3.701503"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.608931"
                                 y3="0.919208"
                                 z3="-3.35257"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.701356"
                                 y3="1.949908"
                                 z3="-0.388114"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.898266"
                                 y3="0.730031"
                                 z3="-0.704645"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.65276"
                                 y3="-2.405659"
                                 z3="-0.955438"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.895979"
                                 y3="0.569765"
                                 z3="-1.78794"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.918489"
                                 y3="-1.337419"
                                 z3="-2.018543"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.174092"
                                 y3="0.194731"
                                 z3="2.761051"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.553156"
                                 y3="-2.97119"
                                 z3="-2.186937"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.676741"
                                 y3="-0.533287"
                                 z3="1.362634"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.352265"
                                 y3="-0.372359"
                                 z3="-0.446369"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.664709"
                                 y3="1.324836"
                                 z3="-0.5940"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.115277"
                                 y3="1.544113"
                                 z3="1.535162"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.354479"
                                 y3="0.577771"
                                 z3="0.564396"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.822489"
                                 y3="-3.685523"
                                 z3="-0.68088"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.119952"
                                 y3="0.99704"
                                 z3="-0.620587"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.240801"
                                 y3="1.624472"
                                 z3="1.460154"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.078887"
                                 y3="2.37874"
                                 z3="-2.212149"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.067337"
                                 y3="3.531421"
                                 z3="-3.467878"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.577588"
                                 y3="1.954765"
                                 z3="-1.77499"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.22435"
                                 y3="-2.114077"
                                 z3="3.408943"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.733358"
                                 y3="1.107606"
                                 z3="4.175245"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.64291"
                                 y3="-2.69568"
                                 z3="0.64266"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.532705"
                                 y3="3.463806"
                                 z3="-0.128431"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.657062"
                                 y3="-4.048242"
                                 z3="2.644626"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.885223"
                                 y3="-0.13248"
                                 z3="2.847292"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1438,-2.3926,2.3628;1.6087,-1.5944,3.332;.2063,2.058,-2.5552;.2092,.7436,-3.7015;-3.6089,.9192,-3.3526;2.7014,1.9499,-.3881;3.8983,.73,-.7046;-1.6528,-2.4057,-.9554;-2.896,.5698,-1.7879;-2.9185,-1.3374,-2.0185;2.1741,.1947,2.7611;-.5532,-2.9712,-2.1869;.6767,-.5333,1.3626;-1.3523,-.3724,-.4464;.6647,1.3248,-.594;-1.1153,1.5441,1.5352;-.3545,.5778,.5644;-2.8225,-3.6855,-.6809;-4.12,.997,-.6206;2.2408,1.6245,1.4602;2.0789,2.3787,-2.2121;-.0673,3.5314,-3.4679;-1.5776,1.9548,-1.775;-1.2244,-2.1141,3.4089;1.7334,1.1076,4.1752;-.6429,-2.6957,.6427;3.5327,3.4638,-.1284;.6571,-4.0482,2.6446;3.8852,-.1325,2.8473;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43997469</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00482311</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">0.00100980</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">0.00482311</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100980</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11158356</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">0.03051829</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="W"
                                 id="a1"
                                 x3="0.151641"
                                 y3="-2.383995"
                                 z3="2.36004"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.583563"
                                 y3="-1.564135"
                                 z3="3.362962"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.185435"
                                 y3="2.088286"
                                 z3="-2.540932"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.181864"
                                 y3="0.793675"
                                 z3="-3.70996"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.614249"
                                 y3="0.927003"
                                 z3="-3.34866"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.704976"
                                 y3="1.908495"
                                 z3="-0.404846"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.818108"
                                 y3="0.618447"
                                 z3="-0.744359"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.620231"
                                 y3="-2.40337"
                                 z3="-0.963808"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.896491"
                                 y3="0.563272"
                                 z3="-1.790112"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.877202"
                                 y3="-1.340048"
                                 z3="-2.048431"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.155831"
                                 y3="0.215765"
                                 z3="2.775645"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.536944"
                                 y3="-2.995194"
                                 z3="-2.197943"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.681979"
                                 y3="-0.526943"
                                 z3="1.366125"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.346648"
                                 y3="-0.379662"
                                 z3="-0.441817"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.656281"
                                 y3="1.320814"
                                 z3="-0.597342"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.111277"
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                                 z3="1.539766"/>
                           <atom elementType="Si"
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                                 x3="-0.353468"
                                 y3="0.578249"
                                 z3="0.565697"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.806545"
                                 y3="-3.661152"
                                 z3="-0.662885"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.128229"
                                 y3="0.95121"
                                 z3="-0.617018"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.246135"
                                 y3="1.627138"
                                 z3="1.449688"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.061852"
                                 y3="2.402289"
                                 z3="-2.206347"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.093084"
                                 y3="3.578218"
                                 z3="-3.424973"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.594232"
                                 y3="1.963213"
                                 z3="-1.747202"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.243205"
                                 y3="-2.124331"
                                 z3="3.37522"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.697002"
                                 y3="1.152722"
                                 z3="4.167807"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.582575"
                                 y3="-2.690304"
                                 z3="0.619019"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.637312"
                                 y3="3.365956"
                                 z3="-0.160677"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.681678"
                                 y3="-4.032371"
                                 z3="2.653685"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.866022"
                                 y3="-0.10921"
                                 z3="2.892358"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1516,-2.384,2.36;1.5836,-1.5641,3.363;.1854,2.0883,-2.5409;.1819,.7937,-3.71;-3.6142,.927,-3.3487;2.705,1.9085,-.4048;3.8181,.6184,-.7444;-1.6202,-2.4034,-.9638;-2.8965,.5633,-1.7901;-2.8772,-1.34,-2.0484;2.1558,.2158,2.7756;-.5369,-2.9952,-2.1979;.682,-.5269,1.3661;-1.3466,-.3797,-.4418;.6563,1.3208,-.5973;-1.1113,1.5429,1.5398;-.3535,.5782,.5657;-2.8065,-3.6612,-.6629;-4.1282,.9512,-.617;2.2461,1.6271,1.4497;2.0619,2.4023,-2.2063;-.0931,3.5782,-3.425;-1.5942,1.9632,-1.7472;-1.2432,-2.1243,3.3752;1.697,1.1527,4.1678;-.5826,-2.6903,.619;3.6373,3.366,-.1607;.6817,-4.0324,2.6537;3.866,-.1092,2.8924;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43991749</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00847180</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">0.00165563</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">0.00847180</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165563</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04135921</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">0.01262647</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="W"
                                 id="a1"
                                 x3="0.138739"
                                 y3="-2.379932"
                                 z3="2.366871"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.556405"
                                 y3="-1.550973"
                                 z3="3.383066"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.18039"
                                 y3="2.099902"
                                 z3="-2.533568"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.163203"
                                 y3="0.830395"
                                 z3="-3.729563"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.610253"
                                 y3="0.923241"
                                 z3="-3.344808"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.718306"
                                 y3="1.907454"
                                 z3="-0.418482"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.840513"
                                 y3="0.628402"
                                 z3="-0.770336"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.615292"
                                 y3="-2.411215"
                                 z3="-0.965147"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.892638"
                                 y3="0.555279"
                                 z3="-1.787189"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.86701"
                                 y3="-1.346963"
                                 z3="-2.055405"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.151324"
                                 y3="0.215752"
                                 z3="2.775674"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.530795"
                                 y3="-3.008832"
                                 z3="-2.195284"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.681622"
                                 y3="-0.528907"
                                 z3="1.366117"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.340809"
                                 y3="-0.38632"
                                 z3="-0.444166"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.664047"
                                 y3="1.309275"
                                 z3="-0.606046"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.101757"
                                 y3="1.539736"
                                 z3="1.536809"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.347375"
                                 y3="0.574359"
                                 z3="0.560777"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.80233"
                                 y3="-3.667197"
                                 z3="-0.659759"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.125878"
                                 y3="0.937064"
                                 z3="-0.613988"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.265237"
                                 y3="1.610492"
                                 z3="1.433251"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.059691"
                                 y3="2.402066"
                                 z3="-2.210194"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.10543"
                                 y3="3.607692"
                                 z3="-3.383614"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.59542"
                                 y3="1.961781"
                                 z3="-1.732387"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.268004"
                                 y3="-2.123496"
                                 z3="3.365983"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.696766"
                                 y3="1.173282"
                                 z3="4.154815"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.579575"
                                 y3="-2.700623"
                                 z3="0.620145"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.645606"
                                 y3="3.368475"
                                 z3="-0.174338"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.669198"
                                 y3="-4.024992"
                                 z3="2.676509"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.856816"
                                 y3="-0.128297"
                                 z3="2.904957"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1387,-2.3799,2.3669;1.5564,-1.551,3.3831;.1804,2.0999,-2.5336;.1632,.8304,-3.7296;-3.6103,.9232,-3.3448;2.7183,1.9075,-.4185;3.8405,.6284,-.7703;-1.6153,-2.4112,-.9651;-2.8926,.5553,-1.7872;-2.867,-1.347,-2.0554;2.1513,.2158,2.7757;-.5308,-3.0088,-2.1953;.6816,-.5289,1.3661;-1.3408,-.3863,-.4442;.664,1.3093,-.606;-1.1018,1.5397,1.5368;-.3474,.5744,.5608;-2.8023,-3.6672,-.6598;-4.1259,.9371,-.614;2.2652,1.6105,1.4333;2.0597,2.4021,-2.2102;-.1054,3.6077,-3.3836;-1.5954,1.9618,-1.7324;-1.268,-2.1235,3.366;1.6968,1.1733,4.1548;-.5796,-2.7006,.6201;3.6456,3.3685,-.1743;.6692,-4.025,2.6765;3.8568,-.1283,2.905;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43999938</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00797490</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">0.00150922</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">0.00797490</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150922</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10778154</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">0.04006681</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="W"
                                 id="a1"
                                 x3="0.1414"
                                 y3="-2.367134"
                                 z3="2.356309"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.487068"
                                 y3="-1.492495"
                                 z3="3.437235"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.166589"
                                 y3="2.119049"
                                 z3="-2.513315"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.104688"
                                 y3="0.909756"
                                 z3="-3.769056"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.64703"
                                 y3="0.943578"
                                 z3="-3.317191"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.749183"
                                 y3="1.856417"
                                 z3="-0.45166"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.824317"
                                 y3="0.542024"
                                 z3="-0.818674"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.586123"
                                 y3="-2.414046"
                                 z3="-0.980095"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.897919"
                                 y3="0.543963"
                                 z3="-1.782494"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.829873"
                                 y3="-1.348344"
                                 z3="-2.091694"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.122173"
                                 y3="0.251956"
                                 z3="2.804096"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.530231"
                                 y3="-3.048503"
                                 z3="-2.217193"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.68853"
                                 y3="-0.51789"
                                 z3="1.368943"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.334543"
                                 y3="-0.400875"
                                 z3="-0.44033"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.667729"
                                 y3="1.292666"
                                 z3="-0.616568"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.092349"
                                 y3="1.536145"
                                 z3="1.538886"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.343371"
                                 y3="0.571102"
                                 z3="0.558329"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.790212"
                                 y3="-3.641219"
                                 z3="-0.630521"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.118471"
                                 y3="0.883516"
                                 z3="-0.583401"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.30422"
                                 y3="1.586306"
                                 z3="1.403381"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.059617"
                                 y3="2.371214"
                                 z3="-2.222386"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.117489"
                                 y3="3.671229"
                                 z3="-3.278855"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.60806"
                                 y3="1.960063"
                                 z3="-1.703127"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.307149"
                                 y3="-2.18428"
                                 z3="3.310504"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.631756"
                                 y3="1.263001"
                                 z3="4.130491"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.516958"
                                 y3="-2.687236"
                                 z3="0.585939"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.73287"
                                 y3="3.284798"
                                 z3="-0.233884"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.727802"
                                 y3="-3.992879"
                                 z3="2.664292"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.817135"
                                 y3="-0.104981"
                                 z3="3.012738"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1414,-2.3671,2.3563;1.4871,-1.4925,3.4372;.1666,2.119,-2.5133;.1047,.9098,-3.7691;-3.647,.9436,-3.3172;2.7492,1.8564,-.4517;3.8243,.542,-.8187;-1.5861,-2.414,-.9801;-2.8979,.544,-1.7825;-2.8299,-1.3483,-2.0917;2.1222,.252,2.8041;-.5302,-3.0485,-2.2172;.6885,-.5179,1.3689;-1.3345,-.4009,-.4403;.6677,1.2927,-.6166;-1.0923,1.5361,1.5389;-.3434,.5711,.5583;-2.7902,-3.6412,-.6305;-4.1185,.8835,-.5834;2.3042,1.5863,1.4034;2.0596,2.3712,-2.2224;-.1175,3.6712,-3.2789;-1.6081,1.9601,-1.7031;-1.3071,-2.1843,3.3105;1.6318,1.263,4.1305;-.517,-2.6872,.5859;3.7329,3.2848,-.2339;.7278,-3.9929,2.6643;3.8171,-.105,3.0127;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43966866</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00524091</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">0.00200663</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">0.00524091</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200663</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04641934</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">0.01302126</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="W"
                                 id="a1"
                                 x3="0.158171"
                                 y3="-2.373119"
                                 z3="2.343543"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.494522"
                                 y3="-1.490351"
                                 z3="3.433416"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.175765"
                                 y3="2.103418"
                                 z3="-2.519489"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.106184"
                                 y3="0.892397"
                                 z3="-3.77367"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.655241"
                                 y3="0.948733"
                                 z3="-3.318948"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.749512"
                                 y3="1.853735"
                                 z3="-0.442836"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.836079"
                                 y3="0.543307"
                                 z3="-0.789833"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.599896"
                                 y3="-2.40938"
                                 z3="-0.976179"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.903138"
                                 y3="0.550985"
                                 z3="-1.784863"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.846057"
                                 y3="-1.34236"
                                 z3="-2.085897"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.119718"
                                 y3="0.261786"
                                 z3="2.815648"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.554707"
                                 y3="-3.04756"
                                 z3="-2.220801"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.684781"
                                 y3="-0.511199"
                                 z3="1.374428"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.345261"
                                 y3="-0.394649"
                                 z3="-0.43471"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.666519"
                                 y3="1.296626"
                                 z3="-0.610811"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.103032"
                                 y3="1.542221"
                                 z3="1.53546"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.351026"
                                 y3="0.574283"
                                 z3="0.559894"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.807115"
                                 y3="-3.630803"
                                 z3="-0.619137"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.119374"
                                 y3="0.902167"
                                 z3="-0.584844"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.297792"
                                 y3="1.598003"
                                 z3="1.415261"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.0712"
                                 y3="2.337197"
                                 z3="-2.228671"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.096125"
                                 y3="3.657524"
                                 z3="-3.285468"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.603695"
                                 y3="1.957546"
                                 z3="-1.719142"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.288083"
                                 y3="-2.221848"
                                 z3="3.307121"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.624072"
                                 y3="1.265504"
                                 z3="4.145449"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.516348"
                                 y3="-2.691758"
                                 z3="0.576639"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.719302"
                                 y3="3.292736"
                                 z3="-0.236117"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.774222"
                                 y3="-3.993279"
                                 z3="2.622785"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.816562"
                                 y3="-0.08496"
                                 z3="3.022471"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1582,-2.3731,2.3435;1.4945,-1.4904,3.4334;.1758,2.1034,-2.5195;.1062,.8924,-3.7737;-3.6552,.9487,-3.3189;2.7495,1.8537,-.4428;3.8361,.5433,-.7898;-1.5999,-2.4094,-.9762;-2.9031,.551,-1.7849;-2.8461,-1.3424,-2.0859;2.1197,.2618,2.8156;-.5547,-3.0476,-2.2208;.6848,-.5112,1.3744;-1.3453,-.3946,-.4347;.6665,1.2966,-.6108;-1.103,1.5422,1.5355;-.351,.5743,.5599;-2.8071,-3.6308,-.6191;-4.1194,.9022,-.5848;2.2978,1.598,1.4153;2.0712,2.3372,-2.2287;-.0961,3.6575,-3.2855;-1.6037,1.9575,-1.7191;-1.2881,-2.2218,3.3071;1.6241,1.2655,4.1454;-.5163,-2.6918,.5766;3.7193,3.2927,-.2361;.7742,-3.9933,2.6228;3.8166,-.085,3.0225;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43990427</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00399523</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">0.00145342</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">0.00399523</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145342</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04345400</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">0.01144646</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="W"
                                 id="a1"
                                 x3="0.175558"
                                 y3="-2.374816"
                                 z3="2.328963"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.493572"
                                 y3="-1.480386"
                                 z3="3.435358"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.181958"
                                 y3="2.098232"
                                 z3="-2.520418"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.114401"
                                 y3="0.88768"
                                 z3="-3.776022"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.66228"
                                 y3="0.951352"
                                 z3="-3.319261"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.750102"
                                 y3="1.843833"
                                 z3="-0.43716"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.82328"
                                 y3="0.521001"
                                 z3="-0.776072"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.608682"
                                 y3="-2.406587"
                                 z3="-0.973216"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.908366"
                                 y3="0.553674"
                                 z3="-1.785976"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.856588"
                                 y3="-1.338378"
                                 z3="-2.082282"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.1164"
                                 y3="0.274696"
                                 z3="2.82815"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.582833"
                                 y3="-3.051397"
                                 z3="-2.231335"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.690541"
                                 y3="-0.507942"
                                 z3="1.372707"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.352272"
                                 y3="-0.394257"
                                 z3="-0.428978"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.665033"
                                 y3="1.303048"
                                 z3="-0.604379"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.115337"
                                 y3="1.54309"
                                 z3="1.531162"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.356311"
                                 y3="0.575521"
                                 z3="0.560644"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.820954"
                                 y3="-3.617321"
                                 z3="-0.59931"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.122009"
                                 y3="0.907926"
                                 z3="-0.583414"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.294308"
                                 y3="1.607553"
                                 z3="1.425059"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.081113"
                                 y3="2.322831"
                                 z3="-2.231603"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.084952"
                                 y3="3.655274"
                                 z3="-3.282617"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.601982"
                                 y3="1.949872"
                                 z3="-1.731668"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.274653"
                                 y3="-2.247304"
                                 z3="3.29044"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.609781"
                                 y3="1.274961"
                                 z3="4.156888"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.50224"
                                 y3="-2.694802"
                                 z3="0.560777"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.726573"
                                 y3="3.278556"
                                 z3="-0.237686"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.817676"
                                 y3="-3.987529"
                                 z3="2.592127"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.814464"
                                 y3="-0.06148"
                                 z3="3.039821"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1756,-2.3748,2.329;1.4936,-1.4804,3.4354;.182,2.0982,-2.5204;.1144,.8877,-3.776;-3.6623,.9514,-3.3193;2.7501,1.8438,-.4372;3.8233,.521,-.7761;-1.6087,-2.4066,-.9732;-2.9084,.5537,-1.786;-2.8566,-1.3384,-2.0823;2.1164,.2747,2.8281;-.5828,-3.0514,-2.2313;.6905,-.5079,1.3727;-1.3523,-.3943,-.429;.665,1.303,-.6044;-1.1153,1.5431,1.5312;-.3563,.5755,.5606;-2.821,-3.6173,-.5993;-4.122,.9079,-.5834;2.2943,1.6076,1.4251;2.0811,2.3228,-2.2316;-.085,3.6553,-3.2826;-1.602,1.9499,-1.7317;-1.2747,-2.2473,3.2904;1.6098,1.275,4.1569;-.5022,-2.6948,.5608;3.7266,3.2786,-.2377;.8177,-3.9875,2.5921;3.8145,-.0615,3.0398;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43999395</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00333632</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">0.00085043</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">0.00333632</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085043</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03407593</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">0.00933147</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="W"
                                 id="a1"
                                 x3="0.187154"
                                 y3="-2.373758"
                                 z3="2.319784"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.484475"
                                 y3="-1.467534"
                                 z3="3.442641"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.183996"
                                 y3="2.09804"
                                 z3="-2.520218"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.117381"
                                 y3="0.895465"
                                 z3="-3.783438"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.669109"
                                 y3="0.952288"
                                 z3="-3.319045"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.749923"
                                 y3="1.830382"
                                 z3="-0.435957"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.812148"
                                 y3="0.49765"
                                 z3="-0.769528"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.61133"
                                 y3="-2.404821"
                                 z3="-0.971782"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.912761"
                                 y3="0.553856"
                                 z3="-1.78701"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.859621"
                                 y3="-1.336635"
                                 z3="-2.08123"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.111495"
                                 y3="0.285789"
                                 z3="2.837626"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.600297"
                                 y3="-3.054174"
                                 z3="-2.239914"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.694928"
                                 y3="-0.504952"
                                 z3="1.371504"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.358403"
                                 y3="-0.39372"
                                 z3="-0.423642"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.660561"
                                 y3="1.304496"
                                 z3="-0.60358"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.117449"
                                 y3="1.544723"
                                 z3="1.53178"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.359674"
                                 y3="0.57633"
                                 z3="0.56133"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.824973"
                                 y3="-3.609171"
                                 z3="-0.582823"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.124533"
                                 y3="0.907539"
                                 z3="-0.582088"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.292691"
                                 y3="1.610236"
                                 z3="1.428544"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.085765"
                                 y3="2.310927"
                                 z3="-2.231945"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.076195"
                                 y3="3.661875"
                                 z3="-3.270402"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.603034"
                                 y3="1.944852"
                                 z3="-1.740621"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.268224"
                                 y3="-2.269863"
                                 z3="3.276239"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.59853"
                                 y3="1.289043"
                                 z3="4.161961"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.486804"
                                 y3="-2.693537"
                                 z3="0.548454"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.737623"
                                 y3="3.25807"
                                 z3="-0.243574"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.851752"
                                 y3="-3.979107"
                                 z3="2.571063"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.809284"
                                 y3="-0.04739"
                                 z3="3.05657"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1872,-2.3738,2.3198;1.4845,-1.4675,3.4426;.184,2.098,-2.5202;.1174,.8955,-3.7834;-3.6691,.9523,-3.319;2.7499,1.8304,-.436;3.8121,.4976,-.7695;-1.6113,-2.4048,-.9718;-2.9128,.5539,-1.787;-2.8596,-1.3366,-2.0812;2.1115,.2858,2.8376;-.6003,-3.0542,-2.2399;.6949,-.505,1.3715;-1.3584,-.3937,-.4236;.6606,1.3045,-.6036;-1.1174,1.5447,1.5318;-.3597,.5763,.5613;-2.825,-3.6092,-.5828;-4.1245,.9075,-.5821;2.2927,1.6102,1.4285;2.0858,2.3109,-2.2319;-.0762,3.6619,-3.2704;-1.603,1.9449,-1.7406;-1.2682,-2.2699,3.2762;1.5985,1.289,4.162;-.4868,-2.6935,.5485;3.7376,3.2581,-.2436;.8518,-3.9791,2.5711;3.8093,-.0474,3.0566;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.44000955</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00285262</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">0.00075101</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">0.00285262</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075101</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03336545</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">0.00908734</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="W"
                                 id="a1"
                                 x3="0.198815"
                                 y3="-2.372023"
                                 z3="2.310058"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.475751"
                                 y3="-1.45527"
                                 z3="3.447641"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.187935"
                                 y3="2.098759"
                                 z3="-2.521653"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.128816"
                                 y3="0.903796"
                                 z3="-3.79229"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.675382"
                                 y3="0.949248"
                                 z3="-3.320339"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.746967"
                                 y3="1.820367"
                                 z3="-0.432133"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.79817"
                                 y3="0.477277"
                                 z3="-0.758898"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.616294"
                                 y3="-2.404755"
                                 z3="-0.969286"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.917427"
                                 y3="0.552795"
                                 z3="-1.788507"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.865968"
                                 y3="-1.336495"
                                 z3="-2.0765"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.107455"
                                 y3="0.29558"
                                 z3="2.844805"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.621853"
                                 y3="-3.059696"
                                 z3="-2.247747"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.699311"
                                 y3="-0.502571"
                                 z3="1.367624"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.365017"
                                 y3="-0.393449"
                                 z3="-0.41903"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.655537"
                                 y3="1.306767"
                                 z3="-0.603524"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.116789"
                                 y3="1.545056"
                                 z3="1.534001"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.362534"
                                 y3="0.576646"
                                 z3="0.56077"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.830792"
                                 y3="-3.602431"
                                 z3="-0.563695"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.126212"
                                 y3="0.912846"
                                 z3="-0.582072"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.28698"
                                 y3="1.615012"
                                 z3="1.433529"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.090561"
                                 y3="2.304992"
                                 z3="-2.228742"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.068331"
                                 y3="3.667908"
                                 z3="-3.261735"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.602484"
                                 y3="1.937402"
                                 z3="-1.753636"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.260185"
                                 y3="-2.291876"
                                 z3="3.263288"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.59314"
                                 y3="1.300116"
                                 z3="4.167816"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.472469"
                                 y3="-2.692281"
                                 z3="0.536417"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.747469"
                                 y3="3.239692"
                                 z3="-0.243942"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.885117"
                                 y3="-3.969612"
                                 z3="2.55182"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.805013"
                                 y3="-0.0369"
                                 z3="3.066658"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1988,-2.372,2.3101;1.4758,-1.4553,3.4476;.1879,2.0988,-2.5217;.1288,.9038,-3.7923;-3.6754,.9492,-3.3203;2.747,1.8204,-.4321;3.7982,.4773,-.7589;-1.6163,-2.4048,-.9693;-2.9174,.5528,-1.7885;-2.866,-1.3365,-2.0765;2.1075,.2956,2.8448;-.6219,-3.0597,-2.2477;.6993,-.5026,1.3676;-1.365,-.3934,-.419;.6555,1.3068,-.6035;-1.1168,1.5451,1.534;-.3625,.5766,.5608;-2.8308,-3.6024,-.5637;-4.1262,.9128,-.5821;2.287,1.615,1.4335;2.0906,2.305,-2.2287;-.0683,3.6679,-3.2617;-1.6025,1.9374,-1.7536;-1.2602,-2.2919,3.2633;1.5931,1.3001,4.1678;-.4725,-2.6923,.5364;3.7475,3.2397,-.2439;.8851,-3.9696,2.5518;3.805,-.0369,3.0667;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.44003847</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00231820</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">0.00072023</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">0.00231820</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072023</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02965386</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">0.00879144</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="W"
                                 id="a1"
                                 x3="0.208158"
                                 y3="-2.369888"
                                 z3="2.301029"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.463312"
                                 y3="-1.442522"
                                 z3="3.454781"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.191356"
                                 y3="2.100184"
                                 z3="-2.523078"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.13706"
                                 y3="0.914464"
                                 z3="-3.802442"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.684807"
                                 y3="0.94707"
                                 z3="-3.318224"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.744866"
                                 y3="1.811581"
                                 z3="-0.43039"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.784754"
                                 y3="0.458081"
                                 z3="-0.750501"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.618472"
                                 y3="-2.404448"
                                 z3="-0.967663"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.922161"
                                 y3="0.551711"
                                 z3="-1.788479"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.870602"
                                 y3="-1.337029"
                                 z3="-2.073324"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.100866"
                                 y3="0.30498"
                                 z3="2.85119"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.639257"
                                 y3="-3.067939"
                                 z3="-2.253491"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.70303"
                                 y3="-0.500704"
                                 z3="1.363194"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.368896"
                                 y3="-0.393296"
                                 z3="-0.416583"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.652102"
                                 y3="1.307691"
                                 z3="-0.60543"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.113475"
                                 y3="1.542634"
                                 z3="1.537363"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.363004"
                                 y3="0.575951"
                                 z3="0.559231"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.83342"
                                 y3="-3.595109"
                                 z3="-0.544155"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.125639"
                                 y3="0.918016"
                                 z3="-0.57841"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.280753"
                                 y3="1.618954"
                                 z3="1.435912"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.094824"
                                 y3="2.299786"
                                 z3="-2.226722"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.061095"
                                 y3="3.674895"
                                 z3="-3.252212"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.601467"
                                 y3="1.931141"
                                 z3="-1.762805"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.255414"
                                 y3="-2.314591"
                                 z3="3.249091"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.585658"
                                 y3="1.312972"
                                 z3="4.171156"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.456237"
                                 y3="-2.690306"
                                 z3="0.52403"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.76029"
                                 y3="3.221046"
                                 z3="-0.246043"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.914771"
                                 y3="-3.959739"
                                 z3="2.535203"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.797448"
                                 y3="-0.028686"
                                 z3="3.078471"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2082,-2.3699,2.301;1.4633,-1.4425,3.4548;.1914,2.1002,-2.5231;.1371,.9145,-3.8024;-3.6848,.9471,-3.3182;2.7449,1.8116,-.4304;3.7848,.4581,-.7505;-1.6185,-2.4044,-.9677;-2.9222,.5517,-1.7885;-2.8706,-1.337,-2.0733;2.1009,.305,2.8512;-.6393,-3.0679,-2.2535;.703,-.5007,1.3632;-1.3689,-.3933,-.4166;.6521,1.3077,-.6054;-1.1135,1.5426,1.5374;-.363,.576,.5592;-2.8334,-3.5951,-.5442;-4.1256,.918,-.5784;2.2808,1.619,1.4359;2.0948,2.2998,-2.2267;-.0611,3.6749,-3.2522;-1.6015,1.9311,-1.7628;-1.2554,-2.3146,3.2491;1.5857,1.313,4.1712;-.4562,-2.6903,.524;3.7603,3.221,-.246;.9148,-3.9597,2.5352;3.7974,-.0287,3.0785;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43996082</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245488</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">0.00068391</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">0.00245488</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068391</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03278841</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">0.00920007</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="W"
                                 id="a1"
                                 x3="0.217961"
                                 y3="-2.368013"
                                 z3="2.291917"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.452854"
                                 y3="-1.430947"
                                 z3="3.459643"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.197585"
                                 y3="2.101136"
                                 z3="-2.525693"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.153116"
                                 y3="0.924285"
                                 z3="-3.813574"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.689567"
                                 y3="0.941409"
                                 z3="-3.320044"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.740579"
                                 y3="1.807545"
                                 z3="-0.42454"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.770363"
                                 y3="0.444278"
                                 z3="-0.735833"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.625353"
                                 y3="-2.407008"
                                 z3="-0.965002"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.92514"
                                 y3="0.550224"
                                 z3="-1.790212"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.879179"
                                 y3="-1.338867"
                                 z3="-2.067342"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.096274"
                                 y3="0.312851"
                                 z3="2.855733"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.662898"
                                 y3="-3.081389"
                                 z3="-2.258112"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.704349"
                                 y3="-0.497727"
                                 z3="1.360211"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.374149"
                                 y3="-0.394405"
                                 z3="-0.414461"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.648361"
                                 y3="1.309028"
                                 z3="-0.606181"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.114385"
                                 y3="1.542634"
                                 z3="1.538501"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.3661"
                                 y3="0.576094"
                                 z3="0.558554"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.840724"
                                 y3="-3.589377"
                                 z3="-0.521014"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.123382"
                                 y3="0.929504"
                                 z3="-0.579082"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.271809"
                                 y3="1.627901"
                                 z3="1.44214"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.100119"
                                 y3="2.297622"
                                 z3="-2.221742"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.054107"
                                 y3="3.680185"
                                 z3="-3.245194"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.598262"
                                 y3="1.922976"
                                 z3="-1.77712"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.247846"
                                 y3="-2.340899"
                                 z3="3.238104"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.588911"
                                 y3="1.321429"
                                 z3="4.178321"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.445407"
                                 y3="-2.687947"
                                 z3="0.513526"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.76919"
                                 y3="3.208236"
                                 z3="-0.243702"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.947559"
                                 y3="-3.948929"
                                 z3="2.51579"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.792767"
                                 y3="-0.02493"
                                 z3="3.077107"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.218,-2.368,2.2919;1.4529,-1.4309,3.4596;.1976,2.1011,-2.5257;.1531,.9243,-3.8136;-3.6896,.9414,-3.32;2.7406,1.8075,-.4245;3.7704,.4443,-.7358;-1.6254,-2.407,-.965;-2.9251,.5502,-1.7902;-2.8792,-1.3389,-2.0673;2.0963,.3129,2.8557;-.6629,-3.0814,-2.2581;.7043,-.4977,1.3602;-1.3741,-.3944,-.4145;.6484,1.309,-.6062;-1.1144,1.5426,1.5385;-.3661,.5761,.5586;-2.8407,-3.5894,-.521;-4.1234,.9295,-.5791;2.2718,1.6279,1.4421;2.1001,2.2976,-2.2217;-.0541,3.6802,-3.2452;-1.5983,1.923,-1.7771;-1.2478,-2.3409,3.2381;1.5889,1.3214,4.1783;-.4454,-2.6879,.5135;3.7692,3.2082,-.2437;.9476,-3.9489,2.5158;3.7928,-.0249,3.0771;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43995776</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200233</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">0.00073237</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">0.00200233</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073237</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03083378</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">0.00873963</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="W"
                                 id="a1"
                                 x3="0.225985"
                                 y3="-2.367792"
                                 z3="2.283616"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.440817"
                                 y3="-1.420096"
                                 z3="3.465194"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.202601"
                                 y3="2.102088"
                                 z3="-2.527958"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.164138"
                                 y3="0.932996"
                                 z3="-3.823222"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.697588"
                                 y3="0.938292"
                                 z3="-3.318753"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.737993"
                                 y3="1.803301"
                                 z3="-0.420415"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.754812"
                                 y3="0.428733"
                                 z3="-0.724329"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.628475"
                                 y3="-2.407643"
                                 z3="-0.962484"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.927924"
                                 y3="0.550029"
                                 z3="-1.790925"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.884304"
                                 y3="-1.339781"
                                 z3="-2.063732"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.089314"
                                 y3="0.320403"
                                 z3="2.860033"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.681649"
                                 y3="-3.095872"
                                 z3="-2.260224"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.705363"
                                 y3="-0.495809"
                                 z3="1.358434"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.376465"
                                 y3="-0.394544"
                                 z3="-0.41378"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.6462"
                                 y3="1.310139"
                                 z3="-0.607519"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.114565"
                                 y3="1.542217"
                                 z3="1.538586"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.367234"
                                 y3="0.576098"
                                 z3="0.557632"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.846158"
                                 y3="-3.579448"
                                 z3="-0.498399"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.119772"
                                 y3="0.937925"
                                 z3="-0.576512"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.262928"
                                 y3="1.636402"
                                 z3="1.446398"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.104589"
                                 y3="2.295636"
                                 z3="-2.218422"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.04808"
                                 y3="3.684966"
                                 z3="-3.238961"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.595869"
                                 y3="1.917451"
                                 z3="-1.787713"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.242868"
                                 y3="-2.368488"
                                 z3="3.225743"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.586691"
                                 y3="1.330903"
                                 z3="4.182945"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.430774"
                                 y3="-2.686037"
                                 z3="0.501919"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.781595"
                                 y3="3.193705"
                                 z3="-0.243541"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.978393"
                                 y3="-3.939152"
                                 z3="2.498342"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.785605"
                                 y3="-0.01972"
                                 z3="3.078747"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.226,-2.3678,2.2836;1.4408,-1.4201,3.4652;.2026,2.1021,-2.528;.1641,.933,-3.8232;-3.6976,.9383,-3.3188;2.738,1.8033,-.4204;3.7548,.4287,-.7243;-1.6285,-2.4076,-.9625;-2.9279,.55,-1.7909;-2.8843,-1.3398,-2.0637;2.0893,.3204,2.86;-.6816,-3.0959,-2.2602;.7054,-.4958,1.3584;-1.3765,-.3945,-.4138;.6462,1.3101,-.6075;-1.1146,1.5422,1.5386;-.3672,.5761,.5576;-2.8462,-3.5794,-.4984;-4.1198,.9379,-.5765;2.2629,1.6364,1.4464;2.1046,2.2956,-2.2184;-.0481,3.685,-3.239;-1.5959,1.9175,-1.7877;-1.2429,-2.3685,3.2257;1.5867,1.3309,4.1829;-.4308,-2.686,.5019;3.7816,3.1937,-.2435;.9784,-3.9392,2.4983;3.7856,-.0197,3.0787;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43991420</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00302379</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">0.00082042</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">0.00302379</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082042</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03269778</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">0.00954100</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="W"
                                 id="a1"
                                 x3="0.234426"
                                 y3="-2.368423"
                                 z3="2.274925"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4292"
                                 y3="-1.410283"
                                 z3="3.469492"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.210716"
                                 y3="2.100779"
                                 z3="-2.531662"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.181362"
                                 y3="0.937544"
                                 z3="-3.83249"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.705694"
                                 y3="0.934068"
                                 z3="-3.318913"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.735383"
                                 y3="1.804622"
                                 z3="-0.413206"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.745254"
                                 y3="0.422917"
                                 z3="-0.7078"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.636774"
                                 y3="-2.409339"
                                 z3="-0.958429"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.9303"
                                 y3="0.550255"
                                 z3="-1.79282"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.893851"
                                 y3="-1.340699"
                                 z3="-2.057744"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.083705"
                                 y3="0.326551"
                                 z3="2.862881"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.708695"
                                 y3="-3.113539"
                                 z3="-2.261415"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.706689"
                                 y3="-0.494339"
                                 z3="1.355454"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.378775"
                                 y3="-0.395196"
                                 z3="-0.414465"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.644893"
                                 y3="1.311758"
                                 z3="-0.608604"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.116414"
                                 y3="1.540434"
                                 z3="1.538142"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.368646"
                                 y3="0.575584"
                                 z3="0.556252"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.855764"
                                 y3="-3.569658"
                                 z3="-0.470478"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.114357"
                                 y3="0.951094"
                                 z3="-0.574946"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.252157"
                                 y3="1.646865"
                                 z3="1.452525"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.110983"
                                 y3="2.294158"
                                 z3="-2.21393"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.039114"
                                 y3="3.68633"
                                 z3="-3.236621"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.591652"
                                 y3="1.909969"
                                 z3="-1.803309"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.23522"
                                 y3="-2.399703"
                                 z3="3.215445"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.588796"
                                 y3="1.336839"
                                 z3="4.188933"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.421205"
                                 y3="-2.68432"
                                 z3="0.491692"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.787079"
                                 y3="3.189422"
                                 z3="-0.238451"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.011091"
                                 y3="-3.929514"
                                 z3="2.47594"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.780028"
                                 y3="-0.017275"
                                 z3="3.0743"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2344,-2.3684,2.2749;1.4292,-1.4103,3.4695;.2107,2.1008,-2.5317;.1814,.9375,-3.8325;-3.7057,.9341,-3.3189;2.7354,1.8046,-.4132;3.7453,.4229,-.7078;-1.6368,-2.4093,-.9584;-2.9303,.5503,-1.7928;-2.8939,-1.3407,-2.0577;2.0837,.3266,2.8629;-.7087,-3.1135,-2.2614;.7067,-.4943,1.3555;-1.3788,-.3952,-.4145;.6449,1.3118,-.6086;-1.1164,1.5404,1.5381;-.3686,.5756,.5563;-2.8558,-3.5697,-.4705;-4.1144,.9511,-.5749;2.2522,1.6469,1.4525;2.111,2.2942,-2.2139;-.0391,3.6863,-3.2366;-1.5917,1.91,-1.8033;-1.2352,-2.3997,3.2154;1.5888,1.3368,4.1889;-.4212,-2.6843,.4917;3.7871,3.1894,-.2385;1.0111,-3.9295,2.4759;3.78,-.0173,3.0743;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43985478</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422764</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">0.00092432</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">0.00422764</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092432</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02629222</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">0.00773932</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="W"
                                 id="a1"
                                 x3="0.239415"
                                 y3="-2.369462"
                                 z3="2.269347"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.41464"
                                 y3="-1.400575"
                                 z3="3.475736"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.215535"
                                 y3="2.103826"
                                 z3="-2.532706"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.192511"
                                 y3="0.947255"
                                 z3="-3.839681"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.712152"
                                 y3="0.929976"
                                 z3="-3.319095"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.736111"
                                 y3="1.804152"
                                 z3="-0.409636"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.735048"
                                 y3="0.414287"
                                 z3="-0.702252"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.640421"
                                 y3="-2.41079"
                                 z3="-0.954381"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.931354"
                                 y3="0.54938"
                                 z3="-1.794872"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.897164"
                                 y3="-1.342345"
                                 z3="-2.05492"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.077651"
                                 y3="0.331464"
                                 z3="2.865136"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.730211"
                                 y3="-3.13143"
                                 z3="-2.261244"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.708336"
                                 y3="-0.493492"
                                 z3="1.353468"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.377952"
                                 y3="-0.396341"
                                 z3="-0.416277"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.644799"
                                 y3="1.312147"
                                 z3="-0.610565"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.117553"
                                 y3="1.538395"
                                 z3="1.535985"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.368259"
                                 y3="0.574985"
                                 z3="0.553897"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.861784"
                                 y3="-3.558561"
                                 z3="-0.444186"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.110732"
                                 y3="0.954353"
                                 z3="-0.573642"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.246295"
                                 y3="1.653368"
                                 z3="1.454941"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.114922"
                                 y3="2.298485"
                                 z3="-2.210453"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.036425"
                                 y3="3.692545"
                                 z3="-3.229636"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.590019"
                                 y3="1.905422"
                                 z3="-1.812521"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.233214"
                                 y3="-2.423512"
                                 z3="3.204085"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.588187"
                                 y3="1.344382"
                                 z3="4.191316"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.408072"
                                 y3="-2.682852"
                                 z3="0.482322"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.798987"
                                 y3="3.180605"
                                 z3="-0.235716"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.034818"
                                 y3="-3.921547"
                                 z3="2.463788"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.773356"
                                 y3="-0.01722"
                                 z3="3.072463"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2394,-2.3695,2.2693;1.4146,-1.4006,3.4757;.2155,2.1038,-2.5327;.1925,.9473,-3.8397;-3.7122,.93,-3.3191;2.7361,1.8042,-.4096;3.735,.4143,-.7023;-1.6404,-2.4108,-.9544;-2.9314,.5494,-1.7949;-2.8972,-1.3423,-2.0549;2.0777,.3315,2.8651;-.7302,-3.1314,-2.2612;.7083,-.4935,1.3535;-1.378,-.3963,-.4163;.6448,1.3121,-.6106;-1.1176,1.5384,1.536;-.3683,.575,.5539;-2.8618,-3.5586,-.4442;-4.1107,.9544,-.5736;2.2463,1.6534,1.4549;2.1149,2.2985,-2.2105;-.0364,3.6925,-3.2296;-1.59,1.9054,-1.8125;-1.2332,-2.4235,3.2041;1.5882,1.3444,4.1913;-.4081,-2.6829,.4823;3.799,3.1806,-.2357;1.0348,-3.9215,2.4638;3.7734,-.0172,3.0725;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43981248</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00421408</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">0.00090021</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">0.00421408</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090021</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03028725</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">0.00875456</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="W"
                                 id="a1"
                                 x3="0.24276"
                                 y3="-2.372499"
                                 z3="2.264256"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.397854"
                                 y3="-1.391816"
                                 z3="3.480481"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.223106"
                                 y3="2.105758"
                                 z3="-2.534969"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.210269"
                                 y3="0.954377"
                                 z3="-3.846701"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.720031"
                                 y3="0.924306"
                                 z3="-3.319142"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.738779"
                                 y3="1.811456"
                                 z3="-0.404225"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.736092"
                                 y3="0.420339"
                                 z3="-0.695542"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.649247"
                                 y3="-2.414371"
                                 z3="-0.948206"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.931991"
                                 y3="0.548343"
                                 z3="-1.797331"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.904493"
                                 y3="-1.344281"
                                 z3="-2.048917"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.07223"
                                 y3="0.334107"
                                 z3="2.864635"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.760222"
                                 y3="-3.154726"
                                 z3="-2.258871"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.71221"
                                 y3="-0.495078"
                                 z3="1.348519"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.375622"
                                 y3="-0.398338"
                                 z3="-0.4212"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.646774"
                                 y3="1.312799"
                                 z3="-0.613781"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.116495"
                                 y3="1.533653"
                                 z3="1.533526"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.365843"
                                 y3="0.572608"
                                 z3="0.550092"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.874497"
                                 y3="-3.546572"
                                 z3="-0.413899"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.104156"
                                 y3="0.960902"
                                 z3="-0.571574"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.240549"
                                 y3="1.659701"
                                 z3="1.457341"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.120351"
                                 y3="2.30683"
                                 z3="-2.205951"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.032189"
                                 y3="3.696484"
                                 z3="-3.226088"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.586737"
                                 y3="1.898745"
                                 z3="-1.826371"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.231556"
                                 y3="-2.449788"
                                 z3="3.194635"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.590314"
                                 y3="1.348883"
                                 z3="4.192345"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.400536"
                                 y3="-2.683934"
                                 z3="0.47514"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.803403"
                                 y3="3.186039"
                                 z3="-0.227223"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.057592"
                                 y3="-3.914672"
                                 z3="2.452956"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.766634"
                                 y3="-0.022354"
                                 z3="3.066763"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2428,-2.3725,2.2643;1.3979,-1.3918,3.4805;.2231,2.1058,-2.535;.2103,.9544,-3.8467;-3.72,.9243,-3.3191;2.7388,1.8115,-.4042;3.7361,.4203,-.6955;-1.6492,-2.4144,-.9482;-2.932,.5483,-1.7973;-2.9045,-1.3443,-2.0489;2.0722,.3341,2.8646;-.7602,-3.1547,-2.2589;.7122,-.4951,1.3485;-1.3756,-.3983,-.4212;.6468,1.3128,-.6138;-1.1165,1.5337,1.5335;-.3658,.5726,.5501;-2.8745,-3.5466,-.4139;-4.1042,.9609,-.5716;2.2405,1.6597,1.4573;2.1204,2.3068,-2.206;-.0322,3.6965,-3.2261;-1.5867,1.8987,-1.8264;-1.2316,-2.4498,3.1946;1.5903,1.3489,4.1923;-.4005,-2.6839,.4751;3.8034,3.186,-.2272;1.0576,-3.9147,2.453;3.7666,-.0224,3.0668;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43983227</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337003</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">0.00084643</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">0.00337003</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084643</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03275432</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">0.00845370</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="W"
                                 id="a1"
                                 x3="0.246187"
                                 y3="-2.377823"
                                 z3="2.260142"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.380471"
                                 y3="-1.384754"
                                 z3="3.48471"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.229395"
                                 y3="2.107998"
                                 z3="-2.535846"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.224872"
                                 y3="0.958226"
                                 z3="-3.849008"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.730029"
                                 y3="0.921876"
                                 z3="-3.317975"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.745513"
                                 y3="1.817691"
                                 z3="-0.400608"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.744679"
                                 y3="0.428799"
                                 z3="-0.694496"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.657146"
                                 y3="-2.415032"
                                 z3="-0.941376"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.932849"
                                 y3="0.548474"
                                 z3="-1.799974"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.909032"
                                 y3="-1.344677"
                                 z3="-2.046115"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.064688"
                                 y3="0.33661"
                                 z3="2.863819"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.790201"
                                 y3="-3.175573"
                                 z3="-2.255411"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.718281"
                                 y3="-0.496842"
                                 z3="1.34285"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.371338"
                                 y3="-0.398783"
                                 z3="-0.427569"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.649385"
                                 y3="1.312605"
                                 z3="-0.617688"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.114038"
                                 y3="1.527044"
                                 z3="1.531549"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.361823"
                                 y3="0.569676"
                                 z3="0.545168"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.885679"
                                 y3="-3.53076"
                                 z3="-0.381144"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.099063"
                                 y3="0.960293"
                                 z3="-0.568047"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.238154"
                                 y3="1.663808"
                                 z3="1.457221"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.125173"
                                 y3="2.316247"
                                 z3="-2.203185"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.02969"
                                 y3="3.699119"
                                 z3="-3.224974"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.585324"
                                 y3="1.8947"
                                 z3="-1.83726"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.230386"
                                 y3="-2.473992"
                                 z3="3.185284"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.584024"
                                 y3="1.353239"
                                 z3="4.19079"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.39193"
                                 y3="-2.685749"
                                 z3="0.468323"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.808601"
                                 y3="3.192369"
                                 z3="-0.219601"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.077233"
                                 y3="-3.911493"
                                 z3="2.443838"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.757174"
                                 y3="-0.026396"
                                 z3="3.067283"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2462,-2.3778,2.2601;1.3805,-1.3848,3.4847;.2294,2.108,-2.5358;.2249,.9582,-3.849;-3.73,.9219,-3.318;2.7455,1.8177,-.4006;3.7447,.4288,-.6945;-1.6571,-2.415,-.9414;-2.9328,.5485,-1.8;-2.909,-1.3447,-2.0461;2.0647,.3366,2.8638;-.7902,-3.1756,-2.2554;.7183,-.4968,1.3429;-1.3713,-.3988,-.4276;.6494,1.3126,-.6177;-1.114,1.527,1.5315;-.3618,.5697,.5452;-2.8857,-3.5308,-.3811;-4.0991,.9603,-.568;2.2382,1.6638,1.4572;2.1252,2.3162,-2.2032;-.0297,3.6991,-3.225;-1.5853,1.8947,-1.8373;-1.2304,-2.474,3.1853;1.584,1.3532,4.1908;-.3919,-2.6857,.4683;3.8086,3.1924,-.2196;1.0772,-3.9115,2.4438;3.7572,-.0264,3.0673;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43985563</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00229168</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">0.00067207</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">0.00229168</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067207</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02970499</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">0.00912199</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="W"
                                 id="a1"
                                 x3="0.252013"
                                 y3="-2.37878"
                                 z3="2.253485"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.366141"
                                 y3="-1.376149"
                                 z3="3.488238"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.236758"
                                 y3="2.108479"
                                 z3="-2.538238"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.243942"
                                 y3="0.96275"
                                 z3="-3.855002"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.73358"
                                 y3="0.915809"
                                 z3="-3.318758"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.744036"
                                 y3="1.824535"
                                 z3="-0.393277"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.74325"
                                 y3="0.434439"
                                 z3="-0.681232"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.667543"
                                 y3="-2.419451"
                                 z3="-0.934831"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.932875"
                                 y3="0.547158"
                                 z3="-1.801626"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.917605"
                                 y3="-1.347346"
                                 z3="-2.039218"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.059054"
                                 y3="0.339879"
                                 z3="2.863179"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.819906"
                                 y3="-3.198916"
                                 z3="-2.250732"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.722562"
                                 y3="-0.498122"
                                 z3="1.336108"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.369304"
                                 y3="-0.401782"
                                 z3="-0.432896"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.649648"
                                 y3="1.312781"
                                 z3="-0.620148"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.112519"
                                 y3="1.521582"
                                 z3="1.530189"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.360793"
                                 y3="0.566894"
                                 z3="0.540975"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.901892"
                                 y3="-3.517933"
                                 z3="-0.354687"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.092549"
                                 y3="0.971258"
                                 z3="-0.567866"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.227152"
                                 y3="1.67344"
                                 z3="1.461752"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.130678"
                                 y3="2.322513"
                                 z3="-2.196929"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.022888"
                                 y3="3.701006"
                                 z3="-3.224014"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.581054"
                                 y3="1.887778"
                                 z3="-1.850496"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.224245"
                                 y3="-2.498417"
                                 z3="3.176581"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.591276"
                                 y3="1.356227"
                                 z3="4.195108"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.38616"
                                 y3="-2.685788"
                                 z3="0.461223"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.80887"
                                 y3="3.197656"
                                 z3="-0.209468"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.101729"
                                 y3="-3.90296"
                                 z3="2.428822"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.751103"
                                 y3="-0.031639"
                                 z3="3.054462"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.252,-2.3788,2.2535;1.3661,-1.3761,3.4882;.2368,2.1085,-2.5382;.2439,.9627,-3.855;-3.7336,.9158,-3.3188;2.744,1.8245,-.3933;3.7433,.4344,-.6812;-1.6675,-2.4195,-.9348;-2.9329,.5472,-1.8016;-2.9176,-1.3473,-2.0392;2.0591,.3399,2.8632;-.8199,-3.1989,-2.2507;.7226,-.4981,1.3361;-1.3693,-.4018,-.4329;.6496,1.3128,-.6201;-1.1125,1.5216,1.5302;-.3608,.5669,.541;-2.9019,-3.5179,-.3547;-4.0925,.9713,-.5679;2.2272,1.6734,1.4618;2.1307,2.3225,-2.1969;-.0229,3.701,-3.224;-1.5811,1.8878,-1.8505;-1.2242,-2.4984,3.1766;1.5913,1.3562,4.1951;-.3862,-2.6858,.4612;3.8089,3.1977,-.2095;1.1017,-3.903,2.4288;3.7511,-.0316,3.0545;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43975409</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224862</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">0.00069536</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">0.00224862</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03069300</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">0.00945251</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="W"
                                 id="a1"
                                 x3="0.258453"
                                 y3="-2.380616"
                                 z3="2.245951"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.351565"
                                 y3="-1.367646"
                                 z3="3.490687"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.243975"
                                 y3="2.107998"
                                 z3="-2.540642"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.260832"
                                 y3="0.966063"
                                 z3="-3.860654"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.73706"
                                 y3="0.912553"
                                 z3="-3.319513"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.743267"
                                 y3="1.830005"
                                 z3="-0.38648"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.744197"
                                 y3="0.439605"
                                 z3="-0.667336"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.678694"
                                 y3="-2.422622"
                                 z3="-0.928811"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.93292"
                                 y3="0.546441"
                                 z3="-1.803758"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.9254"
                                 y3="-1.349071"
                                 z3="-2.035334"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.05207"
                                 y3="0.343817"
                                 z3="2.863075"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.850599"
                                 y3="-3.222903"
                                 z3="-2.245012"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.725671"
                                 y3="-0.49869"
                                 z3="1.330936"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.367547"
                                 y3="-0.40415"
                                 z3="-0.437694"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.650034"
                                 y3="1.311758"
                                 z3="-0.622534"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.110239"
                                 y3="1.516468"
                                 z3="1.529513"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.360116"
                                 y3="0.564361"
                                 z3="0.53684"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.916694"
                                 y3="-3.5032"
                                 z3="-0.324375"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.086258"
                                 y3="0.981676"
                                 z3="-0.568109"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.216708"
                                 y3="1.682482"
                                 z3="1.465391"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.136447"
                                 y3="2.326383"
                                 z3="-2.19139"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.015765"
                                 y3="3.702096"
                                 z3="-3.222831"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.576714"
                                 y3="1.881761"
                                 z3="-1.862987"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.216699"
                                 y3="-2.526938"
                                 z3="3.167255"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.596142"
                                 y3="1.360257"
                                 z3="4.199118"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.381353"
                                 y3="-2.685114"
                                 z3="0.453421"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.808122"
                                 y3="3.202887"
                                 z3="-0.199816"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.130479"
                                 y3="-3.89309"
                                 z3="2.411404"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.743396"
                                 y3="-0.035671"
                                 z3="3.044383"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2585,-2.3806,2.246;1.3516,-1.3676,3.4907;.244,2.108,-2.5406;.2608,.9661,-3.8607;-3.7371,.9126,-3.3195;2.7433,1.83,-.3865;3.7442,.4396,-.6673;-1.6787,-2.4226,-.9288;-2.9329,.5464,-1.8038;-2.9254,-1.3491,-2.0353;2.0521,.3438,2.8631;-.8506,-3.2229,-2.245;.7257,-.4987,1.3309;-1.3675,-.4042,-.4377;.65,1.3118,-.6225;-1.1102,1.5165,1.5295;-.3601,.5644,.5368;-2.9167,-3.5032,-.3244;-4.0863,.9817,-.5681;2.2167,1.6825,1.4654;2.1364,2.3264,-2.1914;-.0158,3.7021,-3.2228;-1.5767,1.8818,-1.863;-1.2167,-2.5269,3.1673;1.5961,1.3603,4.1991;-.3814,-2.6851,.4534;3.8081,3.2029,-.1998;1.1305,-3.8931,2.4114;3.7434,-.0357,3.0444;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43966750</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00211790</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">0.00071624</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">0.00211790</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071624</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03261349</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">0.00991186</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="W"
                                 id="a1"
                                 x3="0.265036"
                                 y3="-2.383129"
                                 z3="2.238324"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.337116"
                                 y3="-1.359622"
                                 z3="3.492139"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.25139"
                                 y3="2.107756"
                                 z3="-2.54353"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.279698"
                                 y3="0.968614"
                                 z3="-3.86575"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.739571"
                                 y3="0.909497"
                                 z3="-3.320373"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.742137"
                                 y3="1.836799"
                                 z3="-0.37948"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.745893"
                                 y3="0.44698"
                                 z3="-0.653562"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.690921"
                                 y3="-2.426194"
                                 z3="-0.921999"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.932581"
                                 y3="0.54545"
                                 z3="-1.805863"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.933587"
                                 y3="-1.350729"
                                 z3="-2.030699"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.044629"
                                 y3="0.347473"
                                 z3="2.862518"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.883213"
                                 y3="-3.248506"
                                 z3="-2.23762"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.729358"
                                 y3="-0.49977"
                                 z3="1.324932"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.36541"
                                 y3="-0.406745"
                                 z3="-0.443061"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.65086"
                                 y3="1.310379"
                                 z3="-0.625443"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.106658"
                                 y3="1.510605"
                                 z3="1.528703"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.35886"
                                 y3="0.561294"
                                 z3="0.531863"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.933336"
                                 y3="-3.486979"
                                 z3="-0.293082"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.07927"
                                 y3="0.992958"
                                 z3="-0.568622"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.205989"
                                 y3="1.691581"
                                 z3="1.469072"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.142085"
                                 y3="2.333101"
                                 z3="-2.185078"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.009203"
                                 y3="3.702512"
                                 z3="-3.223955"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.571692"
                                 y3="1.875441"
                                 z3="-1.875735"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.208121"
                                 y3="-2.555808"
                                 z3="3.15857"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.601088"
                                 y3="1.363443"
                                 z3="4.203194"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.377637"
                                 y3="-2.685584"
                                 z3="0.445969"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.805879"
                                 y3="3.210138"
                                 z3="-0.188318"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.159183"
                                 y3="-3.883523"
                                 z3="2.393917"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.735018"
                                 y3="-0.040532"
                                 z3="3.033669"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.265,-2.3831,2.2383;1.3371,-1.3596,3.4921;.2514,2.1078,-2.5435;.2797,.9686,-3.8657;-3.7396,.9095,-3.3204;2.7421,1.8368,-.3795;3.7459,.447,-.6536;-1.6909,-2.4262,-.922;-2.9326,.5454,-1.8059;-2.9336,-1.3507,-2.0307;2.0446,.3475,2.8625;-.8832,-3.2485,-2.2376;.7294,-.4998,1.3249;-1.3654,-.4067,-.4431;.6509,1.3104,-.6254;-1.1067,1.5106,1.5287;-.3589,.5613,.5319;-2.9333,-3.487,-.2931;-4.0793,.993,-.5686;2.206,1.6916,1.4691;2.1421,2.3331,-2.1851;-.0092,3.7025,-3.224;-1.5717,1.8754,-1.8757;-1.2081,-2.5558,3.1586;1.6011,1.3634,4.2032;-.3776,-2.6856,.446;3.8059,3.2101,-.1883;1.1592,-3.8835,2.3939;3.735,-.0405,3.0337;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43959292</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00288811</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">0.00081707</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">0.00288811</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081707</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02944375</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">0.00868114</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="W"
                                 id="a1"
                                 x3="0.270732"
                                 y3="-2.384438"
                                 z3="2.231316"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.321077"
                                 y3="-1.351016"
                                 z3="3.495761"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.257772"
                                 y3="2.108082"
                                 z3="-2.545315"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.294596"
                                 y3="0.973685"
                                 z3="-3.871394"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.744257"
                                 y3="0.906645"
                                 z3="-3.32042"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.742521"
                                 y3="1.841017"
                                 z3="-0.374184"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.745589"
                                 y3="0.449842"
                                 z3="-0.643642"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.699804"
                                 y3="-2.428768"
                                 z3="-0.916079"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.932697"
                                 y3="0.544497"
                                 z3="-1.807893"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.940037"
                                 y3="-1.352474"
                                 z3="-2.027135"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.037827"
                                 y3="0.351342"
                                 z3="2.863117"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.912556"
                                 y3="-3.270653"
                                 z3="-2.231986"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.73357"
                                 y3="-0.501077"
                                 z3="1.318934"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.363155"
                                 y3="-0.409392"
                                 z3="-0.447711"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.651754"
                                 y3="1.309916"
                                 z3="-0.62803"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.105081"
                                 y3="1.504935"
                                 z3="1.527626"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.357365"
                                 y3="0.558553"
                                 z3="0.527934"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.944647"
                                 y3="-3.471933"
                                 z3="-0.263638"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.073098"
                                 y3="0.999791"
                                 z3="-0.56771"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.197936"
                                 y3="1.698532"
                                 z3="1.471815"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.147274"
                                 y3="2.337262"
                                 z3="-2.180762"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.003889"
                                 y3="3.704769"
                                 z3="-3.220768"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.567839"
                                 y3="1.869286"
                                 z3="-1.886498"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.201673"
                                 y3="-2.581464"
                                 z3="3.14805"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.602489"
                                 y3="1.368387"
                                 z3="4.20583"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.370956"
                                 y3="-2.683592"
                                 z3="0.437839"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.807813"
                                 y3="3.212835"
                                 z3="-0.180406"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.184468"
                                 y3="-3.873661"
                                 z3="2.377847"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.726937"
                                 y3="-0.044007"
                                 z3="3.028202"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2707,-2.3844,2.2313;1.3211,-1.351,3.4958;.2578,2.1081,-2.5453;.2946,.9737,-3.8714;-3.7443,.9066,-3.3204;2.7425,1.841,-.3742;3.7456,.4498,-.6436;-1.6998,-2.4288,-.9161;-2.9327,.5445,-1.8079;-2.94,-1.3525,-2.0271;2.0378,.3513,2.8631;-.9126,-3.2707,-2.232;.7336,-.5011,1.3189;-1.3632,-.4094,-.4477;.6518,1.3099,-.628;-1.1051,1.5049,1.5276;-.3574,.5586,.5279;-2.9446,-3.4719,-.2636;-4.0731,.9998,-.5677;2.1979,1.6985,1.4718;2.1473,2.3373,-2.1808;-.0039,3.7048,-3.2208;-1.5678,1.8693,-1.8865;-1.2017,-2.5815,3.1481;1.6025,1.3684,4.2058;-.371,-2.6836,.4378;3.8078,3.2128,-.1804;1.1845,-3.8737,2.3778;3.7269,-.044,3.0282;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43952616</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00306397</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">0.00087211</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">0.00306397</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087211</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02888921</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">0.00847906</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="W"
                                 id="a1"
                                 x3="0.276553"
                                 y3="-2.385205"
                                 z3="2.22374"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.304603"
                                 y3="-1.342376"
                                 z3="3.499567"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.263799"
                                 y3="2.10786"
                                 z3="-2.546887"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.307361"
                                 y3="0.97848"
                                 z3="-3.877034"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.749974"
                                 y3="0.904852"
                                 z3="-3.319057"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.742819"
                                 y3="1.843485"
                                 z3="-0.369491"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.744498"
                                 y3="0.450262"
                                 z3="-0.633486"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.707294"
                                 y3="-2.430567"
                                 z3="-0.910768"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.933144"
                                 y3="0.543669"
                                 z3="-1.809184"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.945758"
                                 y3="-1.353893"
                                 z3="-2.024137"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.030064"
                                 y3="0.355781"
                                 z3="2.864459"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.939914"
                                 y3="-3.29141"
                                 z3="-2.226448"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.737736"
                                 y3="-0.501987"
                                 z3="1.313319"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.3608"
                                 y3="-0.411818"
                                 z3="-0.451959"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.652381"
                                 y3="1.309257"
                                 z3="-0.630681"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.102941"
                                 y3="1.499487"
                                 z3="1.526797"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.355838"
                                 y3="0.555977"
                                 z3="0.524056"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.953492"
                                 y3="-3.45653"
                                 z3="-0.234749"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.066734"
                                 y3="1.006177"
                                 z3="-0.565522"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.189987"
                                 y3="1.705111"
                                 z3="1.474165"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.15268"
                                 y3="2.339103"
                                 z3="-2.177377"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.001272"
                                 y3="3.706705"
                                 z3="-3.21683"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.564095"
                                 y3="1.863387"
                                 z3="-1.895961"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.195248"
                                 y3="-2.606909"
                                 z3="3.135985"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.60154"
                                 y3="1.374429"
                                 z3="4.208243"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.36271"
                                 y3="-2.680556"
                                 z3="0.42847"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.810461"
                                 y3="3.213358"
                                 z3="-0.17413"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.209565"
                                 y3="-3.863192"
                                 z3="2.3604"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.717925"
                                 y3="-0.046038"
                                 z3="3.025201"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2766,-2.3852,2.2237;1.3046,-1.3424,3.4996;.2638,2.1079,-2.5469;.3074,.9785,-3.877;-3.75,.9049,-3.3191;2.7428,1.8435,-.3695;3.7445,.4503,-.6335;-1.7073,-2.4306,-.9108;-2.9331,.5437,-1.8092;-2.9458,-1.3539,-2.0241;2.0301,.3558,2.8645;-.9399,-3.2914,-2.2264;.7377,-.502,1.3133;-1.3608,-.4118,-.452;.6524,1.3093,-.6307;-1.1029,1.4995,1.5268;-.3558,.556,.5241;-2.9535,-3.4565,-.2347;-4.0667,1.0062,-.5655;2.19,1.7051,1.4742;2.1527,2.3391,-2.1774;.0013,3.7067,-3.2168;-1.5641,1.8634,-1.896;-1.1952,-2.6069,3.136;1.6015,1.3744,4.2082;-.3627,-2.6806,.4285;3.8105,3.2134,-.1741;1.2096,-3.8632,2.3604;3.7179,-.046,3.0252;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43944109</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00334326</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">0.00093779</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">0.00334326</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093779</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02853412</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">0.00841401</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="W"
                                 id="a1"
                                 x3="0.280819"
                                 y3="-2.386424"
                                 z3="2.217605"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.288744"
                                 y3="-1.333314"
                                 z3="3.500938"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.26838"
                                 y3="2.110712"
                                 z3="-2.547792"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.322724"
                                 y3="0.987398"
                                 z3="-3.882781"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.751613"
                                 y3="0.898724"
                                 z3="-3.323495"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.74287"
                                 y3="1.84735"
                                 z3="-0.36436"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.740497"
                                 y3="0.451068"
                                 z3="-0.626926"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.71559"
                                 y3="-2.434488"
                                 z3="-0.904567"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.933056"
                                 y3="0.541483"
                                 z3="-1.813637"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.950525"
                                 y3="-1.356521"
                                 z3="-2.020741"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.026062"
                                 y3="0.358447"
                                 z3="2.86453"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.968448"
                                 y3="-3.314638"
                                 z3="-2.219327"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.741751"
                                 y3="-0.5025"
                                 z3="1.308258"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.360255"
                                 y3="-0.413728"
                                 z3="-0.455886"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.652357"
                                 y3="1.309639"
                                 z3="-0.632051"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.102079"
                                 y3="1.494725"
                                 z3="1.527268"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.355454"
                                 y3="0.553891"
                                 z3="0.521507"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.964673"
                                 y3="-3.441928"
                                 z3="-0.207234"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.063346"
                                 y3="1.011188"
                                 z3="-0.569582"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.184031"
                                 y3="1.710868"
                                 z3="1.477048"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.155727"
                                 y3="2.34735"
                                 z3="-2.171184"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.004634"
                                 y3="3.711968"
                                 z3="-3.211534"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.561789"
                                 y3="1.857321"
                                 z3="-1.907834"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.189522"
                                 y3="-2.630993"
                                 z3="3.126517"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.60844"
                                 y3="1.3782"
                                 z3="4.211104"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.35701"
                                 y3="-2.677881"
                                 z3="0.42147"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.815235"
                                 y3="3.213032"
                                 z3="-0.165708"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.234223"
                                 y3="-3.851258"
                                 z3="2.351297"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.712164"
                                 y3="-0.052791"
                                 z3="3.017797"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2808,-2.3864,2.2176;1.2887,-1.3333,3.5009;.2684,2.1107,-2.5478;.3227,.9874,-3.8828;-3.7516,.8987,-3.3235;2.7429,1.8474,-.3644;3.7405,.4511,-.6269;-1.7156,-2.4345,-.9046;-2.9331,.5415,-1.8136;-2.9505,-1.3565,-2.0207;2.0261,.3584,2.8645;-.9684,-3.3146,-2.2193;.7418,-.5025,1.3083;-1.3603,-.4137,-.4559;.6524,1.3096,-.6321;-1.1021,1.4947,1.5273;-.3555,.5539,.5215;-2.9647,-3.4419,-.2072;-4.0633,1.0112,-.5696;2.184,1.7109,1.477;2.1557,2.3474,-2.1712;.0046,3.712,-3.2115;-1.5618,1.8573,-1.9078;-1.1895,-2.631,3.1265;1.6084,1.3782,4.2111;-.357,-2.6779,.4215;3.8152,3.213,-.1657;1.2342,-3.8513,2.3513;3.7122,-.0528,3.0178;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43937627</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00366614</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">0.00112806</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">0.00366614</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00112806</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01830871</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">0.00560377</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="W"
                                 id="a1"
                                 x3="0.28334"
                                 y3="-2.392675"
                                 z3="2.214046"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.282556"
                                 y3="-1.334068"
                                 z3="3.49993"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.272351"
                                 y3="2.111169"
                                 z3="-2.550746"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.334367"
                                 y3="0.985277"
                                 z3="-3.88329"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.75446"
                                 y3="0.898126"
                                 z3="-3.321651"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.745574"
                                 y3="1.854639"
                                 z3="-0.36194"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.750311"
                                 y3="0.463801"
                                 z3="-0.625629"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.723635"
                                 y3="-2.43557"
                                 z3="-0.898263"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.932899"
                                 y3="0.542286"
                                 z3="-1.813031"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.957583"
                                 y3="-1.3569"
                                 z3="-2.014456"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.021557"
                                 y3="0.358026"
                                 z3="2.861999"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.986757"
                                 y3="-3.322457"
                                 z3="-2.214204"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.744003"
                                 y3="-0.50611"
                                 z3="1.304517"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.357642"
                                 y3="-0.414548"
                                 z3="-0.458134"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.65562"
                                 y3="1.309128"
                                 z3="-0.635282"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.098973"
                                 y3="1.491792"
                                 z3="1.524364"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.35158"
                                 y3="0.552221"
                                 z3="0.517436"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.975157"
                                 y3="-3.43442"
                                 z3="-0.193374"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.059461"
                                 y3="1.016267"
                                 z3="-0.56712"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.179805"
                                 y3="1.712839"
                                 z3="1.476813"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.158053"
                                 y3="2.356306"
                                 z3="-2.168985"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.009146"
                                 y3="3.710788"
                                 z3="-3.218985"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.558519"
                                 y3="1.854106"
                                 z3="-1.914217"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.187205"
                                 y3="-2.64259"
                                 z3="3.121276"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.604008"
                                 y3="1.376467"
                                 z3="4.209802"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.356606"
                                 y3="-2.686335"
                                 z3="0.418582"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.811137"
                                 y3="3.224348"
                                 z3="-0.156416"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.246826"
                                 y3="-3.850164"
                                 z3="2.352556"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.707122"
                                 y3="-0.05485"
                                 z3="3.015103"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2833,-2.3927,2.214;1.2826,-1.3341,3.4999;.2724,2.1112,-2.5507;.3344,.9853,-3.8833;-3.7545,.8981,-3.3217;2.7456,1.8546,-.3619;3.7503,.4638,-.6256;-1.7236,-2.4356,-.8983;-2.9329,.5423,-1.813;-2.9576,-1.3569,-2.0145;2.0216,.358,2.862;-.9868,-3.3225,-2.2142;.744,-.5061,1.3045;-1.3576,-.4145,-.4581;.6556,1.3091,-.6353;-1.099,1.4918,1.5244;-.3516,.5522,.5174;-2.9752,-3.4344,-.1934;-4.0595,1.0163,-.5671;2.1798,1.7128,1.4768;2.1581,2.3563,-2.169;.0091,3.7108,-3.219;-1.5585,1.8541,-1.9142;-1.1872,-2.6426,3.1213;1.604,1.3765,4.2098;-.3566,-2.6863,.4186;3.8111,3.2243,-.1564;1.2468,-3.8502,2.3526;3.7071,-.0549,3.0151;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43943430</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00323738</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">0.00097764</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">0.00323738</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097764</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03444106</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">0.00949942</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="W"
                                 id="a1"
                                 x3="0.284289"
                                 y3="-2.400409"
                                 z3="2.215007"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.27766"
                                 y3="-1.337506"
                                 z3="3.500926"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.279651"
                                 y3="2.108891"
                                 z3="-2.554637"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.347008"
                                 y3="0.976382"
                                 z3="-3.881189"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.754256"
                                 y3="0.902251"
                                 z3="-3.320061"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.751399"
                                 y3="1.870152"
                                 z3="-0.360787"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.781574"
                                 y3="0.498242"
                                 z3="-0.62516"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.738106"
                                 y3="-2.435609"
                                 z3="-0.890316"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.930157"
                                 y3="0.544547"
                                 z3="-1.813338"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.966998"
                                 y3="-1.355489"
                                 z3="-2.008372"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.016317"
                                 y3="0.354856"
                                 z3="2.856803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.006469"
                                 y3="-3.328998"
                                 z3="-2.204624"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.747584"
                                 y3="-0.512431"
                                 z3="1.299716"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.352882"
                                 y3="-0.416143"
                                 z3="-0.463468"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.661932"
                                 y3="1.304143"
                                 z3="-0.64069"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.093968"
                                 y3="1.484726"
                                 z3="1.52211"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.345853"
                                 y3="0.547824"
                                 z3="0.512524"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.989039"
                                 y3="-3.429682"
                                 z3="-0.177235"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.051363"
                                 y3="1.024275"
                                 z3="-0.565138"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.179554"
                                 y3="1.71182"
                                 z3="1.474239"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.162874"
                                 y3="2.364818"
                                 z3="-2.169867"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.00914"
                                 y3="3.703186"
                                 z3="-3.2330"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.551841"
                                 y3="1.85252"
                                 z3="-1.920375"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.183631"
                                 y3="-2.65397"
                                 z3="3.126044"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.59919"
                                 y3="1.371371"
                                 z3="4.20634"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.370126"
                                 y3="-2.700604"
                                 z3="0.424583"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.79157"
                                 y3="3.257092"
                                 z3="-0.143249"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.249783"
                                 y3="-3.857597"
                                 z3="2.342881"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.700465"
                                 y3="-0.061757"
                                 z3="3.011031"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2843,-2.4004,2.215;1.2777,-1.3375,3.5009;.2797,2.1089,-2.5546;.347,.9764,-3.8812;-3.7543,.9023,-3.3201;2.7514,1.8702,-.3608;3.7816,.4982,-.6252;-1.7381,-2.4356,-.8903;-2.9302,.5445,-1.8133;-2.967,-1.3555,-2.0084;2.0163,.3549,2.8568;-1.0065,-3.329,-2.2046;.7476,-.5124,1.2997;-1.3529,-.4161,-.4635;.6619,1.3041,-.6407;-1.094,1.4847,1.5221;-.3459,.5478,.5125;-2.989,-3.4297,-.1772;-4.0514,1.0243,-.5651;2.1796,1.7118,1.4742;2.1629,2.3648,-2.1699;.0091,3.7032,-3.233;-1.5518,1.8525,-1.9204;-1.1836,-2.654,3.126;1.5992,1.3714,4.2063;-.3701,-2.7006,.4246;3.7916,3.2571,-.1432;1.2498,-3.8576,2.3429;3.7005,-.0618,3.011;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43949937</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00429801</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">0.00080419</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">0.00429801</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080419</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03266420</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">0.01082955</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="W"
                                 id="a1"
                                 x3="0.280324"
                                 y3="-2.393858"
                                 z3="2.216482"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.26813"
                                 y3="-1.329457"
                                 z3="3.508201"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.270465"
                                 y3="2.115864"
                                 z3="-2.549792"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.323314"
                                 y3="0.995091"
                                 z3="-3.886957"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.756117"
                                 y3="0.907986"
                                 z3="-3.314597"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.755454"
                                 y3="1.854371"
                                 z3="-0.373249"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.7692"
                                 y3="0.47194"
                                 z3="-0.646451"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.722886"
                                 y3="-2.434769"
                                 z3="-0.895689"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.930453"
                                 y3="0.541617"
                                 z3="-1.810921"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.955409"
                                 y3="-1.35702"
                                 z3="-2.016074"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.014176"
                                 y3="0.358693"
                                 z3="2.862751"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.986306"
                                 y3="-3.325572"
                                 z3="-2.208985"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.749868"
                                 y3="-0.514944"
                                 z3="1.298183"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.34944"
                                 y3="-0.419612"
                                 z3="-0.460119"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.662838"
                                 y3="1.303093"
                                 z3="-0.641615"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.090581"
                                 y3="1.484367"
                                 z3="1.522385"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.342824"
                                 y3="0.547472"
                                 z3="0.51304"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.973914"
                                 y3="-3.431268"
                                 z3="-0.185361"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.053795"
                                 y3="1.007303"
                                 z3="-0.559353"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.193276"
                                 y3="1.698669"
                                 z3="1.466286"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.158037"
                                 y3="2.359908"
                                 z3="-2.17525"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="0.000763"
                                 y3="3.717369"
                                 z3="-3.210752"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.557599"
                                 y3="1.858124"
                                 z3="-1.906409"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.194393"
                                 y3="-2.641912"
                                 z3="3.11775"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.580879"
                                 y3="1.386452"
                                 z3="4.198368"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.355675"
                                 y3="-2.695579"
                                 z3="0.419909"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.810555"
                                 y3="3.230661"
                                 z3="-0.158629"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.240947"
                                 y3="-3.853778"
                                 z3="2.353854"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.696469"
                                 y3="-0.054309"
                                 z3="3.043696"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2803,-2.3939,2.2165;1.2681,-1.3295,3.5082;.2705,2.1159,-2.5498;.3233,.9951,-3.887;-3.7561,.908,-3.3146;2.7555,1.8544,-.3732;3.7692,.4719,-.6465;-1.7229,-2.4348,-.8957;-2.9305,.5416,-1.8109;-2.9554,-1.357,-2.0161;2.0142,.3587,2.8628;-.9863,-3.3256,-2.209;.7499,-.5149,1.2982;-1.3494,-.4196,-.4601;.6628,1.3031,-.6416;-1.0906,1.4844,1.5224;-.3428,.5475,.513;-2.9739,-3.4313,-.1854;-4.0538,1.0073,-.5594;2.1933,1.6987,1.4663;2.158,2.3599,-2.1753;.0008,3.7174,-3.2108;-1.5576,1.8581,-1.9064;-1.1944,-2.6419,3.1178;1.5809,1.3865,4.1984;-.3557,-2.6956,.4199;3.8106,3.2307,-.1586;1.2409,-3.8538,2.3539;3.6965,-.0543,3.0437;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43947680</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255722</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">0.00061891</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">0.00255722</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061891</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01627885</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">0.00508852</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="W"
                                 id="a1"
                                 x3="0.280113"
                                 y3="-2.393141"
                                 z3="2.217426"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.256317"
                                 y3="-1.32124"
                                 z3="3.512746"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.26792"
                                 y3="2.121653"
                                 z3="-2.54751"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.317715"
                                 y3="1.011369"
                                 z3="-3.89343"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.749764"
                                 y3="0.907986"
                                 z3="-3.319195"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.758426"
                                 y3="1.850695"
                                 z3="-0.378294"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.77397"
                                 y3="0.47039"
                                 z3="-0.6560"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.724957"
                                 y3="-2.437154"
                                 z3="-0.893636"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.92906"
                                 y3="0.539617"
                                 z3="-1.813384"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.954209"
                                 y3="-1.358593"
                                 z3="-2.017532"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.011245"
                                 y3="0.360957"
                                 z3="2.865093"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.992917"
                                 y3="-3.333307"
                                 z3="-2.206047"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.751477"
                                 y3="-0.518416"
                                 z3="1.297468"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.349168"
                                 y3="-0.421643"
                                 z3="-0.459858"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.66494"
                                 y3="1.297048"
                                 z3="-0.644645"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.085275"
                                 y3="1.482144"
                                 z3="1.52307"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.340411"
                                 y3="0.544735"
                                 z3="0.511878"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.977696"
                                 y3="-3.428489"
                                 z3="-0.179327"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.056458"
                                 y3="1.00292"
                                 z3="-0.564795"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.199914"
                                 y3="1.69174"
                                 z3="1.462325"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.157758"
                                 y3="2.360052"
                                 z3="-2.176894"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.00006"
                                 y3="3.728649"
                                 z3="-3.195301"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.557607"
                                 y3="1.859042"
                                 z3="-1.903404"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.19425"
                                 y3="-2.650535"
                                 z3="3.116923"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.577774"
                                 y3="1.396055"
                                 z3="4.195206"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.356415"
                                 y3="-2.700509"
                                 z3="0.420968"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.812771"
                                 y3="3.227237"
                                 z3="-0.161717"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.251473"
                                 y3="-3.845864"
                                 z3="2.355412"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.691732"
                                 y3="-0.056497"
                                 z3="3.053153"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2801,-2.3931,2.2174;1.2563,-1.3212,3.5127;.2679,2.1217,-2.5475;.3177,1.0114,-3.8934;-3.7498,.908,-3.3192;2.7584,1.8507,-.3783;3.774,.4704,-.656;-1.725,-2.4372,-.8936;-2.9291,.5396,-1.8134;-2.9542,-1.3586,-2.0175;2.0112,.361,2.8651;-.9929,-3.3333,-2.206;.7515,-.5184,1.2975;-1.3492,-.4216,-.4599;.6649,1.297,-.6446;-1.0853,1.4821,1.5231;-.3404,.5447,.5119;-2.9777,-3.4285,-.1793;-4.0565,1.0029,-.5648;2.1999,1.6917,1.4623;2.1578,2.3601,-2.1769;-.0001,3.7286,-3.1953;-1.5576,1.859,-1.9034;-1.1943,-2.6505,3.1169;1.5778,1.3961,4.1952;-.3564,-2.7005,.421;3.8128,3.2272,-.1617;1.2515,-3.8459,2.3554;3.6917,-.0565,3.0532;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43948055</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00232783</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">0.00058618</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">0.00232783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058618</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03163405</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">0.00955513</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="W"
                                 id="a1"
                                 x3="0.279675"
                                 y3="-2.390859"
                                 z3="2.220631"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.236772"
                                 y3="-1.305991"
                                 z3="3.520006"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.264256"
                                 y3="2.135671"
                                 z3="-2.54335"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.317933"
                                 y3="1.043003"
                                 z3="-3.903384"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.732286"
                                 y3="0.90333"
                                 z3="-3.332924"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.760902"
                                 y3="1.8483"
                                 z3="-0.384311"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.77354"
                                 y3="0.468248"
                                 z3="-0.673864"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.731325"
                                 y3="-2.443877"
                                 z3="-0.888473"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.924871"
                                 y3="0.534078"
                                 z3="-1.820362"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.95215"
                                 y3="-1.363065"
                                 z3="-2.020104"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.009009"
                                 y3="0.363163"
                                 z3="2.866759"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.010873"
                                 y3="-3.354299"
                                 z3="-2.197708"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.757028"
                                 y3="-0.524847"
                                 z3="1.292676"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.348389"
                                 y3="-0.427122"
                                 z3="-0.461705"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.667861"
                                 y3="1.287609"
                                 z3="-0.650041"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.075971"
                                 y3="1.475998"
                                 z3="1.524398"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.336472"
                                 y3="0.538457"
                                 z3="0.509121"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.989914"
                                 y3="-3.42108"
                                 z3="-0.165899"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.062104"
                                 y3="0.995924"
                                 z3="-0.58033"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.210956"
                                 y3="1.682084"
                                 z3="1.457961"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.155598"
                                 y3="2.373839"
                                 z3="-2.17451"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.008351"
                                 y3="3.749581"
                                 z3="-3.171245"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.556239"
                                 y3="1.858345"
                                 z3="-1.900521"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.191654"
                                 y3="-2.663514"
                                 z3="3.121274"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.581699"
                                 y3="1.409127"
                                 z3="4.190785"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.361608"
                                 y3="-2.708015"
                                 z3="0.426138"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.818531"
                                 y3="3.22134"
                                 z3="-0.161158"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.268022"
                                 y3="-3.831651"
                                 z3="2.360033"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.685726"
                                 y3="-0.066881"
                                 z3="3.060807"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2797,-2.3909,2.2206;1.2368,-1.306,3.52;.2643,2.1357,-2.5434;.3179,1.043,-3.9034;-3.7323,.9033,-3.3329;2.7609,1.8483,-.3843;3.7735,.4682,-.6739;-1.7313,-2.4439,-.8885;-2.9249,.5341,-1.8204;-2.9522,-1.3631,-2.0201;2.009,.3632,2.8668;-1.0109,-3.3543,-2.1977;.757,-.5248,1.2927;-1.3484,-.4271,-.4617;.6679,1.2876,-.65;-1.076,1.476,1.5244;-.3365,.5385,.5091;-2.9899,-3.4211,-.1659;-4.0621,.9959,-.5803;2.211,1.6821,1.458;2.1556,2.3738,-2.1745;-.0084,3.7496,-3.1712;-1.5562,1.8583,-1.9005;-1.1917,-2.6635,3.1213;1.5817,1.4091,4.1908;-.3616,-2.708,.4261;3.8185,3.2213,-.1612;1.268,-3.8317,2.36;3.6857,-.0669,3.0608;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43946332</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00232094</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">0.00077721</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">0.00232094</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077721</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01465959</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">0.00505063</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="W"
                                 id="a1"
                                 x3="0.281022"
                                 y3="-2.3891"
                                 z3="2.219733"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.224091"
                                 y3="-1.29775"
                                 z3="3.524448"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.263228"
                                 y3="2.141454"
                                 z3="-2.541016"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.318715"
                                 y3="1.057663"
                                 z3="-3.908055"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.727529"
                                 y3="0.900697"
                                 z3="-3.337833"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.762567"
                                 y3="1.845791"
                                 z3="-0.386562"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.77068"
                                 y3="0.463367"
                                 z3="-0.680513"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.733817"
                                 y3="-2.44665"
                                 z3="-0.885853"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.923688"
                                 y3="0.531289"
                                 z3="-1.823492"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.951801"
                                 y3="-1.36554"
                                 z3="-2.021304"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.006013"
                                 y3="0.365916"
                                 z3="2.868523"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.021745"
                                 y3="-3.36609"
                                 z3="-2.193515"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.759946"
                                 y3="-0.528286"
                                 z3="1.289345"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.347831"
                                 y3="-0.429463"
                                 z3="-0.462815"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.669704"
                                 y3="1.283663"
                                 z3="-0.65183"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.071361"
                                 y3="1.473115"
                                 z3="1.525045"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.334396"
                                 y3="0.535781"
                                 z3="0.507682"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.994517"
                                 y3="-3.41471"
                                 z3="-0.155122"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.063345"
                                 y3="0.99319"
                                 z3="-0.585754"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.214231"
                                 y3="1.679229"
                                 z3="1.456354"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.155343"
                                 y3="2.379156"
                                 z3="-2.172721"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.011726"
                                 y3="3.758854"
                                 z3="-3.158592"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.555917"
                                 y3="1.856967"
                                 z3="-1.900438"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.189606"
                                 y3="-2.673147"
                                 z3="3.118263"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.581071"
                                 y3="1.417031"
                                 z3="4.189374"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.360247"
                                 y3="-2.707957"
                                 z3="0.425289"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.825041"
                                 y3="3.214853"
                                 z3="-0.161544"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.280421"
                                 y3="-3.822261"
                                 z3="2.357562"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.680752"
                                 y3="-0.070161"
                                 z3="3.066039"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.281,-2.3891,2.2197;1.2241,-1.2977,3.5244;.2632,2.1415,-2.541;.3187,1.0577,-3.9081;-3.7275,.9007,-3.3378;2.7626,1.8458,-.3866;3.7707,.4634,-.6805;-1.7338,-2.4466,-.8859;-2.9237,.5313,-1.8235;-2.9518,-1.3655,-2.0213;2.006,.3659,2.8685;-1.0217,-3.3661,-2.1935;.7599,-.5283,1.2893;-1.3478,-.4295,-.4628;.6697,1.2837,-.6518;-1.0714,1.4731,1.525;-.3344,.5358,.5077;-2.9945,-3.4147,-.1551;-4.0633,.9932,-.5858;2.2142,1.6792,1.4564;2.1553,2.3792,-2.1727;-.0117,3.7589,-3.1586;-1.5559,1.857,-1.9004;-1.1896,-2.6731,3.1183;1.5811,1.417,4.1894;-.3602,-2.708,.4253;3.825,3.2149,-.1615;1.2804,-3.8223,2.3576;3.6808,-.0702,3.066;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43944273</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00260274</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">0.00084411</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">0.00260274</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084411</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02493943</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">0.00876424</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="W"
                                 id="a1"
                                 x3="0.282626"
                                 y3="-2.388272"
                                 z3="2.217655"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.202568"
                                 y3="-1.28365"
                                 z3="3.527527"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.264032"
                                 y3="2.150408"
                                 z3="-2.538485"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.326677"
                                 y3="1.079246"
                                 z3="-3.915208"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.720179"
                                 y3="0.894533"
                                 z3="-3.346577"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.764987"
                                 y3="1.845994"
                                 z3="-0.387349"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.767389"
                                 y3="0.460901"
                                 z3="-0.687966"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.740581"
                                 y3="-2.45117"
                                 z3="-0.879883"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.921693"
                                 y3="0.527031"
                                 z3="-1.829118"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.952626"
                                 y3="-1.368872"
                                 z3="-2.021482"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.001318"
                                 y3="0.369089"
                                 z3="2.87002"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.046684"
                                 y3="-3.389482"
                                 z3="-2.184061"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.766209"
                                 y3="-0.532041"
                                 z3="1.28371"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.346485"
                                 y3="-0.432682"
                                 z3="-0.466509"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.672888"
                                 y3="1.27785"
                                 z3="-0.655793"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.064433"
                                 y3="1.466253"
                                 z3="1.525833"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.331003"
                                 y3="0.53063"
                                 z3="0.504141"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.005292"
                                 y3="-3.399962"
                                 z3="-0.13207"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.064312"
                                 y3="0.991516"
                                 z3="-0.595093"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.217696"
                                 y3="1.677148"
                                 z3="1.455136"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.155776"
                                 y3="2.391904"
                                 z3="-2.168089"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.018041"
                                 y3="3.771822"
                                 z3="-3.142076"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.553538"
                                 y3="1.852524"
                                 z3="-1.903592"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.184788"
                                 y3="-2.69491"
                                 z3="3.11461"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.583145"
                                 y3="1.427063"
                                 z3="4.187706"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.359025"
                                 y3="-2.710161"
                                 z3="0.423248"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.833657"
                                 y3="3.209674"
                                 z3="-0.158609"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.302403"
                                 y3="-3.806765"
                                 z3="2.353051"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.67261"
                                 y3="-0.078721"
                                 z3="3.070024"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2826,-2.3883,2.2177;1.2026,-1.2836,3.5275;.264,2.1504,-2.5385;.3267,1.0792,-3.9152;-3.7202,.8945,-3.3466;2.765,1.846,-.3873;3.7674,.4609,-.688;-1.7406,-2.4512,-.8799;-2.9217,.527,-1.8291;-2.9526,-1.3689,-2.0215;2.0013,.3691,2.87;-1.0467,-3.3895,-2.1841;.7662,-.532,1.2837;-1.3465,-.4327,-.4665;.6729,1.2778,-.6558;-1.0644,1.4663,1.5258;-.331,.5306,.5041;-3.0053,-3.4,-.1321;-4.0643,.9915,-.5951;2.2177,1.6771,1.4551;2.1558,2.3919,-2.1681;-.018,3.7718,-3.1421;-1.5535,1.8525,-1.9036;-1.1848,-2.6949,3.1146;1.5831,1.4271,4.1877;-.359,-2.7102,.4232;3.8337,3.2097,-.1586;1.3024,-3.8068,2.3531;3.6726,-.0787,3.07;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43937288</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287321</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">0.00108680</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">0.00287321</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108680</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02365891</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">0.00770348</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="W"
                                 id="a1"
                                 x3="0.285634"
                                 y3="-2.386362"
                                 z3="2.213345"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.183643"
                                 y3="-1.27199"
                                 z3="3.53089"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.265646"
                                 y3="2.15608"
                                 z3="-2.537261"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.335021"
                                 y3="1.097542"
                                 z3="-3.923394"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.717077"
                                 y3="0.888442"
                                 z3="-3.35223"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.765811"
                                 y3="1.844847"
                                 z3="-0.386719"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.762393"
                                 y3="0.455923"
                                 z3="-0.688859"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.745676"
                                 y3="-2.45512"
                                 z3="-0.874448"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.920659"
                                 y3="0.523063"
                                 z3="-1.833323"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.954589"
                                 y3="-1.373112"
                                 z3="-2.020294"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.99701"
                                 y3="0.372802"
                                 z3="2.872197"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.068882"
                                 y3="-3.410005"
                                 z3="-2.175921"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.769969"
                                 y3="-0.533838"
                                 z3="1.279515"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.346127"
                                 y3="-0.435831"
                                 z3="-0.468575"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.673686"
                                 y3="1.27465"
                                 z3="-0.657884"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.061265"
                                 y3="1.46212"
                                 z3="1.525812"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.329816"
                                 y3="0.527764"
                                 z3="0.501543"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.011475"
                                 y3="-3.387201"
                                 z3="-0.108411"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.063317"
                                 y3="0.992271"
                                 z3="-0.601235"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.21687"
                                 y3="1.67775"
                                 z3="1.455616"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.157512"
                                 y3="2.398284"
                                 z3="-2.163647"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.020775"
                                 y3="3.781708"
                                 z3="-3.126866"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.551554"
                                 y3="1.847543"
                                 z3="-1.909702"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.181169"
                                 y3="-2.712543"
                                 z3="3.104708"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.587515"
                                 y3="1.43521"
                                 z3="4.189234"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.352419"
                                 y3="-2.707844"
                                 z3="0.41744"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.841283"
                                 y3="3.202811"
                                 z3="-0.155238"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.322381"
                                 y3="-3.792806"
                                 z3="2.344564"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.665726"
                                 y3="-0.085258"
                                 z3="3.069843"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2856,-2.3864,2.2133;1.1836,-1.272,3.5309;.2656,2.1561,-2.5373;.335,1.0975,-3.9234;-3.7171,.8884,-3.3522;2.7658,1.8448,-.3867;3.7624,.4559,-.6889;-1.7457,-2.4551,-.8744;-2.9207,.5231,-1.8333;-2.9546,-1.3731,-2.0203;1.997,.3728,2.8722;-1.0689,-3.41,-2.1759;.77,-.5338,1.2795;-1.3461,-.4358,-.4686;.6737,1.2747,-.6579;-1.0613,1.4621,1.5258;-.3298,.5278,.5015;-3.0115,-3.3872,-.1084;-4.0633,.9923,-.6012;2.2169,1.6778,1.4556;2.1575,2.3983,-2.1636;-.0208,3.7817,-3.1269;-1.5516,1.8475,-1.9097;-1.1812,-2.7125,3.1047;1.5875,1.4352,4.1892;-.3524,-2.7078,.4174;3.8413,3.2028,-.1552;1.3224,-3.7928,2.3446;3.6657,-.0853,3.0698;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43929103</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00333396</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">0.00129343</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">0.00333396</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129343</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01129527</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">0.00394040</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="W"
                                 id="a1"
                                 x3="0.28344"
                                 y3="-2.388437"
                                 z3="2.215043"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.177325"
                                 y3="-1.272154"
                                 z3="3.534414"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.265357"
                                 y3="2.160559"
                                 z3="-2.536751"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.333974"
                                 y3="1.100298"
                                 z3="-3.921663"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.716542"
                                 y3="0.888593"
                                 z3="-3.348695"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.768696"
                                 y3="1.847724"
                                 z3="-0.390131"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.76634"
                                 y3="0.46109"
                                 z3="-0.699222"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.745478"
                                 y3="-2.454391"
                                 z3="-0.871889"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.919996"
                                 y3="0.522841"
                                 z3="-1.829825"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.954957"
                                 y3="-1.37389"
                                 z3="-2.018674"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.992947"
                                 y3="0.371713"
                                 z3="2.871018"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.068378"
                                 y3="-3.408144"
                                 z3="-2.17384"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.773824"
                                 y3="-0.53849"
                                 z3="1.275081"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.341938"
                                 y3="-0.436388"
                                 z3="-0.469934"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.679037"
                                 y3="1.272871"
                                 z3="-0.662991"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.053294"
                                 y3="1.458222"
                                 z3="1.522413"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.322964"
                                 y3="0.524835"
                                 z3="0.496386"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.012382"
                                 y3="-3.386924"
                                 z3="-0.108113"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.062983"
                                 y3="0.990382"
                                 z3="-0.59711"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.219848"
                                 y3="1.674799"
                                 z3="1.452136"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.157182"
                                 y3="2.407984"
                                 z3="-2.165717"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.02379"
                                 y3="3.785235"
                                 z3="-3.128303"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.550184"
                                 y3="1.847588"
                                 z3="-1.90347"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.184475"
                                 y3="-2.710341"
                                 z3="3.10608"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.576591"
                                 y3="1.436964"
                                 z3="4.183527"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.35313"
                                 y3="-2.71914"
                                 z3="0.418901"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.843538"
                                 y3="3.205887"
                                 z3="-0.156823"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.316984"
                                 y3="-3.796448"
                                 z3="2.351184"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.660709"
                                 y3="-0.085936"
                                 z3="3.077668"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2834,-2.3884,2.215;1.1773,-1.2722,3.5344;.2654,2.1606,-2.5368;.334,1.1003,-3.9217;-3.7165,.8886,-3.3487;2.7687,1.8477,-.3901;3.7663,.4611,-.6992;-1.7455,-2.4544,-.8719;-2.92,.5228,-1.8298;-2.955,-1.3739,-2.0187;1.9929,.3717,2.871;-1.0684,-3.4081,-2.1738;.7738,-.5385,1.2751;-1.3419,-.4364,-.4699;.679,1.2729,-.663;-1.0533,1.4582,1.5224;-.323,.5248,.4964;-3.0124,-3.3869,-.1081;-4.063,.9904,-.5971;2.2198,1.6748,1.4521;2.1572,2.408,-2.1657;-.0238,3.7852,-3.1283;-1.5502,1.8476,-1.9035;-1.1845,-2.7103,3.1061;1.5766,1.437,4.1835;-.3531,-2.7191,.4189;3.8435,3.2059,-.1568;1.317,-3.7964,2.3512;3.6607,-.0859,3.0777;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43936348</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00256207</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">0.00094435</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">0.00256207</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094435</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02289587</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">0.00807807</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="W"
                                 id="a1"
                                 x3="0.278354"
                                 y3="-2.391628"
                                 z3="2.220049"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.189144"
                                 y3="-1.284413"
                                 z3="3.535366"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.264286"
                                 y3="2.15848"
                                 z3="-2.537099"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.32556"
                                 y3="1.085073"
                                 z3="-3.912185"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.719374"
                                 y3="0.894484"
                                 z3="-3.339938"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.772824"
                                 y3="1.852805"
                                 z3="-0.393626"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.779905"
                                 y3="0.474016"
                                 z3="-0.707346"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.74225"
                                 y3="-2.450772"
                                 z3="-0.874055"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.919927"
                                 y3="0.526115"
                                 z3="-1.823034"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.954067"
                                 y3="-1.371434"
                                 z3="-2.019156"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.993977"
                                 y3="0.367066"
                                 z3="2.867153"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.048233"
                                 y3="-3.389973"
                                 z3="-2.177177"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.7734"
                                 y3="-0.542735"
                                 z3="1.274563"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.337757"
                                 y3="-0.43507"
                                 z3="-0.470159"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.684004"
                                 y3="1.274395"
                                 z3="-0.664885"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.050623"
                                 y3="1.457654"
                                 z3="1.518351"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.317507"
                                 y3="0.524451"
                                 z3="0.493879"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.01009"
                                 y3="-3.397303"
                                 z3="-0.12844"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.062424"
                                 y3="0.988146"
                                 z3="-0.587567"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.223555"
                                 y3="1.671043"
                                 z3="1.447758"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.15553"
                                 y3="2.410544"
                                 z3="-2.171253"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.026435"
                                 y3="3.778092"
                                 z3="-3.142451"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.550553"
                                 y3="1.851857"
                                 z3="-1.892568"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.192842"
                                 y3="-2.689974"
                                 z3="3.113603"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.563921"
                                 y3="1.430199"
                                 z3="4.176633"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.361665"
                                 y3="-2.72975"
                                 z3="0.426141"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.837571"
                                 y3="3.218631"
                                 z3="-0.159691"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.294088"
                                 y3="-3.811824"
                                 z3="2.36372"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.662926"
                                 y3="-0.081276"
                                 z3="3.084116"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2784,-2.3916,2.22;1.1891,-1.2844,3.5354;.2643,2.1585,-2.5371;.3256,1.0851,-3.9122;-3.7194,.8945,-3.3399;2.7728,1.8528,-.3936;3.7799,.474,-.7073;-1.7423,-2.4508,-.8741;-2.9199,.5261,-1.823;-2.9541,-1.3714,-2.0192;1.994,.3671,2.8672;-1.0482,-3.39,-2.1772;.7734,-.5427,1.2746;-1.3378,-.4351,-.4702;.684,1.2744,-.6649;-1.0506,1.4577,1.5184;-.3175,.5245,.4939;-3.0101,-3.3973,-.1284;-4.0624,.9881,-.5876;2.2236,1.671,1.4478;2.1555,2.4105,-2.1713;-.0264,3.7781,-3.1425;-1.5506,1.8519,-1.8926;-1.1928,-2.69,3.1136;1.5639,1.4302,4.1766;-.3617,-2.7298,.4261;3.8376,3.2186,-.1597;1.2941,-3.8118,2.3637;3.6629,-.0813,3.0841;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43944881</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277253</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">0.00064932</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">0.00277253</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064932</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01594023</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">0.00573662</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="W"
                                 id="a1"
                                 x3="0.272467"
                                 y3="-2.394535"
                                 z3="2.226327"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.189502"
                                 y3="-1.286565"
                                 z3="3.534464"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.263039"
                                 y3="2.163628"
                                 z3="-2.535561"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.327077"
                                 y3="1.085608"
                                 z3="-3.906862"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.711789"
                                 y3="0.891382"
                                 z3="-3.344325"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.775516"
                                 y3="1.862366"
                                 z3="-0.39441"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.788046"
                                 y3="0.489485"
                                 z3="-0.716203"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.744963"
                                 y3="-2.452699"
                                 z3="-0.871916"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.916545"
                                 y3="0.524965"
                                 z3="-1.824636"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.951295"
                                 y3="-1.37273"
                                 z3="-2.021187"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.996138"
                                 y3="0.361666"
                                 z3="2.860638"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.048168"
                                 y3="-3.395776"
                                 z3="-2.170513"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.775752"
                                 y3="-0.549542"
                                 z3="1.270189"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.333624"
                                 y3="-0.434963"
                                 z3="-0.475318"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.688409"
                                 y3="1.274728"
                                 z3="-0.666767"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.045467"
                                 y3="1.452555"
                                 z3="1.518076"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.312932"
                                 y3="0.521524"
                                 z3="0.490899"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.017802"
                                 y3="-3.395886"
                                 z3="-0.13034"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.06316"
                                 y3="0.985176"
                                 z3="-0.592134"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.226838"
                                 y3="1.669284"
                                 z3="1.444792"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.151941"
                                 y3="2.426485"
                                 z3="-2.168664"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.031845"
                                 y3="3.780665"
                                 z3="-3.146498"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.551105"
                                 y3="1.854426"
                                 z3="-1.888907"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.196912"
                                 y3="-2.684088"
                                 z3="3.126034"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.569083"
                                 y3="1.425009"
                                 z3="4.17085"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.373347"
                                 y3="-2.73836"
                                 z3="0.435479"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.83445"
                                 y3="3.231842"
                                 z3="-0.156153"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.282052"
                                 y3="-3.818357"
                                 z3="2.375907"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.663942"
                                 y3="-0.090392"
                                 z3="3.077441"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2725,-2.3945,2.2263;1.1895,-1.2866,3.5345;.263,2.1636,-2.5356;.3271,1.0856,-3.9069;-3.7118,.8914,-3.3443;2.7755,1.8624,-.3944;3.788,.4895,-.7162;-1.745,-2.4527,-.8719;-2.9165,.525,-1.8246;-2.9513,-1.3727,-2.0212;1.9961,.3617,2.8606;-1.0482,-3.3958,-2.1705;.7758,-.5495,1.2702;-1.3336,-.435,-.4753;.6884,1.2747,-.6668;-1.0455,1.4526,1.5181;-.3129,.5215,.4909;-3.0178,-3.3959,-.1303;-4.0632,.9852,-.5921;2.2268,1.6693,1.4448;2.1519,2.4265,-2.1687;-.0318,3.7807,-3.1465;-1.5511,1.8544,-1.8889;-1.1969,-2.6841,3.126;1.5691,1.425,4.1708;-.3733,-2.7384,.4355;3.8344,3.2318,-.1562;1.2821,-3.8184,2.3759;3.6639,-.0904,3.0774;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43950432</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315507</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">0.00069506</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">0.00315507</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069506</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00480894</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">0.00202292</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="W"
                                 id="a1"
                                 x3="0.270639"
                                 y3="-2.394377"
                                 z3="2.229125"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.189242"
                                 y3="-1.285582"
                                 z3="3.535043"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.261308"
                                 y3="2.165465"
                                 z3="-2.534114"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.323184"
                                 y3="1.088865"
                                 z3="-3.906611"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.70748"
                                 y3="0.891797"
                                 z3="-3.346598"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.776668"
                                 y3="1.862657"
                                 z3="-0.395913"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.790163"
                                 y3="0.490979"
                                 z3="-0.719897"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.744607"
                                 y3="-2.45405"
                                 z3="-0.872625"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.91469"
                                 y3="0.524285"
                                 z3="-1.825883"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.948011"
                                 y3="-1.373169"
                                 z3="-2.02441"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.997116"
                                 y3="0.360914"
                                 z3="2.859272"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.045788"
                                 y3="-3.398774"
                                 z3="-2.168924"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.775261"
                                 y3="-0.552043"
                                 z3="1.269596"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.332912"
                                 y3="-0.435499"
                                 z3="-0.476373"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.688737"
                                 y3="1.274438"
                                 z3="-0.666331"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.044574"
                                 y3="1.451943"
                                 z3="1.51902"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.312761"
                                 y3="0.520856"
                                 z3="0.491298"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.020493"
                                 y3="-3.395366"
                                 z3="-0.133899"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.063983"
                                 y3="0.981619"
                                 z3="-0.594806"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.230111"
                                 y3="1.667179"
                                 z3="1.443178"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.150198"
                                 y3="2.427495"
                                 z3="-2.168406"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.034155"
                                 y3="3.783202"
                                 z3="-3.14287"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.552248"
                                 y3="1.857095"
                                 z3="-1.885806"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.197761"
                                 y3="-2.68284"
                                 z3="3.130843"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.570908"
                                 y3="1.426161"
                                 z3="4.168188"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.377564"
                                 y3="-2.738421"
                                 z3="0.439363"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.834601"
                                 y3="3.232866"
                                 z3="-0.157616"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.279854"
                                 y3="-3.818387"
                                 z3="2.379332"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.664338"
                                 y3="-0.092407"
                                 z3="3.077525"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2706,-2.3944,2.2291;1.1892,-1.2856,3.535;.2613,2.1655,-2.5341;.3232,1.0889,-3.9066;-3.7075,.8918,-3.3466;2.7767,1.8627,-.3959;3.7902,.491,-.7199;-1.7446,-2.4541,-.8726;-2.9147,.5243,-1.8259;-2.948,-1.3732,-2.0244;1.9971,.3609,2.8593;-1.0458,-3.3988,-2.1689;.7753,-.552,1.2696;-1.3329,-.4355,-.4764;.6887,1.2744,-.6663;-1.0446,1.4519,1.519;-.3128,.5209,.4913;-3.0205,-3.3954,-.1339;-4.064,.9816,-.5948;2.2301,1.6672,1.4432;2.1502,2.4275,-2.1684;-.0342,3.7832,-3.1429;-1.5522,1.8571,-1.8858;-1.1978,-2.6828,3.1308;1.5709,1.4262,4.1682;-.3776,-2.7384,.4394;3.8346,3.2329,-.1576;1.2799,-3.8184,2.3793;3.6643,-.0924,3.0775;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43952329</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276973</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">0.00059487</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">0.00276973</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059487</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01187257</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">0.00413955</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="W"
                                 id="a1"
                                 x3="0.268085"
                                 y3="-2.393209"
                                 z3="2.232404"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.188836"
                                 y3="-1.283072"
                                 z3="3.535455"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.256968"
                                 y3="2.16746"
                                 z3="-2.532289"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.311311"
                                 y3="1.095048"
                                 z3="-3.908345"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.701743"
                                 y3="0.894634"
                                 z3="-3.346746"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.777692"
                                 y3="1.857474"
                                 z3="-0.399985"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.787779"
                                 y3="0.483217"
                                 z3="-0.723868"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.73911"
                                 y3="-2.454367"
                                 z3="-0.876309"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.911431"
                                 y3="0.523713"
                                 z3="-1.825607"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.93834"
                                 y3="-1.373497"
                                 z3="-2.033137"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.997964"
                                 y3="0.361497"
                                 z3="2.85893"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.036223"
                                 y3="-3.402805"
                                 z3="-2.167878"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.770916"
                                 y3="-0.553609"
                                 z3="1.271362"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.332645"
                                 y3="-0.434564"
                                 z3="-0.475771"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.687127"
                                 y3="1.276483"
                                 z3="-0.663244"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.045626"
                                 y3="1.453028"
                                 z3="1.520156"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.314752"
                                 y3="0.521642"
                                 z3="0.492098"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.018894"
                                 y3="-3.392599"
                                 z3="-0.140388"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.065108"
                                 y3="0.972224"
                                 z3="-0.595575"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.235076"
                                 y3="1.664171"
                                 z3="1.440325"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.146851"
                                 y3="2.42161"
                                 z3="-2.169891"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.036611"
                                 y3="3.787703"
                                 z3="-3.134592"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.555267"
                                 y3="1.863886"
                                 z3="-1.876943"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.200093"
                                 y3="-2.681538"
                                 z3="3.134748"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.570177"
                                 y3="1.430433"
                                 z3="4.164137"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.378911"
                                 y3="-2.735972"
                                 z3="0.441811"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.839212"
                                 y3="3.225417"
                                 z3="-0.164567"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.277104"
                                 y3="-3.817735"
                                 z3="2.381829"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.664956"
                                 y3="-0.089773"
                                 z3="3.08258"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2681,-2.3932,2.2324;1.1888,-1.2831,3.5355;.257,2.1675,-2.5323;.3113,1.095,-3.9083;-3.7017,.8946,-3.3467;2.7777,1.8575,-.4;3.7878,.4832,-.7239;-1.7391,-2.4544,-.8763;-2.9114,.5237,-1.8256;-2.9383,-1.3735,-2.0331;1.998,.3615,2.8589;-1.0362,-3.4028,-2.1679;.7709,-.5536,1.2714;-1.3326,-.4346,-.4758;.6871,1.2765,-.6632;-1.0456,1.453,1.5202;-.3148,.5216,.4921;-3.0189,-3.3926,-.1404;-4.0651,.9722,-.5956;2.2351,1.6642,1.4403;2.1469,2.4216,-2.1699;-.0366,3.7877,-3.1346;-1.5553,1.8639,-1.8769;-1.2001,-2.6815,3.1347;1.5702,1.4304,4.1641;-.3789,-2.736,.4418;3.8392,3.2254,-.1646;1.2771,-3.8177,2.3818;3.665,-.0898,3.0826;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43952425</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214460</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">0.00050962</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">0.00214460</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050962</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00820006</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">0.00291901</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="W"
                                 id="a1"
                                 x3="0.26954"
                                 y3="-2.392195"
                                 z3="2.231939"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.188824"
                                 y3="-1.282057"
                                 z3="3.536219"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.256128"
                                 y3="2.166036"
                                 z3="-2.53176"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.304439"
                                 y3="1.092566"
                                 z3="-3.907242"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.701375"
                                 y3="0.89851"
                                 z3="-3.343838"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.777452"
                                 y3="1.853403"
                                 z3="-0.400731"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.784413"
                                 y3="0.475893"
                                 z3="-0.720713"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.737299"
                                 y3="-2.453633"
                                 z3="-0.879399"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.910312"
                                 y3="0.52499"
                                 z3="-1.823615"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.93388"
                                 y3="-1.372017"
                                 z3="-2.038356"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.996718"
                                 y3="0.363925"
                                 z3="2.860128"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.032217"
                                 y3="-3.402884"
                                 z3="-2.169269"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.768445"
                                 y3="-0.552578"
                                 z3="1.272531"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.333217"
                                 y3="-0.434037"
                                 z3="-0.475112"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.685442"
                                 y3="1.278844"
                                 z3="-0.660876"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.047837"
                                 y3="1.452725"
                                 z3="1.520892"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.316523"
                                 y3="0.522124"
                                 z3="0.492545"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.017952"
                                 y3="-3.391476"
                                 z3="-0.144564"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.064944"
                                 y3="0.968149"
                                 z3="-0.592509"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.235338"
                                 y3="1.666475"
                                 z3="1.440519"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.147013"
                                 y3="2.41341"
                                 z3="-2.172635"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.033212"
                                 y3="3.786785"
                                 z3="-3.134433"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.555977"
                                 y3="1.867605"
                                 z3="-1.870669"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.197518"
                                 y3="-2.685301"
                                 z3="3.134512"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.565629"
                                 y3="1.433514"
                                 z3="4.163526"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.379944"
                                 y3="-2.732108"
                                 z3="0.441404"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.842317"
                                 y3="3.219507"
                                 z3="-0.169523"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.281536"
                                 y3="-3.815165"
                                 z3="2.37586"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.664275"
                                 y3="-0.08411"
                                 z3="3.085869"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2695,-2.3922,2.2319;1.1888,-1.2821,3.5362;.2561,2.166,-2.5318;.3044,1.0926,-3.9072;-3.7014,.8985,-3.3438;2.7775,1.8534,-.4007;3.7844,.4759,-.7207;-1.7373,-2.4536,-.8794;-2.9103,.525,-1.8236;-2.9339,-1.372,-2.0384;1.9967,.3639,2.8601;-1.0322,-3.4029,-2.1693;.7684,-.5526,1.2725;-1.3332,-.434,-.4751;.6854,1.2788,-.6609;-1.0478,1.4527,1.5209;-.3165,.5221,.4925;-3.018,-3.3915,-.1446;-4.0649,.9681,-.5925;2.2353,1.6665,1.4405;2.147,2.4134,-2.1726;-.0332,3.7868,-3.1344;-1.556,1.8676,-1.8707;-1.1975,-2.6853,3.1345;1.5656,1.4335,4.1635;-.3799,-2.7321,.4414;3.8423,3.2195,-.1695;1.2815,-3.8152,2.3759;3.6643,-.0841,3.0859;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43951176</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00163415</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">0.00051106</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">0.00163415</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051106</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02336046</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">0.00614283</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="W"
                                 id="a1"
                                 x3="0.274271"
                                 y3="-2.391469"
                                 z3="2.228101"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.177575"
                                 y3="-1.272192"
                                 z3="3.535228"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.25675"
                                 y3="2.166286"
                                 z3="-2.530791"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.300826"
                                 y3="1.093008"
                                 z3="-3.90658"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.69653"
                                 y3="0.902677"
                                 z3="-3.344574"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.77716"
                                 y3="1.849861"
                                 z3="-0.399909"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.780588"
                                 y3="0.468539"
                                 z3="-0.714659"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.741479"
                                 y3="-2.45438"
                                 z3="-0.880069"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.906977"
                                 y3="0.526509"
                                 z3="-1.824067"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.929014"
                                 y3="-1.369083"
                                 z3="-2.044136"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.992191"
                                 y3="0.36909"
                                 z3="2.861569"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.045931"
                                 y3="-3.416596"
                                 z3="-2.165745"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.772271"
                                 y3="-0.552816"
                                 z3="1.267966"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.332712"
                                 y3="-0.433624"
                                 z3="-0.478082"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.683406"
                                 y3="1.281922"
                                 z3="-0.658403"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.047641"
                                 y3="1.443961"
                                 z3="1.526625"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.317437"
                                 y3="0.51931"
                                 z3="0.492166"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.026954"
                                 y3="-3.379189"
                                 z3="-0.137727"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.06398"
                                 y3="0.963852"
                                 z3="-0.59308"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.234191"
                                 y3="1.670515"
                                 z3="1.44154"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.148858"
                                 y3="2.406273"
                                 z3="-2.173908"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.028537"
                                 y3="3.787745"
                                 z3="-3.133236"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.555022"
                                 y3="1.872165"
                                 z3="-1.866049"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.186331"
                                 y3="-2.706934"
                                 z3="3.133961"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.560405"
                                 y3="1.440864"
                                 z3="4.162896"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.38347"
                                 y3="-2.730764"
                                 z3="0.439337"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.845336"
                                 y3="3.213907"
                                 z3="-0.171903"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.304896"
                                 y3="-3.801519"
                                 z3="2.363608"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.658591"
                                 y3="-0.081019"
                                 z3="3.090621"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2743,-2.3915,2.2281;1.1776,-1.2722,3.5352;.2567,2.1663,-2.5308;.3008,1.093,-3.9066;-3.6965,.9027,-3.3446;2.7772,1.8499,-.3999;3.7806,.4685,-.7147;-1.7415,-2.4544,-.8801;-2.907,.5265,-1.8241;-2.929,-1.3691,-2.0441;1.9922,.3691,2.8616;-1.0459,-3.4166,-2.1657;.7723,-.5528,1.268;-1.3327,-.4336,-.4781;.6834,1.2819,-.6584;-1.0476,1.444,1.5266;-.3174,.5193,.4922;-3.027,-3.3792,-.1377;-4.064,.9639,-.5931;2.2342,1.6705,1.4415;2.1489,2.4063,-2.1739;-.0285,3.7877,-3.1332;-1.555,1.8722,-1.866;-1.1863,-2.7069,3.134;1.5604,1.4409,4.1629;-.3835,-2.7308,.4393;3.8453,3.2139,-.1719;1.3049,-3.8015,2.3636;3.6586,-.081,3.0906;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43946899</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220832</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">0.00071914</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">0.00220832</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071914</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01842902</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">0.00628665</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="W"
                                 id="a1"
                                 x3="0.275638"
                                 y3="-2.390936"
                                 z3="2.227101"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.161396"
                                 y3="-1.260467"
                                 z3="3.535509"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.2567"
                                 y3="2.171572"
                                 z3="-2.528459"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.301218"
                                 y3="1.09868"
                                 z3="-3.90459"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.688324"
                                 y3="0.902267"
                                 z3="-3.349028"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.777965"
                                 y3="1.851503"
                                 z3="-0.399968"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.77737"
                                 y3="0.467809"
                                 z3="-0.716939"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.747731"
                                 y3="-2.457273"
                                 z3="-0.878137"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.902801"
                                 y3="0.52544"
                                 z3="-1.826465"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.924185"
                                 y3="-1.369281"
                                 z3="-2.049445"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.988537"
                                 y3="0.371862"
                                 z3="2.86069"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.063028"
                                 y3="-3.435025"
                                 z3="-2.158041"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.780308"
                                 y3="-0.556167"
                                 z3="1.259421"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.329839"
                                 y3="-0.434808"
                                 z3="-0.483744"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.68405"
                                 y3="1.284237"
                                 z3="-0.658051"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.043349"
                                 y3="1.43076"
                                 z3="1.532947"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.31467"
                                 y3="0.514287"
                                 z3="0.489965"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.038402"
                                 y3="-3.366848"
                                 z3="-0.126553"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.063796"
                                 y3="0.959037"
                                 z3="-0.597825"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.235593"
                                 y3="1.672553"
                                 z3="1.441275"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.149299"
                                 y3="2.412908"
                                 z3="-2.172506"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.028443"
                                 y3="3.793283"
                                 z3="-3.130436"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.554168"
                                 y3="1.874892"
                                 z3="-1.862432"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.179544"
                                 y3="-2.724235"
                                 z3="3.135743"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.560734"
                                 y3="1.446903"
                                 z3="4.160731"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.389292"
                                 y3="-2.732811"
                                 z3="0.440514"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.849775"
                                 y3="3.212557"
                                 z3="-0.170942"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.321963"
                                 y3="-3.789302"
                                 z3="2.358725"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.65233"
                                 y3="-0.086497"
                                 z3="3.091641"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2756,-2.3909,2.2271;1.1614,-1.2605,3.5355;.2567,2.1716,-2.5285;.3012,1.0987,-3.9046;-3.6883,.9023,-3.349;2.778,1.8515,-.4;3.7774,.4678,-.7169;-1.7477,-2.4573,-.8781;-2.9028,.5254,-1.8265;-2.9242,-1.3693,-2.0494;1.9885,.3719,2.8607;-1.063,-3.435,-2.158;.7803,-.5562,1.2594;-1.3298,-.4348,-.4837;.6841,1.2842,-.6581;-1.0433,1.4308,1.5329;-.3147,.5143,.49;-3.0384,-3.3668,-.1266;-4.0638,.959,-.5978;2.2356,1.6726,1.4413;2.1493,2.4129,-2.1725;-.0284,3.7933,-3.1304;-1.5542,1.8749,-1.8624;-1.1795,-2.7242,3.1357;1.5607,1.4469,4.1607;-.3893,-2.7328,.4405;3.8498,3.2126,-.1709;1.322,-3.7893,2.3587;3.6523,-.0865,3.0916;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43944548</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00307877</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">0.00093780</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">0.00307877</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093780</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02169644</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">0.00726647</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="W"
                                 id="a1"
                                 x3="0.277993"
                                 y3="-2.390363"
                                 z3="2.224876"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.142834"
                                 y3="-1.24711"
                                 z3="3.535284"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.257337"
                                 y3="2.176404"
                                 z3="-2.526204"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.302518"
                                 y3="1.105531"
                                 z3="-3.903924"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.680377"
                                 y3="0.901782"
                                 z3="-3.35391"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.778942"
                                 y3="1.852813"
                                 z3="-0.399409"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.774804"
                                 y3="0.466818"
                                 z3="-0.71732"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.755109"
                                 y3="-2.460469"
                                 z3="-0.875544"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.898593"
                                 y3="0.524289"
                                 z3="-1.82948"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.919974"
                                 y3="-1.369545"
                                 z3="-2.054456"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.984012"
                                 y3="0.375427"
                                 z3="2.860222"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.084173"
                                 y3="-3.456046"
                                 z3="-2.149162"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.788817"
                                 y3="-0.559564"
                                 z3="1.25059"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.32711"
                                 y3="-0.436295"
                                 z3="-0.48969"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.684435"
                                 y3="1.28616"
                                 z3="-0.657666"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.039168"
                                 y3="1.416992"
                                 z3="1.539517"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.312184"
                                 y3="0.508904"
                                 z3="0.487848"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.051222"
                                 y3="-3.351863"
                                 z3="-0.112225"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.06301"
                                 y3="0.954904"
                                 z3="-0.602979"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.236311"
                                 y3="1.675039"
                                 z3="1.441341"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.150447"
                                 y3="2.417927"
                                 z3="-2.170736"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.027732"
                                 y3="3.799027"
                                 z3="-3.125818"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.55296"
                                 y3="1.877084"
                                 z3="-1.860292"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.170772"
                                 y3="-2.745794"
                                 z3="3.135877"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.561076"
                                 y3="1.45411"
                                 z3="4.158953"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.39444"
                                 y3="-2.734112"
                                 z3="0.440564"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.854092"
                                 y3="3.211104"
                                 z3="-0.169528"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.343659"
                                 y3="-3.77408"
                                 z3="2.351044"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.644848"
                                 y3="-0.092172"
                                 z3="3.092928"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.278,-2.3904,2.2249;1.1428,-1.2471,3.5353;.2573,2.1764,-2.5262;.3025,1.1055,-3.9039;-3.6804,.9018,-3.3539;2.7789,1.8528,-.3994;3.7748,.4668,-.7173;-1.7551,-2.4605,-.8755;-2.8986,.5243,-1.8295;-2.92,-1.3695,-2.0545;1.984,.3754,2.8602;-1.0842,-3.456,-2.1492;.7888,-.5596,1.2506;-1.3271,-.4363,-.4897;.6844,1.2862,-.6577;-1.0392,1.417,1.5395;-.3122,.5089,.4878;-3.0512,-3.3519,-.1122;-4.063,.9549,-.603;2.2363,1.675,1.4413;2.1504,2.4179,-2.1707;-.0277,3.799,-3.1258;-1.553,1.8771,-1.8603;-1.1708,-2.7458,3.1359;1.5611,1.4541,4.159;-.3944,-2.7341,.4406;3.8541,3.2111,-.1695;1.3437,-3.7741,2.351;3.6448,-.0922,3.0929;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43940375</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395647</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">0.00120412</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">0.00395647</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120412</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02441560</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">0.00765573</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="W"
                                 id="a1"
                                 x3="0.281401"
                                 y3="-2.389665"
                                 z3="2.221462"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.123577"
                                 y3="-1.234024"
                                 z3="3.535443"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.258741"
                                 y3="2.180456"
                                 z3="-2.524305"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.305605"
                                 y3="1.114085"
                                 z3="-3.905472"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.67424"
                                 y3="0.900839"
                                 z3="-3.358842"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.78029"
                                 y3="1.853481"
                                 z3="-0.398356"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.773293"
                                 y3="0.465499"
                                 z3="-0.716396"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.762969"
                                 y3="-2.463764"
                                 z3="-0.872007"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.895243"
                                 y3="0.522807"
                                 z3="-1.833084"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.917766"
                                 y3="-1.370528"
                                 z3="-2.05829"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.978863"
                                 y3="0.379513"
                                 z3="2.860535"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.107326"
                                 y3="-3.477433"
                                 z3="-2.139521"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.796583"
                                 y3="-0.562998"
                                 z3="1.242938"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.325072"
                                 y3="-0.438427"
                                 z3="-0.494862"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.684845"
                                 y3="1.286305"
                                 z3="-0.657911"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.035067"
                                 y3="1.405362"
                                 z3="1.544734"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.310032"
                                 y3="0.503785"
                                 z3="0.485942"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.063962"
                                 y3="-3.335722"
                                 z3="-0.095238"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.061665"
                                 y3="0.952407"
                                 z3="-0.608154"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.236366"
                                 y3="1.677239"
                                 z3="1.441535"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.152076"
                                 y3="2.421656"
                                 z3="-2.168205"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.027058"
                                 y3="3.804831"
                                 z3="-3.118779"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.551479"
                                 y3="1.87767"
                                 z3="-1.860776"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.160992"
                                 y3="-2.769309"
                                 z3="3.133318"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.56104"
                                 y3="1.462016"
                                 z3="4.157846"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.397747"
                                 y3="-2.733841"
                                 z3="0.439319"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.858509"
                                 y3="3.209183"
                                 z3="-0.167497"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.368075"
                                 y3="-3.757201"
                                 z3="2.340328"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.636654"
                                 y3="-0.097323"
                                 z3="3.094993"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2814,-2.3897,2.2215;1.1236,-1.234,3.5354;.2587,2.1805,-2.5243;.3056,1.1141,-3.9055;-3.6742,.9008,-3.3588;2.7803,1.8535,-.3984;3.7733,.4655,-.7164;-1.763,-2.4638,-.872;-2.8952,.5228,-1.8331;-2.9178,-1.3705,-2.0583;1.9789,.3795,2.8605;-1.1073,-3.4774,-2.1395;.7966,-.563,1.2429;-1.3251,-.4384,-.4949;.6848,1.2863,-.6579;-1.0351,1.4054,1.5447;-.31,.5038,.4859;-3.064,-3.3357,-.0952;-4.0617,.9524,-.6082;2.2364,1.6772,1.4415;2.1521,2.4217,-2.1682;-.0271,3.8048,-3.1188;-1.5515,1.8777,-1.8608;-1.161,-2.7693,3.1333;1.561,1.462,4.1578;-.3977,-2.7338,.4393;3.8585,3.2092,-.1675;1.3681,-3.7572,2.3403;3.6367,-.0973,3.095;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43936515</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00447868</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">0.00138026</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">0.00447868</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138026</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10758195</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">0.01645862</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="W"
                                 id="a1"
                                 x3="0.286922"
                                 y3="-2.376076"
                                 z3="2.211817"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.113973"
                                 y3="-1.213752"
                                 z3="3.527797"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.255684"
                                 y3="2.180601"
                                 z3="-2.522369"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.297307"
                                 y3="1.113658"
                                 z3="-3.90319"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.678587"
                                 y3="0.899632"
                                 z3="-3.346195"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.785275"
                                 y3="1.857488"
                                 z3="-0.406095"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.777096"
                                 y3="0.469095"
                                 z3="-0.725816"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.753847"
                                 y3="-2.468247"
                                 z3="-0.874137"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.8951"
                                 y3="0.51973"
                                 z3="-1.823253"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.915146"
                                 y3="-1.375127"
                                 z3="-2.054089"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.978196"
                                 y3="0.402054"
                                 z3="2.852331"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.097244"
                                 y3="-3.475889"
                                 z3="-2.145907"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.806037"
                                 y3="-0.568637"
                                 z3="1.237826"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.321712"
                                 y3="-0.441846"
                                 z3="-0.488737"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.685061"
                                 y3="1.287893"
                                 z3="-0.655686"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.027897"
                                 y3="1.403646"
                                 z3="1.557196"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.307075"
                                 y3="0.50286"
                                 z3="0.494791"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.050534"
                                 y3="-3.34639"
                                 z3="-0.096984"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.059045"
                                 y3="0.945743"
                                 z3="-0.594796"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.239333"
                                 y3="1.688619"
                                 z3="1.429512"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.150722"
                                 y3="2.422252"
                                 z3="-2.174504"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.033222"
                                 y3="3.804823"
                                 z3="-3.115656"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.553904"
                                 y3="1.877932"
                                 z3="-1.853953"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.166477"
                                 y3="-2.743483"
                                 z3="3.111073"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.557826"
                                 y3="1.492392"
                                 z3="4.142271"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.382143"
                                 y3="-2.731096"
                                 z3="0.431719"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.864954"
                                 y3="3.213084"
                                 z3="-0.181373"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.365268"
                                 y3="-3.749154"
                                 z3="2.343441"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.583582"
                                 y3="-0.204905"
                                 z3="3.143667"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2869,-2.3761,2.2118;1.114,-1.2138,3.5278;.2557,2.1806,-2.5224;.2973,1.1137,-3.9032;-3.6786,.8996,-3.3462;2.7853,1.8575,-.4061;3.7771,.4691,-.7258;-1.7538,-2.4682,-.8741;-2.8951,.5197,-1.8233;-2.9151,-1.3751,-2.0541;1.9782,.4021,2.8523;-1.0972,-3.4759,-2.1459;.806,-.5686,1.2378;-1.3217,-.4418,-.4887;.6851,1.2879,-.6557;-1.0279,1.4036,1.5572;-.3071,.5029,.4948;-3.0505,-3.3464,-.097;-4.059,.9457,-.5948;2.2393,1.6886,1.4295;2.1507,2.4223,-2.1745;-.0332,3.8048,-3.1157;-1.5539,1.8779,-1.854;-1.1665,-2.7435,3.1111;1.5578,1.4924,4.1423;-.3821,-2.7311,.4317;3.865,3.2131,-.1814;1.3653,-3.7492,2.3434;3.5836,-.2049,3.1437;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43793410</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01529104</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">0.00349507</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">0.01529104</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349507</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05365556</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">0.00718823</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="W"
                                 id="a1"
                                 x3="0.285071"
                                 y3="-2.381146"
                                 z3="2.214772"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.111487"
                                 y3="-1.222782"
                                 z3="3.534854"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.256229"
                                 y3="2.179909"
                                 z3="-2.522229"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.297876"
                                 y3="1.113961"
                                 z3="-3.903757"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.679569"
                                 y3="0.901273"
                                 z3="-3.349254"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.785488"
                                 y3="1.853437"
                                 z3="-0.404867"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.776319"
                                 y3="0.46455"
                                 z3="-0.724956"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.756688"
                                 y3="-2.466359"
                                 z3="-0.874428"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.896136"
                                 y3="0.521569"
                                 z3="-1.826357"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.917118"
                                 y3="-1.373416"
                                 z3="-2.056025"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.97592"
                                 y3="0.393651"
                                 z3="2.85661"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.0999"
                                 y3="-3.474507"
                                 z3="-2.14563"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.803563"
                                 y3="-0.567834"
                                 z3="1.236261"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.323149"
                                 y3="-0.440385"
                                 z3="-0.491196"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.685312"
                                 y3="1.287055"
                                 z3="-0.65649"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.027344"
                                 y3="1.404737"
                                 z3="1.553912"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.307197"
                                 y3="0.50382"
                                 z3="0.491284"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.054354"
                                 y3="-3.343769"
                                 z3="-0.097922"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.059756"
                                 y3="0.94857"
                                 z3="-0.598017"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.238481"
                                 y3="1.681332"
                                 z3="1.433862"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.151297"
                                 y3="2.419955"
                                 z3="-2.172328"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.032807"
                                 y3="3.804281"
                                 z3="-3.115029"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.553472"
                                 y3="1.877837"
                                 z3="-1.856029"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.166233"
                                 y3="-2.754204"
                                 z3="3.115929"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.556369"
                                 y3="1.481096"
                                 z3="4.149137"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.386467"
                                 y3="-2.730667"
                                 z3="0.432691"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.866752"
                                 y3="3.20715"
                                 z3="-0.177954"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.368882"
                                 y3="-3.750963"
                                 z3="2.342237"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.606443"
                                 y3="-0.151249"
                                 z3="3.13162"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2851,-2.3811,2.2148;1.1115,-1.2228,3.5349;.2562,2.1799,-2.5222;.2979,1.114,-3.9038;-3.6796,.9013,-3.3493;2.7855,1.8534,-.4049;3.7763,.4646,-.725;-1.7567,-2.4664,-.8744;-2.8961,.5216,-1.8264;-2.9171,-1.3734,-2.056;1.9759,.3937,2.8566;-1.0999,-3.4745,-2.1456;.8036,-.5678,1.2363;-1.3231,-.4404,-.4912;.6853,1.2871,-.6565;-1.0273,1.4047,1.5539;-.3072,.5038,.4913;-3.0544,-3.3438,-.0979;-4.0598,.9486,-.598;2.2385,1.6813,1.4339;2.1513,2.42,-2.1723;-.0328,3.8043,-3.115;-1.5535,1.8778,-1.856;-1.1662,-2.7542,3.1159;1.5564,1.4811,4.1491;-.3865,-2.7307,.4327;3.8668,3.2071,-.178;1.3689,-3.751,2.3422;3.6064,-.1512,3.1316;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43902335</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00857007</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">0.00185105</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">0.00857007</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185105</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06353777</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">0.01400654</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="W"
                                 id="a1"
                                 x3="0.26707"
                                 y3="-2.400997"
                                 z3="2.223427"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.085004"
                                 y3="-1.219748"
                                 z3="3.522079"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.257083"
                                 y3="2.190587"
                                 z3="-2.518996"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.301156"
                                 y3="1.129939"
                                 z3="-3.904915"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.67542"
                                 y3="0.90223"
                                 z3="-3.341332"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.789574"
                                 y3="1.856156"
                                 z3="-0.410775"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.781971"
                                 y3="0.47071"
                                 z3="-0.74046"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.755117"
                                 y3="-2.471745"
                                 z3="-0.871245"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.88877"
                                 y3="0.522472"
                                 z3="-1.819925"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.910882"
                                 y3="-1.365585"
                                 z3="-2.044072"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.954641"
                                 y3="0.390011"
                                 z3="2.850355"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.10864"
                                 y3="-3.483534"
                                 z3="-2.145033"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.802485"
                                 y3="-0.600161"
                                 z3="1.233847"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.308906"
                                 y3="-0.4389"
                                 z3="-0.491374"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.694687"
                                 y3="1.285515"
                                 z3="-0.661355"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.990279"
                                 y3="1.400158"
                                 z3="1.559152"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.284752"
                                 y3="0.498519"
                                 z3="0.487496"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.051774"
                                 y3="-3.344898"
                                 z3="-0.088835"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.048199"
                                 y3="0.948595"
                                 z3="-0.587086"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.236092"
                                 y3="1.670473"
                                 z3="1.426632"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.152916"
                                 y3="2.435803"
                                 z3="-2.171711"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.032669"
                                 y3="3.816829"
                                 z3="-3.106977"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.548112"
                                 y3="1.879581"
                                 z3="-1.850817"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.18294"
                                 y3="-2.779639"
                                 z3="3.123946"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.529305"
                                 y3="1.494501"
                                 z3="4.126266"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.389213"
                                 y3="-2.752919"
                                 z3="0.431995"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.868986"
                                 y3="3.209802"
                                 z3="-0.175933"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.350368"
                                 y3="-3.769141"
                                 z3="2.365183"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.609634"
                                 y3="-0.087711"
                                 z3="3.101162"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2671,-2.401,2.2234;1.085,-1.2197,3.5221;.2571,2.1906,-2.519;.3012,1.1299,-3.9049;-3.6754,.9022,-3.3413;2.7896,1.8562,-.4108;3.782,.4707,-.7405;-1.7551,-2.4717,-.8712;-2.8888,.5225,-1.8199;-2.9109,-1.3656,-2.0441;1.9546,.39,2.8504;-1.1086,-3.4835,-2.145;.8025,-.6002,1.2338;-1.3089,-.4389,-.4914;.6947,1.2855,-.6614;-.9903,1.4002,1.5592;-.2848,.4985,.4875;-3.0518,-3.3449,-.0888;-4.0482,.9486,-.5871;2.2361,1.6705,1.4266;2.1529,2.4358,-2.1717;-.0327,3.8168,-3.107;-1.5481,1.8796,-1.8508;-1.1829,-2.7796,3.1239;1.5293,1.4945,4.1263;-.3892,-2.7529,.432;3.869,3.2098,-.1759;1.3504,-3.7691,2.3652;3.6096,-.0877,3.1012;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43896329</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01248031</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">0.00262198</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">0.01248031</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00262198</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04427080</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">0.01275103</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="W"
                                 id="a1"
                                 x3="0.271005"
                                 y3="-2.392723"
                                 z3="2.224808"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.09778"
                                 y3="-1.236007"
                                 z3="3.547467"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.25823"
                                 y3="2.184635"
                                 z3="-2.519052"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.305964"
                                 y3="1.122915"
                                 z3="-3.903578"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.673794"
                                 y3="0.899586"
                                 z3="-3.359285"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.787847"
                                 y3="1.854678"
                                 z3="-0.403554"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.780966"
                                 y3="0.469882"
                                 z3="-0.732103"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.768128"
                                 y3="-2.468441"
                                 z3="-0.870745"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.894546"
                                 y3="0.521599"
                                 z3="-1.833703"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.921415"
                                 y3="-1.373871"
                                 z3="-2.057763"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.969151"
                                 y3="0.375509"
                                 z3="2.863371"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.112333"
                                 y3="-3.482861"
                                 z3="-2.137379"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.807208"
                                 y3="-0.576229"
                                 z3="1.234462"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.321452"
                                 y3="-0.442536"
                                 z3="-0.497184"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.690848"
                                 y3="1.283554"
                                 z3="-0.66144"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.011908"
                                 y3="1.394847"
                                 z3="1.552193"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.296316"
                                 y3="0.497972"
                                 z3="0.482065"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.071265"
                                 y3="-3.338764"
                                 z3="-0.095138"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.057957"
                                 y3="0.956923"
                                 z3="-0.608005"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.244269"
                                 y3="1.663486"
                                 z3="1.44088"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.152726"
                                 y3="2.432802"
                                 z3="-2.164761"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.036419"
                                 y3="3.809876"
                                 z3="-3.107331"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.549424"
                                 y3="1.873955"
                                 z3="-1.861255"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.174974"
                                 y3="-2.781488"
                                 z3="3.127379"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.557892"
                                 y3="1.463755"
                                 z3="4.157525"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.404468"
                                 y3="-2.736061"
                                 z3="0.440388"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.867298"
                                 y3="3.207685"
                                 z3="-0.165739"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.364471"
                                 y3="-3.754337"
                                 z3="2.347985"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.644045"
                                 y3="-0.043441"
                                 z3="3.080191"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.271,-2.3927,2.2248;1.0978,-1.236,3.5475;.2582,2.1846,-2.5191;.306,1.1229,-3.9036;-3.6738,.8996,-3.3593;2.7878,1.8547,-.4036;3.781,.4699,-.7321;-1.7681,-2.4684,-.8707;-2.8945,.5216,-1.8337;-2.9214,-1.3739,-2.0578;1.9692,.3755,2.8634;-1.1123,-3.4829,-2.1374;.8072,-.5762,1.2345;-1.3215,-.4425,-.4972;.6908,1.2836,-.6614;-1.0119,1.3948,1.5522;-.2963,.498,.4821;-3.0713,-3.3388,-.0951;-4.058,.9569,-.608;2.2443,1.6635,1.4409;2.1527,2.4328,-2.1648;-.0364,3.8099,-3.1073;-1.5494,1.874,-1.8613;-1.175,-2.7815,3.1274;1.5579,1.4638,4.1575;-.4045,-2.7361,.4404;3.8673,3.2077,-.1657;1.3645,-3.7543,2.348;3.644,-.0434,3.0802;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43902009</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00920332</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">0.00208155</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">0.00920332</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208155</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10384246</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">0.01375928</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="W"
                                 id="a1"
                                 x3="0.280672"
                                 y3="-2.384771"
                                 z3="2.218013"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.092516"
                                 y3="-1.218197"
                                 z3="3.540547"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.258619"
                                 y3="2.186552"
                                 z3="-2.521508"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.307385"
                                 y3="1.12517"
                                 z3="-3.906003"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.67339"
                                 y3="0.894153"
                                 z3="-3.356616"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.787868"
                                 y3="1.861089"
                                 z3="-0.403599"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.779468"
                                 y3="0.474152"
                                 z3="-0.729047"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.765481"
                                 y3="-2.470125"
                                 z3="-0.86706"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.893809"
                                 y3="0.518974"
                                 z3="-1.830805"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.918969"
                                 y3="-1.379703"
                                 z3="-2.055532"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.967625"
                                 y3="0.391561"
                                 z3="2.855752"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.117406"
                                 y3="-3.493385"
                                 z3="-2.130658"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.809218"
                                 y3="-0.576743"
                                 z3="1.230741"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.320163"
                                 y3="-0.442762"
                                 z3="-0.497512"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.689927"
                                 y3="1.284999"
                                 z3="-0.662867"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.012425"
                                 y3="1.394457"
                                 z3="1.555654"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.297437"
                                 y3="0.497917"
                                 z3="0.483952"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.068456"
                                 y3="-3.331205"
                                 z3="-0.080785"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.058214"
                                 y3="0.954026"
                                 z3="-0.606223"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.239536"
                                 y3="1.681655"
                                 z3="1.434005"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.152011"
                                 y3="2.437363"
                                 z3="-2.166345"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.038315"
                                 y3="3.812035"
                                 z3="-3.107599"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.55086"
                                 y3="1.874672"
                                 z3="-1.860964"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.166716"
                                 y3="-2.774422"
                                 z3="3.118259"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.560378"
                                 y3="1.480569"
                                 z3="4.151189"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.390816"
                                 y3="-2.733897"
                                 z3="0.437234"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.870343"
                                 y3="3.21272"
                                 z3="-0.168971"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.378741"
                                 y3="-3.742671"
                                 z3="2.339345"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.60345"
                                 y3="-0.147283"
                                 z3="3.108104"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2807,-2.3848,2.218;1.0925,-1.2182,3.5405;.2586,2.1866,-2.5215;.3074,1.1252,-3.906;-3.6734,.8942,-3.3566;2.7879,1.8611,-.4036;3.7795,.4742,-.729;-1.7655,-2.4701,-.8671;-2.8938,.519,-1.8308;-2.919,-1.3797,-2.0555;1.9676,.3916,2.8558;-1.1174,-3.4934,-2.1307;.8092,-.5767,1.2307;-1.3202,-.4428,-.4975;.6899,1.285,-.6629;-1.0124,1.3945,1.5557;-.2974,.4979,.484;-3.0685,-3.3312,-.0808;-4.0582,.954,-.6062;2.2395,1.6817,1.434;2.152,2.4374,-2.1663;-.0383,3.812,-3.1076;-1.5509,1.8747,-1.861;-1.1667,-2.7744,3.1183;1.5604,1.4806,4.1512;-.3908,-2.7339,.4372;3.8703,3.2127,-.169;1.3787,-3.7427,2.3393;3.6035,-.1473,3.1081;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43924438</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00669909</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">0.00131195</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">0.00669909</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131195</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04666537</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">0.01122559</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="W"
                                 id="a1"
                                 x3="0.288028"
                                 y3="-2.39003"
                                 z3="2.21807"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.078842"
                                 y3="-1.222847"
                                 z3="3.551497"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.257569"
                                 y3="2.188493"
                                 z3="-2.526069"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.299972"
                                 y3="1.129112"
                                 z3="-3.911234"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.686137"
                                 y3="0.902599"
                                 z3="-3.34657"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.793679"
                                 y3="1.850666"
                                 z3="-0.410631"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.778488"
                                 y3="0.460626"
                                 z3="-0.741943"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.761566"
                                 y3="-2.461662"
                                 z3="-0.864002"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.899183"
                                 y3="0.52333"
                                 z3="-1.825852"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.926294"
                                 y3="-1.381727"
                                 z3="-2.0538"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.95216"
                                 y3="0.387788"
                                 z3="2.860693"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.116068"
                                 y3="-3.483912"
                                 z3="-2.129124"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.813762"
                                 y3="-0.584949"
                                 z3="1.202323"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.317778"
                                 y3="-0.44121"
                                 z3="-0.503173"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.694926"
                                 y3="1.285827"
                                 z3="-0.67426"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.993485"
                                 y3="1.389866"
                                 z3="1.553087"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.288057"
                                 y3="0.496687"
                                 z3="0.470741"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.068868"
                                 y3="-3.318844"
                                 z3="-0.079228"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.058594"
                                 y3="0.957815"
                                 z3="-0.59659"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.239892"
                                 y3="1.667018"
                                 z3="1.43101"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.151955"
                                 y3="2.437973"
                                 z3="-2.168726"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.046323"
                                 y3="3.813341"
                                 z3="-3.109567"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.549153"
                                 y3="1.875856"
                                 z3="-1.8549"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.163413"
                                 y3="-2.776032"
                                 z3="3.114888"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.524892"
                                 y3="1.469245"
                                 z3="4.155761"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.377045"
                                 y3="-2.744936"
                                 z3="0.433999"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.88455"
                                 y3="3.193757"
                                 z3="-0.166694"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.400888"
                                 y3="-3.736329"
                                 z3="2.343871"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.59766"
                                 y3="-0.100618"
                                 z3="3.147125"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.288,-2.39,2.2181;1.0788,-1.2228,3.5515;.2576,2.1885,-2.5261;.3,1.1291,-3.9112;-3.6861,.9026,-3.3466;2.7937,1.8507,-.4106;3.7785,.4606,-.7419;-1.7616,-2.4617,-.864;-2.8992,.5233,-1.8259;-2.9263,-1.3817,-2.0538;1.9522,.3878,2.8607;-1.1161,-3.4839,-2.1291;.8138,-.5849,1.2023;-1.3178,-.4412,-.5032;.6949,1.2858,-.6743;-.9935,1.3899,1.5531;-.2881,.4967,.4707;-3.0689,-3.3188,-.0792;-4.0586,.9578,-.5966;2.2399,1.667,1.431;2.152,2.438,-2.1687;-.0463,3.8133,-3.1096;-1.5492,1.8759,-1.8549;-1.1634,-2.776,3.1149;1.5249,1.4692,4.1558;-.377,-2.7449,.434;3.8845,3.1938,-.1667;1.4009,-3.7363,2.3439;3.5977,-.1006,3.1471;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43912232</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00946385</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">0.00209287</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">0.00946385</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209287</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02896493</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">0.00886502</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="W"
                                 id="a1"
                                 x3="0.279333"
                                 y3="-2.382215"
                                 z3="2.217826"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.081294"
                                 y3="-1.215126"
                                 z3="3.54514"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.251889"
                                 y3="2.186488"
                                 z3="-2.518998"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.287883"
                                 y3="1.123323"
                                 z3="-3.902426"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.680067"
                                 y3="0.906555"
                                 z3="-3.344151"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.796142"
                                 y3="1.849383"
                                 z3="-0.415991"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.77958"
                                 y3="0.460201"
                                 z3="-0.754837"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.759043"
                                 y3="-2.467694"
                                 z3="-0.875453"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.896859"
                                 y3="0.52327"
                                 z3="-1.822703"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.920295"
                                 y3="-1.376234"
                                 z3="-2.056221"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.959925"
                                 y3="0.392651"
                                 z3="2.858497"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.095765"
                                 y3="-3.472203"
                                 z3="-2.145457"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.821841"
                                 y3="-0.582198"
                                 z3="1.208953"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.318237"
                                 y3="-0.447337"
                                 z3="-0.495267"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.693383"
                                 y3="1.284121"
                                 z3="-0.66655"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.995389"
                                 y3="1.388232"
                                 z3="1.563668"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.28948"
                                 y3="0.494844"
                                 z3="0.483438"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.058332"
                                 y3="-3.347809"
                                 z3="-0.103616"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.059621"
                                 y3="0.950126"
                                 z3="-0.593967"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.250225"
                                 y3="1.663361"
                                 z3="1.426543"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.147967"
                                 y3="2.435154"
                                 z3="-2.171862"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.050187"
                                 y3="3.810808"
                                 z3="-3.105869"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.553498"
                                 y3="1.879025"
                                 z3="-1.846101"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.178676"
                                 y3="-2.75456"
                                 z3="3.110746"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.53543"
                                 y3="1.479291"
                                 z3="4.150025"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.387306"
                                 y3="-2.736642"
                                 z3="0.436014"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.885728"
                                 y3="3.194298"
                                 z3="-0.17832"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.378958"
                                 y3="-3.738726"
                                 z3="2.362186"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.598476"
                                 y3="-0.113488"
                                 z3="3.155453"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2793,-2.3822,2.2178;1.0813,-1.2151,3.5451;.2519,2.1865,-2.519;.2879,1.1233,-3.9024;-3.6801,.9066,-3.3442;2.7961,1.8494,-.416;3.7796,.4602,-.7548;-1.759,-2.4677,-.8755;-2.8969,.5233,-1.8227;-2.9203,-1.3762,-2.0562;1.9599,.3927,2.8585;-1.0958,-3.4722,-2.1455;.8218,-.5822,1.209;-1.3182,-.4473,-.4953;.6934,1.2841,-.6665;-.9954,1.3882,1.5637;-.2895,.4948,.4834;-3.0583,-3.3478,-.1036;-4.0596,.9501,-.594;2.2502,1.6634,1.4265;2.148,2.4352,-2.1719;-.0502,3.8108,-3.1059;-1.5535,1.879,-1.8461;-1.1787,-2.7546,3.1107;1.5354,1.4793,4.15;-.3873,-2.7366,.436;3.8857,3.1943,-.1783;1.379,-3.7387,2.3622;3.5985,-.1135,3.1555;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43929110</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00545384</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">0.00144430</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">0.00545384</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00144430</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05235871</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">0.01380315</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="W"
                                 id="a1"
                                 x3="0.270005"
                                 y3="-2.383935"
                                 z3="2.215671"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.044009"
                                 y3="-1.187178"
                                 z3="3.53221"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.251362"
                                 y3="2.194639"
                                 z3="-2.511789"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.285517"
                                 y3="1.133666"
                                 z3="-3.899043"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.669607"
                                 y3="0.904947"
                                 z3="-3.333097"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.798867"
                                 y3="1.853393"
                                 z3="-0.422713"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.782172"
                                 y3="0.465098"
                                 z3="-0.766526"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.754403"
                                 y3="-2.470733"
                                 z3="-0.872892"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.886123"
                                 y3="0.521528"
                                 z3="-1.811438"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.906662"
                                 y3="-1.370457"
                                 z3="-2.051526"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.94416"
                                 y3="0.408991"
                                 z3="2.847182"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.098276"
                                 y3="-3.481293"
                                 z3="-2.142842"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.829256"
                                 y3="-0.596231"
                                 z3="1.214909"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.308903"
                                 y3="-0.44459"
                                 z3="-0.488427"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.696587"
                                 y3="1.281162"
                                 z3="-0.662796"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.976381"
                                 y3="1.375911"
                                 z3="1.574427"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.278762"
                                 y3="0.486818"
                                 z3="0.488214"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.047957"
                                 y3="-3.349671"
                                 z3="-0.092932"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.049324"
                                 y3="0.93731"
                                 z3="-0.578974"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.255107"
                                 y3="1.671438"
                                 z3="1.415664"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.149756"
                                 y3="2.442497"
                                 z3="-2.176234"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.043837"
                                 y3="3.821749"
                                 z3="-3.09626"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.551201"
                                 y3="1.884335"
                                 z3="-1.831762"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.183417"
                                 y3="-2.781191"
                                 z3="3.104606"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.522344"
                                 y3="1.525396"
                                 z3="4.114217"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.38487"
                                 y3="-2.753228"
                                 z3="0.429522"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.886896"
                                 y3="3.200975"
                                 z3="-0.19426"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.369167"
                                 y3="-3.738599"
                                 z3="2.36828"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.559817"
                                 y3="-0.165846"
                                 z3="3.149308"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.27,-2.3839,2.2157;1.044,-1.1872,3.5322;.2514,2.1946,-2.5118;.2855,1.1337,-3.899;-3.6696,.9049,-3.3331;2.7989,1.8534,-.4227;3.7822,.4651,-.7665;-1.7544,-2.4707,-.8729;-2.8861,.5215,-1.8114;-2.9067,-1.3705,-2.0515;1.9442,.409,2.8472;-1.0983,-3.4813,-2.1428;.8293,-.5962,1.2149;-1.3089,-.4446,-.4884;.6966,1.2812,-.6628;-.9764,1.3759,1.5744;-.2788,.4868,.4882;-3.048,-3.3497,-.0929;-4.0493,.9373,-.579;2.2551,1.6714,1.4157;2.1498,2.4425,-2.1762;-.0438,3.8217,-3.0963;-1.5512,1.8843,-1.8318;-1.1834,-2.7812,3.1046;1.5223,1.5254,4.1142;-.3849,-2.7532,.4295;3.8869,3.201,-.1943;1.3692,-3.7386,2.3683;3.5598,-.1658,3.1493;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43881644</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01087977</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">0.00255953</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">0.01087977</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255953</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04553917</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">0.00728175</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="W"
                                 id="a1"
                                 x3="0.270357"
                                 y3="-2.387204"
                                 z3="2.219556"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.045467"
                                 y3="-1.194439"
                                 z3="3.538891"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.252717"
                                 y3="2.194002"
                                 z3="-2.513552"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.288914"
                                 y3="1.135791"
                                 z3="-3.901556"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.669892"
                                 y3="0.904557"
                                 z3="-3.339367"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.797174"
                                 y3="1.851124"
                                 z3="-0.419358"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.780685"
                                 y3="0.462284"
                                 z3="-0.760185"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.75957"
                                 y3="-2.471343"
                                 z3="-0.872187"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.887801"
                                 y3="0.521678"
                                 z3="-1.81671"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.90983"
                                 y3="-1.372143"
                                 z3="-2.054141"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.944713"
                                 y3="0.400723"
                                 z3="2.852849"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.105261"
                                 y3="-3.485239"
                                 z3="-2.140283"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.827545"
                                 y3="-0.594069"
                                 z3="1.213057"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.312422"
                                 y3="-0.444412"
                                 z3="-0.492787"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.696508"
                                 y3="1.280521"
                                 z3="-0.665444"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.977015"
                                 y3="1.375272"
                                 z3="1.572371"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.280082"
                                 y3="0.486823"
                                 z3="0.483226"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.059954"
                                 y3="-3.343634"
                                 z3="-0.094685"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.051505"
                                 y3="0.942162"
                                 z3="-0.586237"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.255234"
                                 y3="1.667286"
                                 z3="1.421158"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.150016"
                                 y3="2.441202"
                                 z3="-2.172293"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.042474"
                                 y3="3.821708"
                                 z3="-3.095129"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.5505"
                                 y3="1.883077"
                                 z3="-1.836459"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.178812"
                                 y3="-2.790549"
                                 z3="3.111719"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.524853"
                                 y3="1.510754"
                                 z3="4.126243"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.391179"
                                 y3="-2.750096"
                                 z3="0.434283"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.887237"
                                 y3="3.196515"
                                 z3="-0.186741"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.377828"
                                 y3="-3.735144"
                                 z3="2.361905"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.582347"
                                 y3="-0.120307"
                                 z3="3.132556"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2704,-2.3872,2.2196;1.0455,-1.1944,3.5389;.2527,2.194,-2.5136;.2889,1.1358,-3.9016;-3.6699,.9046,-3.3394;2.7972,1.8511,-.4194;3.7807,.4623,-.7602;-1.7596,-2.4713,-.8722;-2.8878,.5217,-1.8167;-2.9098,-1.3721,-2.0541;1.9447,.4007,2.8528;-1.1053,-3.4852,-2.1403;.8275,-.5941,1.2131;-1.3124,-.4444,-.4928;.6965,1.2805,-.6654;-.977,1.3753,1.5724;-.2801,.4868,.4832;-3.06,-3.3436,-.0947;-4.0515,.9422,-.5862;2.2552,1.6673,1.4212;2.15,2.4412,-2.1723;-.0425,3.8217,-3.0951;-1.5505,1.8831,-1.8365;-1.1788,-2.7905,3.1117;1.5249,1.5108,4.1262;-.3912,-2.7501,.4343;3.8872,3.1965,-.1867;1.3778,-3.7351,2.3619;3.5823,-.1203,3.1326;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43936945</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00434563</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">0.00106072</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">0.00434563</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00106072</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03061090</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">0.01126657</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="W"
                                 id="a1"
                                 x3="0.272297"
                                 y3="-2.387209"
                                 z3="2.216857"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.016943"
                                 y3="-1.177773"
                                 z3="3.539553"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.251654"
                                 y3="2.203582"
                                 z3="-2.5122"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.285762"
                                 y3="1.15632"
                                 z3="-3.907319"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.6665"
                                 y3="0.906192"
                                 z3="-3.341965"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.805091"
                                 y3="1.849417"
                                 z3="-0.425249"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.783574"
                                 y3="0.459401"
                                 z3="-0.776159"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.765765"
                                 y3="-2.474486"
                                 z3="-0.868436"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.886955"
                                 y3="0.519662"
                                 z3="-1.819259"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.910693"
                                 y3="-1.376906"
                                 z3="-2.057668"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.935153"
                                 y3="0.400758"
                                 z3="2.853396"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.130606"
                                 y3="-3.507663"
                                 z3="-2.129838"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.844265"
                                 y3="-0.604877"
                                 z3="1.190012"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.306293"
                                 y3="-0.44951"
                                 z3="-0.503412"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.703925"
                                 y3="1.278689"
                                 z3="-0.67396"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.960675"
                                 y3="1.355441"
                                 z3="1.577439"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.269332"
                                 y3="0.477336"
                                 z3="0.474009"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.072513"
                                 y3="-3.323176"
                                 z3="-0.075003"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.053421"
                                 y3="0.938071"
                                 z3="-0.590954"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.260099"
                                 y3="1.656394"
                                 z3="1.414946"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.149908"
                                 y3="2.453863"
                                 z3="-2.17154"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.054936"
                                 y3="3.833893"
                                 z3="-3.079291"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.548697"
                                 y3="1.882703"
                                 z3="-1.83173"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.177058"
                                 y3="-2.799737"
                                 z3="3.106787"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.512313"
                                 y3="1.509499"
                                 z3="4.126967"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.390036"
                                 y3="-2.759037"
                                 z3="0.433275"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.900452"
                                 y3="3.188993"
                                 z3="-0.181882"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.408439"
                                 y3="-3.710614"
                                 z3="2.370235"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.568905"
                                 y3="-0.112329"
                                 z3="3.163088"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2723,-2.3872,2.2169;1.0169,-1.1778,3.5396;.2517,2.2036,-2.5122;.2858,1.1563,-3.9073;-3.6665,.9062,-3.342;2.8051,1.8494,-.4252;3.7836,.4594,-.7762;-1.7658,-2.4745,-.8684;-2.887,.5197,-1.8193;-2.9107,-1.3769,-2.0577;1.9352,.4008,2.8534;-1.1306,-3.5077,-2.1298;.8443,-.6049,1.19;-1.3063,-.4495,-.5034;.7039,1.2787,-.674;-.9607,1.3554,1.5774;-.2693,.4773,.474;-3.0725,-3.3232,-.075;-4.0534,.9381,-.591;2.2601,1.6564,1.4149;2.1499,2.4539,-2.1715;-.0549,3.8339,-3.0793;-1.5487,1.8827,-1.8317;-1.1771,-2.7997,3.1068;1.5123,1.5095,4.127;-.39,-2.759,.4333;3.9005,3.189,-.1819;1.4084,-3.7106,2.3702;3.5689,-.1123,3.1631;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43939860</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289503</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">0.00108850</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">0.00289503</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108850</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03204758</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">0.01056414</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="W"
                                 id="a1"
                                 x3="0.271831"
                                 y3="-2.387431"
                                 z3="2.21625"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.986196"
                                 y3="-1.158576"
                                 z3="3.53579"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.254902"
                                 y3="2.211564"
                                 z3="-2.509738"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.298954"
                                 y3="1.174388"
                                 z3="-3.912648"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.655281"
                                 y3="0.899538"
                                 z3="-3.347337"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.804057"
                                 y3="1.854221"
                                 z3="-0.422064"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.77801"
                                 y3="0.46118"
                                 z3="-0.773974"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.776258"
                                 y3="-2.481631"
                                 z3="-0.862161"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.880407"
                                 y3="0.51512"
                                 z3="-1.821593"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.90916"
                                 y3="-1.379824"
                                 z3="-2.056926"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.924988"
                                 y3="0.404632"
                                 z3="2.850537"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.160483"
                                 y3="-3.535942"
                                 z3="-2.116249"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.854524"
                                 y3="-0.609156"
                                 z3="1.181376"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.303993"
                                 y3="-0.454081"
                                 z3="-0.509039"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.705581"
                                 y3="1.274477"
                                 z3="-0.676928"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.948826"
                                 y3="1.339398"
                                 z3="1.581252"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.265072"
                                 y3="0.468177"
                                 z3="0.468073"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.087451"
                                 y3="-3.307367"
                                 z3="-0.053381"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.047843"
                                 y3="0.93745"
                                 z3="-0.595516"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.260626"
                                 y3="1.663364"
                                 z3="1.41641"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.151627"
                                 y3="2.467834"
                                 z3="-2.164019"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.053128"
                                 y3="3.845262"
                                 z3="-3.066756"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.544705"
                                 y3="1.880001"
                                 z3="-1.833708"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.166922"
                                 y3="-2.831784"
                                 z3="3.108028"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.517312"
                                 y3="1.521013"
                                 z3="4.122839"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.395381"
                                 y3="-2.760597"
                                 z3="0.433628"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.9050"
                                 y3="3.189106"
                                 z3="-0.17679"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.428208"
                                 y3="-3.692761"
                                 z3="2.363308"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.558391"
                                 y3="-0.120672"
                                 z3="3.142037"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2718,-2.3874,2.2163;.9862,-1.1586,3.5358;.2549,2.2116,-2.5097;.299,1.1744,-3.9126;-3.6553,.8995,-3.3473;2.8041,1.8542,-.4221;3.778,.4612,-.774;-1.7763,-2.4816,-.8622;-2.8804,.5151,-1.8216;-2.9092,-1.3798,-2.0569;1.925,.4046,2.8505;-1.1605,-3.5359,-2.1162;.8545,-.6092,1.1814;-1.304,-.4541,-.509;.7056,1.2745,-.6769;-.9488,1.3394,1.5813;-.2651,.4682,.4681;-3.0875,-3.3074,-.0534;-4.0478,.9375,-.5955;2.2606,1.6634,1.4164;2.1516,2.4678,-2.164;-.0531,3.8453,-3.0668;-1.5447,1.88,-1.8337;-1.1669,-2.8318,3.108;1.5173,1.521,4.1228;-.3954,-2.7606,.4336;3.905,3.1891,-.1768;1.4282,-3.6928,2.3633;3.5584,-.1207,3.142;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43939053</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00563517</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">0.00148446</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">0.00563517</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148446</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07622306</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">0.01848755</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="W"
                                 id="a1"
                                 x3="0.262638"
                                 y3="-2.36198"
                                 z3="2.219481"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.957517"
                                 y3="-1.142403"
                                 z3="3.56554"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.248291"
                                 y3="2.212951"
                                 z3="-2.510196"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.278462"
                                 y3="1.169377"
                                 z3="-3.908705"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.660644"
                                 y3="0.905371"
                                 z3="-3.34164"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.808692"
                                 y3="1.846545"
                                 z3="-0.435849"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.771463"
                                 y3="0.447195"
                                 z3="-0.792814"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.755799"
                                 y3="-2.470486"
                                 z3="-0.867772"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.883826"
                                 y3="0.520683"
                                 z3="-1.817152"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.903006"
                                 y3="-1.378106"
                                 z3="-2.060114"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.919646"
                                 y3="0.420995"
                                 z3="2.842893"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.124055"
                                 y3="-3.507486"
                                 z3="-2.128328"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.849784"
                                 y3="-0.608655"
                                 z3="1.182717"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.299698"
                                 y3="-0.445225"
                                 z3="-0.508776"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.705034"
                                 y3="1.275834"
                                 z3="-0.679003"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.941885"
                                 y3="1.352793"
                                 z3="1.586702"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.264593"
                                 y3="0.477112"
                                 z3="0.473268"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.05709"
                                 y3="-3.317208"
                                 z3="-0.064085"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.054627"
                                 y3="0.932393"
                                 z3="-0.59066"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.264415"
                                 y3="1.667283"
                                 z3="1.40053"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.148483"
                                 y3="2.463464"
                                 z3="-2.176324"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.056622"
                                 y3="3.845636"
                                 z3="-3.072276"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.55265"
                                 y3="1.892088"
                                 z3="-1.823998"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.129998"
                                 y3="-2.908007"
                                 z3="3.126867"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.517051"
                                 y3="1.542197"
                                 z3="4.112654"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.373973"
                                 y3="-2.740992"
                                 z3="0.430234"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.918782"
                                 y3="3.175146"
                                 z3="-0.197895"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.398816"
                                 y3="-3.682765"
                                 z3="2.390531"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.514694"
                                 y3="-0.19685"
                                 z3="3.16487"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2626,-2.362,2.2195;.9575,-1.1424,3.5655;.2483,2.213,-2.5102;.2785,1.1694,-3.9087;-3.6606,.9054,-3.3416;2.8087,1.8465,-.4358;3.7715,.4472,-.7928;-1.7558,-2.4705,-.8678;-2.8838,.5207,-1.8172;-2.903,-1.3781,-2.0601;1.9196,.421,2.8429;-1.1241,-3.5075,-2.1283;.8498,-.6087,1.1827;-1.2997,-.4452,-.5088;.705,1.2758,-.679;-.9419,1.3528,1.5867;-.2646,.4771,.4733;-3.0571,-3.3172,-.0641;-4.0546,.9324,-.5907;2.2644,1.6673,1.4005;2.1485,2.4635,-2.1763;-.0566,3.8456,-3.0723;-1.5527,1.8921,-1.824;-1.13,-2.908,3.1269;1.5171,1.5422,4.1127;-.374,-2.741,.4302;3.9188,3.1751,-.1979;1.3988,-3.6828,2.3905;3.5147,-.1968,3.1649;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43781243</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02789785</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">0.00518644</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">0.02789785</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00518644</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06487712</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">0.01377921</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="W"
                                 id="a1"
                                 x3="0.268887"
                                 y3="-2.382616"
                                 z3="2.21445"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.95154"
                                 y3="-1.149758"
                                 z3="3.554702"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.255796"
                                 y3="2.213381"
                                 z3="-2.510242"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.295725"
                                 y3="1.177937"
                                 z3="-3.914616"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.664266"
                                 y3="0.901999"
                                 z3="-3.33728"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.811598"
                                 y3="1.85012"
                                 z3="-0.428886"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.781674"
                                 y3="0.455692"
                                 z3="-0.785313"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.771955"
                                 y3="-2.479194"
                                 z3="-0.860728"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.882277"
                                 y3="0.517494"
                                 z3="-1.815287"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.91309"
                                 y3="-1.379455"
                                 z3="-2.05129"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.908171"
                                 y3="0.411388"
                                 z3="2.846881"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.158152"
                                 y3="-3.529807"
                                 z3="-2.118727"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.85448"
                                 y3="-0.617648"
                                 z3="1.173982"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.300149"
                                 y3="-0.450955"
                                 z3="-0.509253"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.711256"
                                 y3="1.272467"
                                 z3="-0.681867"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.931665"
                                 y3="1.342617"
                                 z3="1.582773"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.256639"
                                 y3="0.469585"
                                 z3="0.464963"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.078127"
                                 y3="-3.309087"
                                 z3="-0.04812"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.043955"
                                 y3="0.939226"
                                 z3="-0.583524"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.26079"
                                 y3="1.661022"
                                 z3="1.408654"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.154085"
                                 y3="2.469161"
                                 z3="-2.168016"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.05342"
                                 y3="3.847705"
                                 z3="-3.064879"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.543527"
                                 y3="1.880831"
                                 z3="-1.830799"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.155757"
                                 y3="-2.873995"
                                 z3="3.104847"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.500293"
                                 y3="1.534345"
                                 z3="4.113334"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.38436"
                                 y3="-2.759029"
                                 z3="0.427859"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.917276"
                                 y3="3.180857"
                                 z3="-0.183569"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.438339"
                                 y3="-3.675409"
                                 z3="2.365427"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.532729"
                                 y3="-0.131973"
                                 z3="3.155226"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2689,-2.3826,2.2144;.9515,-1.1498,3.5547;.2558,2.2134,-2.5102;.2957,1.1779,-3.9146;-3.6643,.902,-3.3373;2.8116,1.8501,-.4289;3.7817,.4557,-.7853;-1.772,-2.4792,-.8607;-2.8823,.5175,-1.8153;-2.9131,-1.3795,-2.0513;1.9082,.4114,2.8469;-1.1582,-3.5298,-2.1187;.8545,-.6176,1.174;-1.3001,-.451,-.5093;.7113,1.2725,-.6819;-.9317,1.3426,1.5828;-.2566,.4696,.465;-3.0781,-3.3091,-.0481;-4.044,.9392,-.5835;2.2608,1.661,1.4087;2.1541,2.4692,-2.168;-.0534,3.8477,-3.0649;-1.5435,1.8808,-1.8308;-1.1558,-2.874,3.1048;1.5003,1.5343,4.1133;-.3844,-2.759,.4279;3.9173,3.1809,-.1836;1.4383,-3.6754,2.3654;3.5327,-.132,3.1552;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43942448</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00540516</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">0.00137169</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">0.00540516</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00137169</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13055726</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">0.02895425</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="W"
                                 id="a1"
                                 x3="0.28598"
                                 y3="-2.387093"
                                 z3="2.191481"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.947339"
                                 y3="-1.125524"
                                 z3="3.493851"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.25735"
                                 y3="2.219094"
                                 z3="-2.502058"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.297235"
                                 y3="1.196446"
                                 z3="-3.915694"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.661927"
                                 y3="0.898363"
                                 z3="-3.314898"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.825443"
                                 y3="1.865512"
                                 z3="-0.431304"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.806044"
                                 y3="0.48028"
                                 z3="-0.794153"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.781098"
                                 y3="-2.501259"
                                 z3="-0.853885"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.874164"
                                 y3="0.504464"
                                 z3="-1.798271"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.9166"
                                 y3="-1.393531"
                                 z3="-2.040598"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.897527"
                                 y3="0.438562"
                                 z3="2.83478"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.19242"
                                 y3="-3.567774"
                                 z3="-2.110249"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.895924"
                                 y3="-0.634831"
                                 z3="1.151509"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.287412"
                                 y3="-0.47715"
                                 z3="-0.504046"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.72191"
                                 y3="1.261939"
                                 z3="-0.685324"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.900515"
                                 y3="1.310254"
                                 z3="1.599878"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.236847"
                                 y3="0.446471"
                                 z3="0.466523"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.089493"
                                 y3="-3.306945"
                                 z3="-0.02115"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.028348"
                                 y3="0.924922"
                                 z3="-0.558867"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.266081"
                                 y3="1.677827"
                                 z3="1.394947"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.154222"
                                 y3="2.48655"
                                 z3="-2.16614"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.067178"
                                 y3="3.856681"
                                 z3="-3.038242"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.538727"
                                 y3="1.869652"
                                 z3="-1.818253"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.206284"
                                 y3="-2.743438"
                                 z3="3.033515"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.474565"
                                 y3="1.569938"
                                 z3="4.089207"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.378187"
                                 y3="-2.782996"
                                 z3="0.418496"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.920446"
                                 y3="3.205132"
                                 z3="-0.186087"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.457718"
                                 y3="-3.674626"
                                 z3="2.361267"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.456715"
                                 y3="-0.230021"
                                 z3="3.224464"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.286,-2.3871,2.1915;.9473,-1.1255,3.4939;.2574,2.2191,-2.5021;.2972,1.1964,-3.9157;-3.6619,.8984,-3.3149;2.8254,1.8655,-.4313;3.806,.4803,-.7942;-1.7811,-2.5013,-.8539;-2.8742,.5045,-1.7983;-2.9166,-1.3935,-2.0406;1.8975,.4386,2.8348;-1.1924,-3.5678,-2.1102;.8959,-.6348,1.1515;-1.2874,-.4772,-.504;.7219,1.2619,-.6853;-.9005,1.3103,1.5999;-.2368,.4465,.4665;-3.0895,-3.3069,-.0211;-4.0283,.9249,-.5589;2.2661,1.6778,1.3949;2.1542,2.4865,-2.1661;-.0672,3.8567,-3.0382;-1.5387,1.8697,-1.8183;-1.2063,-2.7434,3.0335;1.4746,1.5699,4.0892;-.3782,-2.783,.4185;3.9204,3.2051,-.1861;1.4577,-3.6746,2.3613;3.4567,-.23,3.2245;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43646301</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02246497</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">0.00519322</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">0.02246497</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00519322</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04265624</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">0.00711324</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="W"
                                 id="a1"
                                 x3="0.282697"
                                 y3="-2.388022"
                                 z3="2.196389"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.941504"
                                 y3="-1.131736"
                                 z3="3.510447"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.256106"
                                 y3="2.219376"
                                 z3="-2.502665"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.294211"
                                 y3="1.197169"
                                 z3="-3.916709"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.663277"
                                 y3="0.900566"
                                 z3="-3.317734"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.824555"
                                 y3="1.860486"
                                 z3="-0.433045"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.802353"
                                 y3="0.473367"
                                 z3="-0.796138"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.779031"
                                 y3="-2.496446"
                                 z3="-0.855415"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.875378"
                                 y3="0.507849"
                                 z3="-1.801036"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.915445"
                                 y3="-1.389711"
                                 z3="-2.042607"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.893468"
                                 y3="0.433605"
                                 z3="2.837076"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.187966"
                                 y3="-3.560861"
                                 z3="-2.112676"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.891793"
                                 y3="-0.635099"
                                 z3="1.150211"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.287847"
                                 y3="-0.471978"
                                 z3="-0.506884"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.721033"
                                 y3="1.261215"
                                 z3="-0.687071"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.89505"
                                 y3="1.311252"
                                 z3="1.598494"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.2366"
                                 y3="0.447659"
                                 z3="0.462939"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.085763"
                                 y3="-3.306275"
                                 z3="-0.023982"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.030131"
                                 y3="0.927599"
                                 z3="-0.562132"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.264479"
                                 y3="1.672042"
                                 z3="1.396385"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.153943"
                                 y3="2.483526"
                                 z3="-2.166291"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.066741"
                                 y3="3.857589"
                                 z3="-3.038201"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.540012"
                                 y3="1.872813"
                                 z3="-1.819263"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.200868"
                                 y3="-2.770836"
                                 z3="3.044208"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.472997"
                                 y3="1.564438"
                                 z3="4.092932"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.377853"
                                 y3="-2.780304"
                                 z3="0.418477"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.922371"
                                 y3="3.197276"
                                 z3="-0.186473"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.449791"
                                 y3="-3.682296"
                                 z3="2.368134"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.475961"
                                 y3="-0.187365"
                                 z3="3.213329"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2827,-2.388,2.1964;.9415,-1.1317,3.5104;.2561,2.2194,-2.5027;.2942,1.1972,-3.9167;-3.6633,.9006,-3.3177;2.8246,1.8605,-.433;3.8024,.4734,-.7961;-1.779,-2.4964,-.8554;-2.8754,.5078,-1.801;-2.9154,-1.3897,-2.0426;1.8935,.4336,2.8371;-1.188,-3.5609,-2.1127;.8918,-.6351,1.1502;-1.2878,-.472,-.5069;.721,1.2612,-.6871;-.8951,1.3113,1.5985;-.2366,.4477,.4629;-3.0858,-3.3063,-.024;-4.0301,.9276,-.5621;2.2645,1.672,1.3964;2.1539,2.4835,-2.1663;-.0667,3.8576,-3.0382;-1.54,1.8728,-1.8193;-1.2009,-2.7708,3.0442;1.473,1.5644,4.0929;-.3779,-2.7803,.4185;3.9224,3.1973,-.1865;1.4498,-3.6823,2.3681;3.476,-.1874,3.2133;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43814306</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01403176</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">0.00339075</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">0.01403176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00339075</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07088970</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">0.01390824</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="W"
                                 id="a1"
                                 x3="0.266931"
                                 y3="-2.387509"
                                 z3="2.204352"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.920941"
                                 y3="-1.12798"
                                 z3="3.515626"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.252932"
                                 y3="2.224573"
                                 z3="-2.499435"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.287205"
                                 y3="1.207705"
                                 z3="-3.917242"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.657114"
                                 y3="0.907554"
                                 z3="-3.316907"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.823949"
                                 y3="1.854794"
                                 z3="-0.440992"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.796269"
                                 y3="0.464678"
                                 z3="-0.807527"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.773972"
                                 y3="-2.495015"
                                 z3="-0.860347"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.870977"
                                 y3="0.511419"
                                 z3="-1.800376"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.90912"
                                 y3="-1.384276"
                                 z3="-2.047384"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.884464"
                                 y3="0.435626"
                                 z3="2.836513"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.183308"
                                 y3="-3.557432"
                                 z3="-2.119811"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.892372"
                                 y3="-0.649262"
                                 z3="1.151637"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.280046"
                                 y3="-0.471354"
                                 z3="-0.508944"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.723096"
                                 y3="1.259124"
                                 z3="-0.689198"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.878313"
                                 y3="1.307892"
                                 z3="1.605175"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.228639"
                                 y3="0.445974"
                                 z3="0.46334"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.082376"
                                 y3="-3.305833"
                                 z3="-0.032462"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.026683"
                                 y3="0.927213"
                                 z3="-0.561073"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.263668"
                                 y3="1.661902"
                                 z3="1.391169"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.153064"
                                 y3="2.485033"
                                 z3="-2.167661"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.066659"
                                 y3="3.864899"
                                 z3="-3.02995"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.539005"
                                 y3="1.87899"
                                 z3="-1.812431"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.188882"
                                 y3="-2.835668"
                                 z3="3.067502"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.463883"
                                 y3="1.571578"
                                 z3="4.08725"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.377953"
                                 y3="-2.778929"
                                 z3="0.416366"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.929165"
                                 y3="3.184957"
                                 z3="-0.192333"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.413116"
                                 y3="-3.697276"
                                 z3="2.398567"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.497295"
                                 y3="-0.116475"
                                 z3="3.187279"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2669,-2.3875,2.2044;.9209,-1.128,3.5156;.2529,2.2246,-2.4994;.2872,1.2077,-3.9172;-3.6571,.9076,-3.3169;2.8239,1.8548,-.441;3.7963,.4647,-.8075;-1.774,-2.495,-.8603;-2.871,.5114,-1.8004;-2.9091,-1.3843,-2.0474;1.8845,.4356,2.8365;-1.1833,-3.5574,-2.1198;.8924,-.6493,1.1516;-1.28,-.4714,-.5089;.7231,1.2591,-.6892;-.8783,1.3079,1.6052;-.2286,.446,.4633;-3.0824,-3.3058,-.0325;-4.0267,.9272,-.5611;2.2637,1.6619,1.3912;2.1531,2.485,-2.1677;-.0667,3.8649,-3.0299;-1.539,1.879,-1.8124;-1.1889,-2.8357,3.0675;1.4639,1.5716,4.0873;-.378,-2.7789,.4164;3.9292,3.185,-.1923;1.4131,-3.6973,2.3986;3.4973,-.1165,3.1873;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43928541</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01013878</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">0.00217942</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">0.01013878</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00217942</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07479896</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">0.02445757</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="W"
                                 id="a1"
                                 x3="0.275121"
                                 y3="-2.405344"
                                 z3="2.213957"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.904275"
                                 y3="-1.146405"
                                 z3="3.564194"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.272292"
                                 y3="2.219989"
                                 z3="-2.518299"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.334997"
                                 y3="1.207341"
                                 z3="-3.937129"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.673439"
                                 y3="0.895343"
                                 z3="-3.334602"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.818862"
                                 y3="1.87004"
                                 z3="-0.42189"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.803903"
                                 y3="0.484765"
                                 z3="-0.775213"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.803903"
                                 y3="-2.488364"
                                 z3="-0.840916"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.881583"
                                 y3="0.514992"
                                 z3="-1.815912"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.937161"
                                 y3="-1.382491"
                                 z3="-2.031325"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.861736"
                                 y3="0.405951"
                                 z3="2.840383"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.221621"
                                 y3="-3.560322"
                                 z3="-2.094248"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.887565"
                                 y3="-0.629472"
                                 z3="1.140067"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.306703"
                                 y3="-0.460042"
                                 z3="-0.515091"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.722702"
                                 y3="1.250825"
                                 z3="-0.713239"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.847056"
                                 y3="1.282705"
                                 z3="1.604028"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.227276"
                                 y3="0.43107"
                                 z3="0.430439"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.114528"
                                 y3="-3.292327"
                                 z3="-0.011107"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.02286"
                                 y3="0.969511"
                                 z3="-0.57566"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.266055"
                                 y3="1.666505"
                                 z3="1.413199"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.16464"
                                 y3="2.499292"
                                 z3="-2.157507"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.062626"
                                 y3="3.858691"
                                 z3="-3.043433"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.525824"
                                 y3="1.859539"
                                 z3="-1.859861"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.163313"
                                 y3="-2.888172"
                                 z3="3.081996"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.47396"
                                 y3="1.529767"
                                 z3="4.11318"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.400557"
                                 y3="-2.782618"
                                 z3="0.431789"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.911868"
                                 y3="3.208819"
                                 z3="-0.158023"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.487915"
                                 y3="-3.650911"
                                 z3="2.371571"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.507857"
                                 y3="-0.081779"
                                 z3="3.119351"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2751,-2.4053,2.214;.9043,-1.1464,3.5642;.2723,2.22,-2.5183;.335,1.2073,-3.9371;-3.6734,.8953,-3.3346;2.8189,1.87,-.4219;3.8039,.4848,-.7752;-1.8039,-2.4884,-.8409;-2.8816,.515,-1.8159;-2.9372,-1.3825,-2.0313;1.8617,.406,2.8404;-1.2216,-3.5603,-2.0942;.8876,-.6295,1.1401;-1.3067,-.46,-.5151;.7227,1.2508,-.7132;-.8471,1.2827,1.604;-.2273,.4311,.4304;-3.1145,-3.2923,-.0111;-4.0229,.9695,-.5757;2.2661,1.6665,1.4132;2.1646,2.4993,-2.1575;-.0626,3.8587,-3.0434;-1.5258,1.8595,-1.8599;-1.1633,-2.8882,3.082;1.474,1.5298,4.1132;-.4006,-2.7826,.4318;3.9119,3.2088,-.158;1.4879,-3.6509,2.3716;3.5079,-.0818,3.1194;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43835341</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02556696</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">0.00524089</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">0.02556696</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00524089</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03223487</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">0.00694036</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="W"
                                 id="a1"
                                 x3="0.273492"
                                 y3="-2.39922"
                                 z3="2.209604"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.897663"
                                 y3="-1.135431"
                                 z3="3.551175"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.269762"
                                 y3="2.221791"
                                 z3="-2.515348"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.328219"
                                 y3="1.209791"
                                 z3="-3.935688"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.671117"
                                 y3="0.895778"
                                 z3="-3.328906"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.820754"
                                 y3="1.870199"
                                 z3="-0.425688"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.80223"
                                 y3="0.483009"
                                 z3="-0.781571"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.79745"
                                 y3="-2.490304"
                                 z3="-0.842199"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.878936"
                                 y3="0.513407"
                                 z3="-1.811425"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.932343"
                                 y3="-1.384353"
                                 z3="-2.032448"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.860847"
                                 y3="0.417911"
                                 z3="2.836933"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.216459"
                                 y3="-3.561035"
                                 z3="-2.097833"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.892467"
                                 y3="-0.639368"
                                 z3="1.143524"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.300014"
                                 y3="-0.462193"
                                 z3="-0.510082"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.72488"
                                 y3="1.251056"
                                 z3="-0.708675"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.843677"
                                 y3="1.289289"
                                 z3="1.608335"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.223122"
                                 y3="0.433473"
                                 z3="0.439485"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.106697"
                                 y3="-3.294066"
                                 z3="-0.009643"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.021942"
                                 y3="0.960088"
                                 z3="-0.570382"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.266487"
                                 y3="1.672476"
                                 z3="1.404979"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.162434"
                                 y3="2.499671"
                                 z3="-2.160502"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.062017"
                                 y3="3.861911"
                                 z3="-3.039612"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.528857"
                                 y3="1.862438"
                                 z3="-1.852175"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.164893"
                                 y3="-2.889015"
                                 z3="3.076566"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.467218"
                                 y3="1.547535"
                                 z3="4.103504"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.393815"
                                 y3="-2.781567"
                                 z3="0.428099"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.916286"
                                 y3="3.207868"
                                 z3="-0.167964"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.472622"
                                 y3="-3.660227"
                                 z3="2.375481"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.491281"
                                 y3="-0.114014"
                                 z3="3.133153"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2735,-2.3992,2.2096;.8977,-1.1354,3.5512;.2698,2.2218,-2.5153;.3282,1.2098,-3.9357;-3.6711,.8958,-3.3289;2.8208,1.8702,-.4257;3.8022,.483,-.7816;-1.7974,-2.4903,-.8422;-2.8789,.5134,-1.8114;-2.9323,-1.3844,-2.0324;1.8608,.4179,2.8369;-1.2165,-3.561,-2.0978;.8925,-.6394,1.1435;-1.3,-.4622,-.5101;.7249,1.2511,-.7087;-.8437,1.2893,1.6083;-.2231,.4335,.4395;-3.1067,-3.2941,-.0096;-4.0219,.9601,-.5704;2.2665,1.6725,1.405;2.1624,2.4997,-2.1605;-.062,3.8619,-3.0396;-1.5289,1.8624,-1.8522;-1.1649,-2.889,3.0766;1.4672,1.5475,4.1035;-.3938,-2.7816,.4281;3.9163,3.2079,-.168;1.4726,-3.6602,2.3755;3.4913,-.114,3.1332;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43943666</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01474817</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">0.00269768</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">0.01474817</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00269768</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06006696</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">0.01638446</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="W"
                                 id="a1"
                                 x3="0.266728"
                                 y3="-2.385175"
                                 z3="2.203029"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.871321"
                                 y3="-1.109544"
                                 z3="3.536464"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.26311"
                                 y3="2.228772"
                                 z3="-2.510644"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.310363"
                                 y3="1.222659"
                                 z3="-3.935694"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.673905"
                                 y3="0.9020"
                                 z3="-3.310479"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.828659"
                                 y3="1.86688"
                                 z3="-0.439547"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.800826"
                                 y3="0.475446"
                                 z3="-0.804658"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.781436"
                                 y3="-2.4943"
                                 z3="-0.846695"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.875583"
                                 y3="0.512194"
                                 z3="-1.798567"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.924156"
                                 y3="-1.38516"
                                 z3="-2.029155"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.847288"
                                 y3="0.4392"
                                 z3="2.826113"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.203728"
                                 y3="-3.560437"
                                 z3="-2.107912"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.908735"
                                 y3="-0.659576"
                                 z3="1.131321"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.285213"
                                 y3="-0.467816"
                                 z3="-0.504897"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.731246"
                                 y3="1.250384"
                                 z3="-0.708968"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.814209"
                                 y3="1.284407"
                                 z3="1.623418"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.208041"
                                 y3="0.429996"
                                 z3="0.446105"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.085617"
                                 y3="-3.300669"
                                 z3="-0.008589"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.016583"
                                 y3="0.945502"
                                 z3="-0.551004"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.267459"
                                 y3="1.674203"
                                 z3="1.383218"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.158591"
                                 y3="2.504329"
                                 z3="-2.168079"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.067613"
                                 y3="3.871558"
                                 z3="-3.027288"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.532414"
                                 y3="1.868213"
                                 z3="-1.835031"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.168947"
                                 y3="-2.88905"
                                 z3="3.067475"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.441406"
                                 y3="1.579548"
                                 z3="4.079343"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.372522"
                                 y3="-2.783898"
                                 z3="0.417636"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.931946"
                                 y3="3.199078"
                                 z3="-0.186029"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.449522"
                                 y3="-3.657763"
                                 z3="2.402799"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.438066"
                                 y3="-0.174081"
                                 z3="3.177014"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2667,-2.3852,2.203;.8713,-1.1095,3.5365;.2631,2.2288,-2.5106;.3104,1.2227,-3.9357;-3.6739,.902,-3.3105;2.8287,1.8669,-.4395;3.8008,.4754,-.8047;-1.7814,-2.4943,-.8467;-2.8756,.5122,-1.7986;-2.9242,-1.3852,-2.0292;1.8473,.4392,2.8261;-1.2037,-3.5604,-2.1079;.9087,-.6596,1.1313;-1.2852,-.4678,-.5049;.7312,1.2504,-.709;-.8142,1.2844,1.6234;-.208,.43,.4461;-3.0856,-3.3007,-.0086;-4.0166,.9455,-.551;2.2675,1.6742,1.3832;2.1586,2.5043,-2.1681;-.0676,3.8716,-3.0273;-1.5324,1.8682,-1.835;-1.1689,-2.8891,3.0675;1.4414,1.5795,4.0793;-.3725,-2.7839,.4176;3.9319,3.1991,-.186;1.4495,-3.6578,2.4028;3.4381,-.1741,3.177;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.43956712</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00880972</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">0.00214140</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">0.00880972</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214140</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05731220</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">0.01481671</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="W"
                                 id="a1"
                                 x3="0.261037"
                                 y3="-2.393816"
                                 z3="2.198295"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.839103"
                                 y3="-1.096971"
                                 z3="3.516531"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.263726"
                                 y3="2.235649"
                                 z3="-2.50611"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.30934"
                                 y3="1.241705"
                                 z3="-3.939702"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.678313"
                                 y3="0.908123"
                                 z3="-3.291937"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.836979"
                                 y3="1.862964"
                                 z3="-0.445784"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.804875"
                                 y3="0.470711"
                                 z3="-0.818821"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.78343"
                                 y3="-2.503004"
                                 z3="-0.845621"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.87132"
                                 y3="0.510757"
                                 z3="-1.786805"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.926571"
                                 y3="-1.383807"
                                 z3="-2.019212"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.821372"
                                 y3="0.444249"
                                 z3="2.821908"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.221434"
                                 y3="-3.572943"
                                 z3="-2.110526"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.931093"
                                 y3="-0.682721"
                                 z3="1.107578"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.27364"
                                 y3="-0.477648"
                                 z3="-0.503659"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.741294"
                                 y3="1.24618"
                                 z3="-0.715021"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.77175"
                                 y3="1.260877"
                                 z3="1.635179"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.18599"
                                 y3="0.416008"
                                 z3="0.439411"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.088651"
                                 y3="-3.300269"
                                 z3="-0.000751"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.002136"
                                 y3="0.942763"
                                 z3="-0.529528"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.265805"
                                 y3="1.664077"
                                 z3="1.374446"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.160658"
                                 y3="2.513137"
                                 z3="-2.166065"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.070844"
                                 y3="3.881777"
                                 z3="-3.009391"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.526001"
                                 y3="1.863947"
                                 z3="-1.825162"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.191111"
                                 y3="-2.877098"
                                 z3="3.048517"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.399187"
                                 y3="1.592245"
                                 z3="4.06283"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.368252"
                                 y3="-2.802411"
                                 z3="0.408711"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.945424"
                                 y3="3.18951"
                                 z3="-0.185635"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.457431"
                                 y3="-3.650321"
                                 z3="2.415694"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.427421"
                                 y3="-0.116769"
                                 z3="3.191329"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.261,-2.3938,2.1983;.8391,-1.097,3.5165;.2637,2.2356,-2.5061;.3093,1.2417,-3.9397;-3.6783,.9081,-3.2919;2.837,1.863,-.4458;3.8049,.4707,-.8188;-1.7834,-2.503,-.8456;-2.8713,.5108,-1.7868;-2.9266,-1.3838,-2.0192;1.8214,.4442,2.8219;-1.2214,-3.5729,-2.1105;.9311,-.6827,1.1076;-1.2736,-.4776,-.5037;.7413,1.2462,-.715;-.7718,1.2609,1.6352;-.186,.416,.4394;-3.0887,-3.3003,-.0008;-4.0021,.9428,-.5295;2.2658,1.6641,1.3744;2.1607,2.5131,-2.1661;-.0708,3.8818,-3.0094;-1.526,1.8639,-1.8252;-1.1911,-2.8771,3.0485;1.3992,1.5922,4.0628;-.3683,-2.8024,.4087;3.9454,3.1895,-.1856;1.4574,-3.6503,2.4157;3.4274,-.1168,3.1913;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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">-9.44007170</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00622635</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">0.00140020</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">0.00622635</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140020</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04531026</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">0.01298242</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="W"
                                 id="a1"
                                 x3="0.258096"
                                 y3="-2.394302"
                                 z3="2.192938"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.800321"
                                 y3="-1.077915"
                                 z3="3.503535"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.265717"
                                 y3="2.24029"
                                 z3="-2.503387"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.309865"
                                 y3="1.258012"
                                 z3="-3.945097"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.685966"
                                 y3="0.913177"
                                 z3="-3.276069"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.845819"
                                 y3="1.861489"
                                 z3="-0.45145"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.811961"
                                 y3="0.469679"
                                 z3="-0.830379"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.786333"
                                 y3="-2.508331"
                                 z3="-0.843842"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.870406"
                                 y3="0.510213"
                                 z3="-1.77738"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.931399"
                                 y3="-1.383732"
                                 z3="-2.011058"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.795795"
                                 y3="0.455865"
                                 z3="2.816725"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.237429"
                                 y3="-3.57974"
                                 z3="-2.113206"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.955673"
                                 y3="-0.698399"
                                 z3="1.085877"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.26757"
                                 y3="-0.4841"
                                 z3="-0.502314"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.74992"
                                 y3="1.236953"
                                 z3="-0.722944"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.72644"
                                 y3="1.234445"
                                 z3="1.650427"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.166914"
                                 y3="0.40046"
                                 z3="0.433618"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.089963"
                                 y3="-3.300757"
                                 z3="0.007537"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.992046"
                                 y3="0.942058"
                                 z3="-0.512126"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.268331"
                                 y3="1.662415"
                                 z3="1.366669"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.163793"
                                 y3="2.51945"
                                 z3="-2.166186"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.073694"
                                 y3="3.889097"
                                 z3="-2.994732"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.521055"
                                 y3="1.860039"
                                 z3="-1.818869"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.198065"
                                 y3="-2.886253"
                                 z3="3.034484"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.367602"
                                 y3="1.6102"
                                 z3="4.049926"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.364452"
                                 y3="-2.814713"
                                 z3="0.40103"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.957791"
                                 y3="3.184579"
                                 z3="-0.188671"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.465848"
                                 y3="-3.638365"
                                 z3="2.425947"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.400503"
                                 y3="-0.094915"
                                 z3="3.2097"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2581,-2.3943,2.1929;.8003,-1.0779,3.5035;.2657,2.2403,-2.5034;.3099,1.258,-3.9451;-3.686,.9132,-3.2761;2.8458,1.8615,-.4515;3.812,.4697,-.8304;-1.7863,-2.5083,-.8438;-2.8704,.5102,-1.7774;-2.9314,-1.3837,-2.0111;1.7958,.4559,2.8167;-1.2374,-3.5797,-2.1132;.9557,-.6984,1.0859;-1.2676,-.4841,-.5023;.7499,1.237,-.7229;-.7264,1.2344,1.6504;-.1669,.4005,.4336;-3.09,-3.3008,.0075;-3.992,.9421,-.5121;2.2683,1.6624,1.3667;2.1638,2.5194,-2.1662;-.0737,3.8891,-2.9947;-1.5211,1.86,-1.8189;-1.1981,-2.8863,3.0345;1.3676,1.6102,4.0499;-.3645,-2.8147,.401;3.9578,3.1846,-.1887;1.4658,-3.6384,2.4259;3.4005,-.0949,3.2097;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44037697</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00697289</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">0.00186462</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">0.00697289</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186462</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05747959</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">0.01378099</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="W"
                                 id="a1"
                                 x3="0.254278"
                                 y3="-2.395998"
                                 z3="2.187137"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.765926"
                                 y3="-1.064783"
                                 z3="3.49042"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.269938"
                                 y3="2.239911"
                                 z3="-2.503291"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.313524"
                                 y3="1.267141"
                                 z3="-3.951682"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.702732"
                                 y3="0.92025"
                                 z3="-3.256037"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.856003"
                                 y3="1.861781"
                                 z3="-0.454212"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.822751"
                                 y3="0.470724"
                                 z3="-0.833276"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.790608"
                                 y3="-2.512809"
                                 z3="-0.844369"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.873048"
                                 y3="0.511839"
                                 z3="-1.767299"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.942043"
                                 y3="-1.383625"
                                 z3="-2.001857"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.766354"
                                 y3="0.469356"
                                 z3="2.813086"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.251564"
                                 y3="-3.578477"
                                 z3="-2.12287"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.979804"
                                 y3="-0.710156"
                                 z3="1.065173"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.264049"
                                 y3="-0.491043"
                                 z3="-0.498621"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.757127"
                                 y3="1.225455"
                                 z3="-0.731436"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.66896"
                                 y3="1.202701"
                                 z3="1.670344"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.147277"
                                 y3="0.382976"
                                 z3="0.426264"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.089584"
                                 y3="-3.307231"
                                 z3="0.011233"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.980291"
                                 y3="0.946385"
                                 z3="-0.490938"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.268164"
                                 y3="1.670161"
                                 z3="1.36299"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.168022"
                                 y3="2.520756"
                                 z3="-2.167076"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.076816"
                                 y3="3.889575"
                                 z3="-2.987035"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.515768"
                                 y3="1.85329"
                                 z3="-1.816574"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.210659"
                                 y3="-2.89297"
                                 z3="3.017148"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.340107"
                                 y3="1.624208"
                                 z3="4.046782"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.360462"
                                 y3="-2.825864"
                                 z3="0.389848"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.9705"
                                 y3="3.182545"
                                 z3="-0.190856"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.468605"
                                 y3="-3.634299"
                                 z3="2.436727"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.378057"
                                 y3="-0.054898"
                                 z3="3.220979"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2543,-2.396,2.1871;.7659,-1.0648,3.4904;.2699,2.2399,-2.5033;.3135,1.2671,-3.9517;-3.7027,.9203,-3.256;2.856,1.8618,-.4542;3.8228,.4707,-.8333;-1.7906,-2.5128,-.8444;-2.873,.5118,-1.7673;-2.942,-1.3836,-2.0019;1.7664,.4694,2.8131;-1.2516,-3.5785,-2.1229;.9798,-.7102,1.0652;-1.264,-.491,-.4986;.7571,1.2255,-.7314;-.669,1.2027,1.6703;-.1473,.383,.4263;-3.0896,-3.3072,.0112;-3.9803,.9464,-.4909;2.2682,1.6702,1.363;2.168,2.5208,-2.1671;-.0768,3.8896,-2.987;-1.5158,1.8533,-1.8166;-1.2107,-2.893,3.0171;1.3401,1.6242,4.0468;-.3605,-2.8259,.3898;3.9705,3.1825,-.1909;1.4686,-3.6343,2.4367;3.3781,-.0549,3.221;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">98</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44064642</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01455783</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">0.00315757</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">0.01455783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315757</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05194248</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">0.01388296</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="W"
                                 id="a1"
                                 x3="0.250623"
                                 y3="-2.396708"
                                 z3="2.179913"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.731508"
                                 y3="-1.048885"
                                 z3="3.472658"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.273581"
                                 y3="2.241418"
                                 z3="-2.502189"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.316548"
                                 y3="1.278616"
                                 z3="-3.957148"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.715561"
                                 y3="0.926008"
                                 z3="-3.233561"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.863295"
                                 y3="1.861353"
                                 z3="-0.457965"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.829156"
                                 y3="0.47026"
                                 z3="-0.839328"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.791666"
                                 y3="-2.517426"
                                 z3="-0.842578"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.873155"
                                 y3="0.512333"
                                 z3="-1.75369"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.950022"
                                 y3="-1.382363"
                                 z3="-1.987899"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.737274"
                                 y3="0.481631"
                                 z3="2.804829"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.263012"
                                 y3="-3.578153"
                                 z3="-2.129249"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.007317"
                                 y3="-0.726404"
                                 z3="1.041981"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.258319"
                                 y3="-0.497479"
                                 z3="-0.493657"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.76622"
                                 y3="1.215634"
                                 z3="-0.740072"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.617018"
                                 y3="1.176351"
                                 z3="1.685275"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.126167"
                                 y3="0.366692"
                                 z3="0.420297"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.086321"
                                 y3="-3.314458"
                                 z3="0.017088"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.966265"
                                 y3="0.950277"
                                 z3="-0.466509"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.267231"
                                 y3="1.67183"
                                 z3="1.355641"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.172512"
                                 y3="2.524866"
                                 z3="-2.167527"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.078193"
                                 y3="3.893082"
                                 z3="-2.975601"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.509524"
                                 y3="1.847301"
                                 z3="-1.812197"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.22158"
                                 y3="-2.893936"
                                 z3="2.998384"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.302176"
                                 y3="1.639856"
                                 z3="4.032589"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.353172"
                                 y3="-2.837854"
                                 z3="0.379919"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.980309"
                                 y3="3.179818"
                                 z3="-0.19303"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.469752"
                                 y3="-3.62623"
                                 z3="2.450242"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.347771"
                                 y3="-0.030529"
                                 z3="3.234083"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2506,-2.3967,2.1799;.7315,-1.0489,3.4727;.2736,2.2414,-2.5022;.3165,1.2786,-3.9571;-3.7156,.926,-3.2336;2.8633,1.8614,-.458;3.8292,.4703,-.8393;-1.7917,-2.5174,-.8426;-2.8732,.5123,-1.7537;-2.95,-1.3824,-1.9879;1.7373,.4816,2.8048;-1.263,-3.5782,-2.1292;1.0073,-.7264,1.042;-1.2583,-.4975,-.4937;.7662,1.2156,-.7401;-.617,1.1764,1.6853;-.1262,.3667,.4203;-3.0863,-3.3145,.0171;-3.9663,.9503,-.4665;2.2672,1.6718,1.3556;2.1725,2.5249,-2.1675;-.0782,3.8931,-2.9756;-1.5095,1.8473,-1.8122;-1.2216,-2.8939,2.9984;1.3022,1.6399,4.0326;-.3532,-2.8379,.3799;3.9803,3.1798,-.193;1.4698,-3.6262,2.4502;3.3478,-.0305,3.2341;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">99</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44093246</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01710134</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">0.00405212</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">0.01710134</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00405212</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05093451</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">0.01440141</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="W"
                                 id="a1"
                                 x3="0.244748"
                                 y3="-2.398376"
                                 z3="2.175374"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.693388"
                                 y3="-1.0314"
                                 z3="3.455511"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.275214"
                                 y3="2.245973"
                                 z3="-2.499534"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.316403"
                                 y3="1.295276"
                                 z3="-3.962735"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.724602"
                                 y3="0.93201"
                                 z3="-3.211378"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.873211"
                                 y3="1.859941"
                                 z3="-0.465163"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.837389"
                                 y3="0.469908"
                                 z3="-0.853969"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.790933"
                                 y3="-2.524095"
                                 z3="-0.841626"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.87201"
                                 y3="0.512291"
                                 z3="-1.73958"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.955411"
                                 y3="-1.381202"
                                 z3="-1.9738"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.708446"
                                 y3="0.495414"
                                 z3="2.796225"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.273068"
                                 y3="-3.578726"
                                 z3="-2.137742"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.031865"
                                 y3="-0.746611"
                                 z3="1.023277"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.250242"
                                 y3="-0.50445"
                                 z3="-0.488248"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.77588"
                                 y3="1.206247"
                                 z3="-0.747381"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.566083"
                                 y3="1.150936"
                                 z3="1.699627"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.104061"
                                 y3="0.35131"
                                 z3="0.41714"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.082796"
                                 y3="-3.32254"
                                 z3="0.020031"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.953431"
                                 y3="0.950803"
                                 z3="-0.443182"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.267867"
                                 y3="1.669731"
                                 z3="1.344913"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175054"
                                 y3="2.532149"
                                 z3="-2.168529"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.080162"
                                 y3="3.900193"
                                 z3="-2.961362"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.504184"
                                 y3="1.842686"
                                 z3="-1.80501"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.23537"
                                 y3="-2.89875"
                                 z3="2.983492"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.2651"
                                 y3="1.662814"
                                 z3="4.012639"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.346777"
                                 y3="-2.852799"
                                 z3="0.370844"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.994054"
                                 y3="3.174696"
                                 z3="-0.198042"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.468773"
                                 y3="-3.6217"
                                 z3="2.465983"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.317038"
                                 y3="-0.004833"
                                 z3="3.252925"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2447,-2.3984,2.1754;.6934,-1.0314,3.4555;.2752,2.246,-2.4995;.3164,1.2953,-3.9627;-3.7246,.932,-3.2114;2.8732,1.8599,-.4652;3.8374,.4699,-.854;-1.7909,-2.5241,-.8416;-2.872,.5123,-1.7396;-2.9554,-1.3812,-1.9738;1.7084,.4954,2.7962;-1.2731,-3.5787,-2.1377;1.0319,-.7466,1.0233;-1.2502,-.5044,-.4882;.7759,1.2062,-.7474;-.5661,1.1509,1.6996;-.1041,.3513,.4171;-3.0828,-3.3225,.02;-3.9534,.9508,-.4432;2.2679,1.6697,1.3449;2.1751,2.5321,-2.1685;-.0802,3.9002,-2.9614;-1.5042,1.8427,-1.805;-1.2354,-2.8988,2.9835;1.2651,1.6628,4.0126;-.3468,-2.8528,.3708;3.9941,3.1747,-.198;1.4688,-3.6217,2.466;3.317,-.0048,3.2529;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">100</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44113711</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01969068</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">0.00517347</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">0.01969068</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00517347</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03484878</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">0.01170912</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="W"
                                 id="a1"
                                 x3="0.251204"
                                 y3="-2.401103"
                                 z3="2.165866"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.669637"
                                 y3="-1.023083"
                                 z3="3.439004"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.283381"
                                 y3="2.243328"
                                 z3="-2.503659"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.327665"
                                 y3="1.301098"
                                 z3="-3.971504"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.736473"
                                 y3="0.933986"
                                 z3="-3.196443"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.873839"
                                 y3="1.860271"
                                 z3="-0.460286"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.836204"
                                 y3="0.466624"
                                 z3="-0.842379"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.798589"
                                 y3="-2.525902"
                                 z3="-0.83441"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.87268"
                                 y3="0.513242"
                                 z3="-1.730966"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.968262"
                                 y3="-1.379035"
                                 z3="-1.956965"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.680035"
                                 y3="0.506618"
                                 z3="2.792167"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.292463"
                                 y3="-3.579456"
                                 z3="-2.135028"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.05175"
                                 y3="-0.752139"
                                 z3="1.005129"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.252071"
                                 y3="-0.506771"
                                 z3="-0.481663"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.784534"
                                 y3="1.194904"
                                 z3="-0.75812"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.531235"
                                 y3="1.142297"
                                 z3="1.699775"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.090827"
                                 y3="0.340346"
                                 z3="0.405448"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.086397"
                                 y3="-3.325119"
                                 z3="0.033969"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.939541"
                                 y3="0.96477"
                                 z3="-0.426452"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.266079"
                                 y3="1.679664"
                                 z3="1.347891"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.182384"
                                 y3="2.530657"
                                 z3="-2.165872"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.074798"
                                 y3="3.899543"
                                 z3="-2.955871"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.495194"
                                 y3="1.834062"
                                 z3="-1.809702"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.221387"
                                 y3="-2.916635"
                                 z3="2.969758"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.23072"
                                 y3="1.667335"
                                 z3="4.013086"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.343968"
                                 y3="-2.859653"
                                 z3="0.364816"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.996795"
                                 y3="3.174096"
                                 z3="-0.195131"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.488677"
                                 y3="-3.604208"
                                 z3="2.456342"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.286282"
                                 y3="0.007163"
                                 z3="3.251898"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2512,-2.4011,2.1659;.6696,-1.0231,3.439;.2834,2.2433,-2.5037;.3277,1.3011,-3.9715;-3.7365,.934,-3.1964;2.8738,1.8603,-.4603;3.8362,.4666,-.8424;-1.7986,-2.5259,-.8344;-2.8727,.5132,-1.731;-2.9683,-1.379,-1.957;1.68,.5066,2.7922;-1.2925,-3.5795,-2.135;1.0517,-.7521,1.0051;-1.2521,-.5068,-.4817;.7845,1.1949,-.7581;-.5312,1.1423,1.6998;-.0908,.3403,.4054;-3.0864,-3.3251,.034;-3.9395,.9648,-.4265;2.2661,1.6797,1.3479;2.1824,2.5307,-2.1659;-.0748,3.8995,-2.9559;-1.4952,1.8341,-1.8097;-1.2214,-2.9166,2.9698;1.2307,1.6673,4.0131;-.344,-2.8597,.3648;3.9968,3.1741,-.1951;1.4887,-3.6042,2.4563;3.2863,.0072,3.2519;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">101</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44155460</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02307479</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">0.00536555</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">0.02307479</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00536555</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03116487</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">0.01165007</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="W"
                                 id="a1"
                                 x3="0.257714"
                                 y3="-2.410864"
                                 z3="2.163074"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.652982"
                                 y3="-1.021338"
                                 z3="3.428022"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.29186"
                                 y3="2.250356"
                                 z3="-2.509454"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.342352"
                                 y3="1.315701"
                                 z3="-3.980525"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.732305"
                                 y3="0.929504"
                                 z3="-3.191183"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.872942"
                                 y3="1.865463"
                                 z3="-0.456915"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.832666"
                                 y3="0.469619"
                                 z3="-0.841843"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.804762"
                                 y3="-2.527953"
                                 z3="-0.819747"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.864243"
                                 y3="0.512177"
                                 z3="-1.725531"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.972721"
                                 y3="-1.376075"
                                 z3="-1.937356"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.660542"
                                 y3="0.511636"
                                 z3="2.786782"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.312989"
                                 y3="-3.591997"
                                 z3="-2.115505"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.058044"
                                 y3="-0.765467"
                                 z3="1.000153"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.24683"
                                 y3="-0.505489"
                                 z3="-0.481338"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.797304"
                                 y3="1.190343"
                                 z3="-0.770553"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.540259"
                                 y3="1.157591"
                                 z3="1.67297"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.080741"
                                 y3="0.336334"
                                 z3="0.387852"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.095557"
                                 y3="-3.31583"
                                 z3="0.057774"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.924028"
                                 y3="0.976498"
                                 z3="-0.417736"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.26902"
                                 y3="1.679103"
                                 z3="1.343973"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.186071"
                                 y3="2.545258"
                                 z3="-2.160283"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.075416"
                                 y3="3.907173"
                                 z3="-2.951771"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.483056"
                                 y3="1.829138"
                                 z3="-1.811584"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.194965"
                                 y3="-2.943949"
                                 z3="2.970288"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.203742"
                                 y3="1.666932"
                                 z3="4.01048"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.347297"
                                 y3="-2.87617"
                                 z3="0.371767"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.995007"
                                 y3="3.180466"
                                 z3="-0.190582"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.505109"
                                 y3="-3.590701"
                                 z3="2.443842"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.255117"
                                 y3="-0.010559"
                                 z3="3.245629"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2577,-2.4109,2.1631;.653,-1.0213,3.428;.2919,2.2504,-2.5095;.3424,1.3157,-3.9805;-3.7323,.9295,-3.1912;2.8729,1.8655,-.4569;3.8327,.4696,-.8418;-1.8048,-2.528,-.8197;-2.8642,.5122,-1.7255;-2.9727,-1.3761,-1.9374;1.6605,.5116,2.7868;-1.313,-3.592,-2.1155;1.058,-.7655,1.0002;-1.2468,-.5055,-.4813;.7973,1.1903,-.7706;-.5403,1.1576,1.673;-.0807,.3363,.3879;-3.0956,-3.3158,.0578;-3.924,.9765,-.4177;2.269,1.6791,1.344;2.1861,2.5453,-2.1603;-.0754,3.9072,-2.9518;-1.4831,1.8291,-1.8116;-1.195,-2.9439,2.9703;1.2037,1.6669,4.0105;-.3473,-2.8762,.3718;3.995,3.1805,-.1906;1.5051,-3.5907,2.4438;3.2551,-.0106,3.2456;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">102</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44195962</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02006897</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">0.00599412</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">0.02006897</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00599412</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05086527</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">0.01240081</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="W"
                                 id="a1"
                                 x3="0.261029"
                                 y3="-2.412036"
                                 z3="2.156071"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.623685"
                                 y3="-1.0109"
                                 z3="3.417695"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.296769"
                                 y3="2.247581"
                                 z3="-2.512293"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.346191"
                                 y3="1.321648"
                                 z3="-3.989122"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.745836"
                                 y3="0.937908"
                                 z3="-3.173026"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.877481"
                                 y3="1.863537"
                                 z3="-0.456651"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.83386"
                                 y3="0.463595"
                                 z3="-0.835796"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.809803"
                                 y3="-2.530382"
                                 z3="-0.819591"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.867368"
                                 y3="0.515508"
                                 z3="-1.715698"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.984681"
                                 y3="-1.373628"
                                 z3="-1.92612"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.628819"
                                 y3="0.527333"
                                 z3="2.784444"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.326146"
                                 y3="-3.587765"
                                 z3="-2.123896"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.07666"
                                 y3="-0.772618"
                                 z3="0.987168"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.247843"
                                 y3="-0.510169"
                                 z3="-0.475241"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.804059"
                                 y3="1.177444"
                                 z3="-0.780082"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.489393"
                                 y3="1.136548"
                                 z3="1.682109"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.065427"
                                 y3="0.321848"
                                 z3="0.379917"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.094377"
                                 y3="-3.322807"
                                 z3="0.061626"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.912813"
                                 y3="0.98728"
                                 z3="-0.399712"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.26705"
                                 y3="1.691191"
                                 z3="1.34372"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.190813"
                                 y3="2.542311"
                                 z3="-2.162559"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.071576"
                                 y3="3.906402"
                                 z3="-2.945934"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.477284"
                                 y3="1.821809"
                                 z3="-1.812739"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.190977"
                                 y3="-2.964419"
                                 z3="2.960657"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.172419"
                                 y3="1.680698"
                                 z3="4.010625"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.345017"
                                 y3="-2.879865"
                                 z3="0.362488"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.004627"
                                 y3="3.175537"
                                 z3="-0.194412"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.525221"
                                 y3="-3.578286"
                                 z3="2.443325"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.22516"
                                 y3="0.011599"
                                 z3="3.253725"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.261,-2.412,2.1561;.6237,-1.0109,3.4177;.2968,2.2476,-2.5123;.3462,1.3216,-3.9891;-3.7458,.9379,-3.173;2.8775,1.8635,-.4567;3.8339,.4636,-.8358;-1.8098,-2.5304,-.8196;-2.8674,.5155,-1.7157;-2.9847,-1.3736,-1.9261;1.6288,.5273,2.7844;-1.3261,-3.5878,-2.1239;1.0767,-.7726,.9872;-1.2478,-.5102,-.4752;.8041,1.1774,-.7801;-.4894,1.1365,1.6821;-.0654,.3218,.3799;-3.0944,-3.3228,.0616;-3.9128,.9873,-.3997;2.267,1.6912,1.3437;2.1908,2.5423,-2.1626;-.0716,3.9064,-2.9459;-1.4773,1.8218,-1.8127;-1.191,-2.9644,2.9607;1.1724,1.6807,4.0106;-.345,-2.8799,.3625;4.0046,3.1755,-.1944;1.5252,-3.5783,2.4433;3.2252,.0116,3.2537;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">103</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44256567</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02256314</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">0.00578636</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">0.02256314</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00578636</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04757195</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">0.01047086</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="W"
                                 id="a1"
                                 x3="0.25884"
                                 y3="-2.415365"
                                 z3="2.160082"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.596114"
                                 y3="-1.002233"
                                 z3="3.421287"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.299901"
                                 y3="2.249597"
                                 z3="-2.516137"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.34975"
                                 y3="1.332765"
                                 z3="-3.999726"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.748501"
                                 y3="0.943441"
                                 z3="-3.166235"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.883803"
                                 y3="1.870598"
                                 z3="-0.458066"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.841263"
                                 y3="0.470652"
                                 z3="-0.835093"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.816829"
                                 y3="-2.533349"
                                 z3="-0.820275"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.868977"
                                 y3="0.519113"
                                 z3="-1.71134"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.994492"
                                 y3="-1.374561"
                                 z3="-1.921762"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.603065"
                                 y3="0.540257"
                                 z3="2.785972"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.335545"
                                 y3="-3.586792"
                                 z3="-2.129674"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.082558"
                                 y3="-0.782275"
                                 z3="0.986792"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.247623"
                                 y3="-0.515805"
                                 z3="-0.476668"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.812534"
                                 y3="1.162483"
                                 z3="-0.792055"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.441821"
                                 y3="1.116462"
                                 z3="1.681926"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.051243"
                                 y3="0.305924"
                                 z3="0.368709"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.099274"
                                 y3="-3.326826"
                                 z3="0.05967"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.908319"
                                 y3="0.99699"
                                 z3="-0.394161"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.26945"
                                 y3="1.705794"
                                 z3="1.341021"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.190055"
                                 y3="2.551672"
                                 z3="-2.166656"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.074877"
                                 y3="3.909168"
                                 z3="-2.94126"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.473206"
                                 y3="1.815721"
                                 z3="-1.813483"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.19008"
                                 y3="-2.992204"
                                 z3="2.97579"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.165399"
                                 y3="1.692585"
                                 z3="4.020347"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.354997"
                                 y3="-2.885507"
                                 z3="0.363591"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.012882"
                                 y3="3.183039"
                                 z3="-0.201847"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.542859"
                                 y3="-3.57524"
                                 z3="2.449227"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.202611"
                                 y3="0.010796"
                                 z3="3.250722"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2588,-2.4154,2.1601;.5961,-1.0022,3.4213;.2999,2.2496,-2.5161;.3498,1.3328,-3.9997;-3.7485,.9434,-3.1662;2.8838,1.8706,-.4581;3.8413,.4707,-.8351;-1.8168,-2.5333,-.8203;-2.869,.5191,-1.7113;-2.9945,-1.3746,-1.9218;1.6031,.5403,2.786;-1.3355,-3.5868,-2.1297;1.0826,-.7823,.9868;-1.2476,-.5158,-.4767;.8125,1.1625,-.7921;-.4418,1.1165,1.6819;-.0512,.3059,.3687;-3.0993,-3.3268,.0597;-3.9083,.997,-.3942;2.2694,1.7058,1.341;2.1901,2.5517,-2.1667;-.0749,3.9092,-2.9413;-1.4732,1.8157,-1.8135;-1.1901,-2.9922,2.9758;1.1654,1.6926,4.0203;-.355,-2.8855,.3636;4.0129,3.183,-.2018;1.5429,-3.5752,2.4492;3.2026,.0108,3.2507;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">104</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44336162</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02165841</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">0.00565813</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">0.02165841</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00565813</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02622755</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">0.00912841</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="W"
                                 id="a1"
                                 x3="0.258273"
                                 y3="-2.418344"
                                 z3="2.160563"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.573374"
                                 y3="-0.992156"
                                 z3="3.412867"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.303656"
                                 y3="2.25322"
                                 z3="-2.517105"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.354139"
                                 y3="1.352613"
                                 z3="-4.010515"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.750673"
                                 y3="0.945598"
                                 z3="-3.158639"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.888929"
                                 y3="1.871995"
                                 z3="-0.459408"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.846702"
                                 y3="0.473129"
                                 z3="-0.840793"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.823373"
                                 y3="-2.537656"
                                 z3="-0.815917"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.868215"
                                 y3="0.518497"
                                 z3="-1.706318"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.003656"
                                 y3="-1.374813"
                                 z3="-1.91096"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.58247"
                                 y3="0.549384"
                                 z3="2.782583"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.344751"
                                 y3="-3.585722"
                                 z3="-2.130111"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.096157"
                                 y3="-0.787723"
                                 z3="0.979371"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.248839"
                                 y3="-0.522146"
                                 z3="-0.470729"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.822406"
                                 y3="1.146645"
                                 z3="-0.805379"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.415594"
                                 y3="1.110921"
                                 z3="1.675762"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.040337"
                                 y3="0.294064"
                                 z3="0.358412"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.106392"
                                 y3="-3.334336"
                                 z3="0.060341"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.900509"
                                 y3="1.00398"
                                 z3="-0.386249"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.27873"
                                 y3="1.705131"
                                 z3="1.337927"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.192031"
                                 y3="2.558107"
                                 z3="-2.165984"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.07673"
                                 y3="3.915834"
                                 z3="-2.92489"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.466412"
                                 y3="1.80763"
                                 z3="-1.814121"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.182889"
                                 y3="-3.010955"
                                 z3="2.979099"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.145493"
                                 y3="1.701634"
                                 z3="4.01761"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.362047"
                                 y3="-2.895849"
                                 z3="0.366933"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.019035"
                                 y3="3.184051"
                                 z3="-0.204024"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.555078"
                                 y3="-3.561785"
                                 z3="2.455424"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.179243"
                                 y3="0.015954"
                                 z3="3.254955"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2583,-2.4183,2.1606;.5734,-.9922,3.4129;.3037,2.2532,-2.5171;.3541,1.3526,-4.0105;-3.7507,.9456,-3.1586;2.8889,1.872,-.4594;3.8467,.4731,-.8408;-1.8234,-2.5377,-.8159;-2.8682,.5185,-1.7063;-3.0037,-1.3748,-1.911;1.5825,.5494,2.7826;-1.3448,-3.5857,-2.1301;1.0962,-.7877,.9794;-1.2488,-.5221,-.4707;.8224,1.1466,-.8054;-.4156,1.1109,1.6758;-.0403,.2941,.3584;-3.1064,-3.3343,.0603;-3.9005,1.004,-.3862;2.2787,1.7051,1.3379;2.192,2.5581,-2.166;-.0767,3.9158,-2.9249;-1.4664,1.8076,-1.8141;-1.1829,-3.011,2.9791;1.1455,1.7016,4.0176;-.362,-2.8958,.3669;4.019,3.1841,-.204;1.5551,-3.5618,2.4554;3.1792,.016,3.255;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">105</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44355644</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02447557</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">0.00610909</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">0.02447557</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00610909</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03075515</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">0.01057074</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="W"
                                 id="a1"
                                 x3="0.260219"
                                 y3="-2.420754"
                                 z3="2.163367"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.546724"
                                 y3="-0.976852"
                                 z3="3.404103"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.305042"
                                 y3="2.26386"
                                 z3="-2.51334"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.357023"
                                 y3="1.383368"
                                 z3="-4.018701"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.738499"
                                 y3="0.941482"
                                 z3="-3.167652"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.893742"
                                 y3="1.871619"
                                 z3="-0.461361"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.849169"
                                 y3="0.4734"
                                 z3="-0.8515"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.832751"
                                 y3="-2.542956"
                                 z3="-0.809111"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.864351"
                                 y3="0.51476"
                                 z3="-1.710242"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.004438"
                                 y3="-1.378137"
                                 z3="-1.910402"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.571987"
                                 y3="0.554452"
                                 z3="2.779643"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.365661"
                                 y3="-3.60371"
                                 z3="-2.117322"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.101016"
                                 y3="-0.792546"
                                 z3="0.976808"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.249198"
                                 y3="-0.526979"
                                 z3="-0.472679"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.830503"
                                 y3="1.133633"
                                 z3="-0.815158"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.408208"
                                 y3="1.109572"
                                 z3="1.665883"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.035569"
                                 y3="0.286432"
                                 z3="0.35061"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.119451"
                                 y3="-3.324503"
                                 z3="0.074945"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.902166"
                                 y3="1.002676"
                                 z3="-0.395476"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.286677"
                                 y3="1.700138"
                                 z3="1.334182"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.19241"
                                 y3="2.5702"
                                 z3="-2.161214"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.079283"
                                 y3="3.930628"
                                 z3="-2.89947"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.461763"
                                 y3="1.803884"
                                 z3="-1.812286"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.16424"
                                 y3="-3.04099"
                                 z3="2.992576"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.139911"
                                 y3="1.711623"
                                 z3="4.011891"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.372857"
                                 y3="-2.903951"
                                 z3="0.374529"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.027721"
                                 y3="3.180004"
                                 z3="-0.203074"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.579411"
                                 y3="-3.540113"
                                 z3="2.452341"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.162181"
                                 y3="0.006658"
                                 z3="3.258808"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)16-2(5,6)18-27(10,11)20-29(14,15)21-28(12,13)19-26(8,9,17-1)22(1)25(7,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3O1SiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2602,-2.4208,2.1634;.5467,-.9769,3.4041;.305,2.2639,-2.5133;.357,1.3834,-4.0187;-3.7385,.9415,-3.1677;2.8937,1.8716,-.4614;3.8492,.4734,-.8515;-1.8328,-2.543,-.8091;-2.8644,.5148,-1.7102;-3.0044,-1.3781,-1.9104;1.572,.5545,2.7796;-1.3657,-3.6037,-2.1173;1.101,-.7925,.9768;-1.2492,-.527,-.4727;.8305,1.1336,-.8152;-.4082,1.1096,1.6659;-.0356,.2864,.3506;-3.1195,-3.3245,.0749;-3.9022,1.0027,-.3955;2.2867,1.7001,1.3342;2.1924,2.5702,-2.1612;-.0793,3.9306,-2.8995;-1.4618,1.8039,-1.8123;-1.1642,-3.041,2.9926;1.1399,1.7116,4.0119;-.3729,-2.904,.3745;4.0277,3.18,-.2031;1.5794,-3.5401,2.4523;3.1622,.0067,3.2588;/R:/0/N:6,11,7,27,25,29,16,4,22,24,28,5,19,12,18,20,21,2,23,26,10,15,13,14,17,3,1,9,8/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(26,27)(28,29)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">106</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44366522</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02481806</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">0.00638616</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">0.02481806</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00638616</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02782409</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">0.00966666</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="W"
                                 id="a1"
                                 x3="0.261706"
                                 y3="-2.422532"
                                 z3="2.160927"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.519313"
                                 y3="-0.970187"
                                 z3="3.398703"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.311102"
                                 y3="2.264226"
                                 z3="-2.514079"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.365091"
                                 y3="1.395297"
                                 z3="-4.026163"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.744953"
                                 y3="0.943129"
                                 z3="-3.15424"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.900085"
                                 y3="1.874764"
                                 z3="-0.460888"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.85641"
                                 y3="0.476686"
                                 z3="-0.850542"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.838201"
                                 y3="-2.547178"
                                 z3="-0.806055"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.864568"
                                 y3="0.516473"
                                 z3="-1.700683"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.01592"
                                 y3="-1.377593"
                                 z3="-1.895166"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.546062"
                                 y3="0.566105"
                                 z3="2.774471"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.374994"
                                 y3="-3.602313"
                                 z3="-2.120159"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.11331"
                                 y3="-0.808031"
                                 z3="0.970106"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.24749"
                                 y3="-0.531217"
                                 z3="-0.469829"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.844217"
                                 y3="1.117995"
                                 z3="-0.824194"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.381401"
                                 y3="1.105071"
                                 z3="1.656505"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.019921"
                                 y3="0.273193"
                                 z3="0.341023"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.120365"
                                 y3="-3.33422"
                                 z3="0.079678"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.891797"
                                 y3="1.01381"
                                 z3="-0.381202"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.286875"
                                 y3="1.707163"
                                 z3="1.329888"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.195128"
                                 y3="2.577062"
                                 z3="-2.160204"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.080938"
                                 y3="3.931942"
                                 z3="-2.888215"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.454572"
                                 y3="1.794481"
                                 z3="-1.8122"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.158098"
                                 y3="-3.054078"
                                 z3="2.992361"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.117308"
                                 y3="1.723387"
                                 z3="4.008025"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.377369"
                                 y3="-2.906646"
                                 z3="0.375056"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.03517"
                                 y3="3.183402"
                                 z3="-0.205916"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.589753"
                                 y3="-3.533597"
                                 z3="2.448124"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.134357"
                                 y3="0.010305"
                                 z3="3.255569"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-1;;;;;;;;;;;;;;;;;;;;;;/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-22(1)26(7,8,16-1)19-28(11,12)21-29(13,14,24(25)28)20-27(9,10,18-2)23(2)25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;1;3;8;9/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1.1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1O3O3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1s11;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2617,-2.4225,2.1609;.5193,-.9702,3.3987;.3111,2.2642,-2.5141;.3651,1.3953,-4.0262;-3.745,.9431,-3.1542;2.9001,1.8748,-.4609;3.8564,.4767,-.8505;-1.8382,-2.5472,-.8061;-2.8646,.5165,-1.7007;-3.0159,-1.3776,-1.8952;1.5461,.5661,2.7745;-1.375,-3.6023,-2.1202;1.1133,-.808,.9701;-1.2475,-.5312,-.4698;.8442,1.118,-.8242;-.3814,1.1051,1.6565;-.0199,.2732,.341;-3.1204,-3.3342,.0797;-3.8918,1.0138,-.3812;2.2869,1.7072,1.3299;2.1951,2.5771,-2.1602;-.0809,3.9319,-2.8882;-1.4546,1.7945,-1.8122;-1.1581,-3.0541,2.9924;1.1173,1.7234,4.008;-.3774,-2.9066,.3751;4.0352,3.1834,-.2059;1.5898,-3.5336,2.4481;3.1344,.0103,3.2556;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,23,26,10,15,13,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,22.3,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">107</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44416232</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02215239</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">0.00638106</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">0.02215239</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00638106</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04041817</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">0.01113529</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="W"
                                 id="a1"
                                 x3="0.256577"
                                 y3="-2.414577"
                                 z3="2.161017"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.497015"
                                 y3="-0.960163"
                                 z3="3.41455"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.315376"
                                 y3="2.264759"
                                 z3="-2.506322"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.366251"
                                 y3="1.397594"
                                 z3="-4.020178"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.747417"
                                 y3="0.942183"
                                 z3="-3.151639"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.918571"
                                 y3="1.884645"
                                 z3="-0.45987"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.880331"
                                 y3="0.490652"
                                 z3="-0.85284"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.844418"
                                 y3="-2.552329"
                                 z3="-0.807345"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.865688"
                                 y3="0.517214"
                                 z3="-1.69795"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.022174"
                                 y3="-1.384476"
                                 z3="-1.898923"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.539118"
                                 y3="0.579527"
                                 z3="2.777653"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.373587"
                                 y3="-3.607897"
                                 z3="-2.118832"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.113881"
                                 y3="-0.825436"
                                 z3="0.980927"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.246151"
                                 y3="-0.53623"
                                 z3="-0.477076"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.862099"
                                 y3="1.105318"
                                 z3="-0.819702"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.401718"
                                 y3="1.08893"
                                 z3="1.638845"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="-0.010023"
                                 y3="0.253662"
                                 z3="0.329308"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.126607"
                                 y3="-3.340903"
                                 z3="0.076101"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.892808"
                                 y3="1.010881"
                                 z3="-0.376176"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.298883"
                                 y3="1.718561"
                                 z3="1.319637"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.194104"
                                 y3="2.59018"
                                 z3="-2.158964"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.091938"
                                 y3="3.930913"
                                 z3="-2.871294"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.455188"
                                 y3="1.788262"
                                 z3="-1.805598"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.162469"
                                 y3="-3.052914"
                                 z3="2.990053"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.134945"
                                 y3="1.744266"
                                 z3="4.012934"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.388737"
                                 y3="-2.89599"
                                 z3="0.381716"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.048214"
                                 y3="3.201157"
                                 z3="-0.218293"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.590128"
                                 y3="-3.520775"
                                 z3="2.445803"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.118727"
                                 y3="-0.030114"
                                 z3="3.233158"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2566,-2.4146,2.161;.497,-.9602,3.4146;.3154,2.2648,-2.5063;.3663,1.3976,-4.0202;-3.7474,.9422,-3.1516;2.9186,1.8846,-.4599;3.8803,.4907,-.8528;-1.8444,-2.5523,-.8073;-2.8657,.5172,-1.698;-3.0222,-1.3845,-1.8989;1.5391,.5795,2.7777;-1.3736,-3.6079,-2.1188;1.1139,-.8254,.9809;-1.2462,-.5362,-.4771;.8621,1.1053,-.8197;-.4017,1.0889,1.6388;-.01,.2537,.3293;-3.1266,-3.3409,.0761;-3.8928,1.0109,-.3762;2.2989,1.7186,1.3196;2.1941,2.5902,-2.159;-.0919,3.9309,-2.8713;-1.4552,1.7883,-1.8056;-1.1625,-3.0529,2.9901;1.1349,1.7443,4.0129;-.3887,-2.896,.3817;4.0482,3.2012,-.2183;1.5901,-3.5208,2.4458;3.1187,-.0301,3.2332;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">108</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44535196</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01559836</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">0.00479399</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">0.01559836</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00479399</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03116875</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">0.01255569</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="W"
                                 id="a1"
                                 x3="0.24805"
                                 y3="-2.42773"
                                 z3="2.166978"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.488459"
                                 y3="-0.961518"
                                 z3="3.412559"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.322865"
                                 y3="2.269621"
                                 z3="-2.509084"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.382197"
                                 y3="1.407207"
                                 z3="-4.024887"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.751422"
                                 y3="0.944166"
                                 z3="-3.143026"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.933311"
                                 y3="1.90453"
                                 z3="-0.45757"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.910399"
                                 y3="0.520927"
                                 z3="-0.850768"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.854754"
                                 y3="-2.560871"
                                 z3="-0.799276"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.862138"
                                 y3="0.519143"
                                 z3="-1.693667"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.031156"
                                 y3="-1.386506"
                                 z3="-1.883809"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.523123"
                                 y3="0.587572"
                                 z3="2.77275"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.384538"
                                 y3="-3.616634"
                                 z3="-2.110303"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.105391"
                                 y3="-0.851805"
                                 z3="0.98578"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.239777"
                                 y3="-0.54145"
                                 z3="-0.478408"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.881501"
                                 y3="1.093938"
                                 z3="-0.827591"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.393075"
                                 y3="1.084989"
                                 z3="1.617766"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.007904"
                                 y3="0.236822"
                                 z3="0.309868"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.142217"
                                 y3="-3.346073"
                                 z3="0.080335"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.877322"
                                 y3="1.023557"
                                 z3="-0.36605"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.301923"
                                 y3="1.732314"
                                 z3="1.309107"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.193195"
                                 y3="2.614851"
                                 z3="-2.152949"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.108122"
                                 y3="3.931131"
                                 z3="-2.86749"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.446998"
                                 y3="1.779131"
                                 z3="-1.813991"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.162315"
                                 y3="-3.06828"
                                 z3="3.002222"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.136007"
                                 y3="1.760317"
                                 z3="4.005391"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.398382"
                                 y3="-2.909097"
                                 z3="0.390401"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.050149"
                                 y3="3.232326"
                                 z3="-0.217061"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.5776"
                                 y3="-3.530671"
                                 z3="2.452408"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.095442"
                                 y3="-0.055007"
                                 z3="3.211067"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.248,-2.4277,2.167;.4885,-.9615,3.4126;.3229,2.2696,-2.5091;.3822,1.4072,-4.0249;-3.7514,.9442,-3.143;2.9333,1.9045,-.4576;3.9104,.5209,-.8508;-1.8548,-2.5609,-.7993;-2.8621,.5191,-1.6937;-3.0312,-1.3865,-1.8838;1.5231,.5876,2.7727;-1.3845,-3.6166,-2.1103;1.1054,-.8518,.9858;-1.2398,-.5414,-.4784;.8815,1.0939,-.8276;-.3931,1.085,1.6178;.0079,.2368,.3099;-3.1422,-3.3461,.0803;-3.8773,1.0236,-.366;2.3019,1.7323,1.3091;2.1932,2.6149,-2.1529;-.1081,3.9311,-2.8675;-1.447,1.7791,-1.814;-1.1623,-3.0683,3.0022;1.136,1.7603,4.0054;-.3984,-2.9091,.3904;4.0501,3.2323,-.2171;1.5776,-3.5307,2.4524;3.0954,-.055,3.2111;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">109</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44607317</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01423185</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">0.00437021</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">0.01423185</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00437021</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03322152</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">0.01064206</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="W"
                                 id="a1"
                                 x3="0.243797"
                                 y3="-2.433274"
                                 z3="2.169392"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.478675"
                                 y3="-0.962341"
                                 z3="3.410364"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.327732"
                                 y3="2.273012"
                                 z3="-2.514962"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.403052"
                                 y3="1.416601"
                                 z3="-4.032787"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.750866"
                                 y3="0.942838"
                                 z3="-3.135953"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.931081"
                                 y3="1.919828"
                                 z3="-0.452656"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.913427"
                                 y3="0.537663"
                                 z3="-0.840206"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.866026"
                                 y3="-2.567754"
                                 z3="-0.793356"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.858126"
                                 y3="0.519688"
                                 z3="-1.688605"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.041699"
                                 y3="-1.386028"
                                 z3="-1.866994"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.504666"
                                 y3="0.591385"
                                 z3="2.767204"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.395343"
                                 y3="-3.621116"
                                 z3="-2.105602"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.113378"
                                 y3="-0.869204"
                                 z3="0.976792"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.236153"
                                 y3="-0.547944"
                                 z3="-0.479297"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.891717"
                                 y3="1.081854"
                                 z3="-0.842525"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.359853"
                                 y3="1.079729"
                                 z3="1.607698"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.024956"
                                 y3="0.221586"
                                 z3="0.295488"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.154521"
                                 y3="-3.3548"
                                 z3="0.083794"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.862067"
                                 y3="1.040368"
                                 z3="-0.359108"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.296898"
                                 y3="1.748597"
                                 z3="1.310868"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.189997"
                                 y3="2.63623"
                                 z3="-2.143729"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.115485"
                                 y3="3.9310"
                                 z3="-2.874219"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.436629"
                                 y3="1.769828"
                                 z3="-1.823625"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.159679"
                                 y3="-3.074741"
                                 z3="3.015199"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.137982"
                                 y3="1.759468"
                                 z3="4.010552"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.412881"
                                 y3="-2.920803"
                                 z3="0.397634"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.044889"
                                 y3="3.249859"
                                 z3="-0.209052"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.572325"
                                 y3="-3.53649"
                                 z3="2.455535"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.080056"
                                 y3="-0.058136"
                                 z3="3.182858"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2438,-2.4333,2.1694;.4787,-.9623,3.4104;.3277,2.273,-2.515;.4031,1.4166,-4.0328;-3.7509,.9428,-3.136;2.9311,1.9198,-.4527;3.9134,.5377,-.8402;-1.866,-2.5678,-.7934;-2.8581,.5197,-1.6886;-3.0417,-1.386,-1.867;1.5047,.5914,2.7672;-1.3953,-3.6211,-2.1056;1.1134,-.8692,.9768;-1.2362,-.5479,-.4793;.8917,1.0819,-.8425;-.3599,1.0797,1.6077;.025,.2216,.2955;-3.1545,-3.3548,.0838;-3.8621,1.0404,-.3591;2.2969,1.7486,1.3109;2.19,2.6362,-2.1437;-.1155,3.931,-2.8742;-1.4366,1.7698,-1.8236;-1.1597,-3.0747,3.0152;1.138,1.7595,4.0106;-.4129,-2.9208,.3976;4.0449,3.2499,-.2091;1.5723,-3.5365,2.4555;3.0801,-.0581,3.1829;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">110</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44673311</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01303875</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">0.00422495</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">0.01303875</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422495</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03085157</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">0.01229203</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="W"
                                 id="a1"
                                 x3="0.24198"
                                 y3="-2.440804"
                                 z3="2.171832"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.471261"
                                 y3="-0.957716"
                                 z3="3.408197"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.331569"
                                 y3="2.276848"
                                 z3="-2.516752"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.421503"
                                 y3="1.426948"
                                 z3="-4.037611"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.753283"
                                 y3="0.940443"
                                 z3="-3.126325"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.933298"
                                 y3="1.940748"
                                 z3="-0.44557"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.922035"
                                 y3="0.562714"
                                 z3="-0.832839"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.879807"
                                 y3="-2.578846"
                                 z3="-0.784007"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853063"
                                 y3="0.515379"
                                 z3="-1.684173"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.050767"
                                 y3="-1.387669"
                                 z3="-1.850905"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.502413"
                                 y3="0.59052"
                                 z3="2.756614"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.418306"
                                 y3="-3.636882"
                                 z3="-2.09557"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.124685"
                                 y3="-0.89051"
                                 z3="0.967599"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.229727"
                                 y3="-0.561261"
                                 z3="-0.478443"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.902359"
                                 y3="1.071187"
                                 z3="-0.854135"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.338481"
                                 y3="1.076885"
                                 z3="1.589134"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.044908"
                                 y3="0.20442"
                                 z3="0.280019"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.171715"
                                 y3="-3.357641"
                                 z3="0.096003"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.844126"
                                 y3="1.046317"
                                 z3="-0.3491"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.305223"
                                 y3="1.773363"
                                 z3="1.320865"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.18519"
                                 y3="2.658548"
                                 z3="-2.133074"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.126305"
                                 y3="3.931278"
                                 z3="-2.874852"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.426269"
                                 y3="1.756344"
                                 z3="-1.831479"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.187716"
                                 y3="-3.065645"
                                 z3="2.984348"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.140547"
                                 y3="1.76266"
                                 z3="3.997388"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.42863"
                                 y3="-2.937837"
                                 z3="0.406987"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.041818"
                                 y3="3.275022"
                                 z3="-0.200562"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.571914"
                                 y3="-3.539815"
                                 z3="2.459329"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.07279"
                                 y3="-0.0681"
                                 z3="3.177785"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.242,-2.4408,2.1718;.4713,-.9577,3.4082;.3316,2.2768,-2.5168;.4215,1.4269,-4.0376;-3.7533,.9404,-3.1263;2.9333,1.9407,-.4456;3.922,.5627,-.8328;-1.8798,-2.5788,-.784;-2.8531,.5154,-1.6842;-3.0508,-1.3877,-1.8509;1.5024,.5905,2.7566;-1.4183,-3.6369,-2.0956;1.1247,-.8905,.9676;-1.2297,-.5613,-.4784;.9024,1.0712,-.8541;-.3385,1.0769,1.5891;.0449,.2044,.28;-3.1717,-3.3576,.096;-3.8441,1.0463,-.3491;2.3052,1.7734,1.3209;2.1852,2.6585,-2.1331;-.1263,3.9313,-2.8749;-1.4263,1.7563,-1.8315;-1.1877,-3.0656,2.9843;1.1405,1.7627,3.9974;-.4286,-2.9378,.407;4.0418,3.275,-.2006;1.5719,-3.5398,2.4593;3.0728,-.0681,3.1778;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">111</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44671336</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01554433</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">0.00444552</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">0.01554433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00444552</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03136105</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">0.00972314</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="W"
                                 id="a1"
                                 x3="0.235292"
                                 y3="-2.437541"
                                 z3="2.17467"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.454072"
                                 y3="-0.950476"
                                 z3="3.402769"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.331966"
                                 y3="2.282417"
                                 z3="-2.510587"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.421975"
                                 y3="1.439408"
                                 z3="-4.035596"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.758816"
                                 y3="0.944326"
                                 z3="-3.117558"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.944314"
                                 y3="1.937011"
                                 z3="-0.448681"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.924541"
                                 y3="0.554484"
                                 z3="-0.842343"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.877351"
                                 y3="-2.581734"
                                 z3="-0.788382"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.854592"
                                 y3="0.517028"
                                 z3="-1.678634"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.052188"
                                 y3="-1.385381"
                                 z3="-1.845442"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.478398"
                                 y3="0.606858"
                                 z3="2.755102"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.405171"
                                 y3="-3.629054"
                                 z3="-2.10478"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.124115"
                                 y3="-0.899806"
                                 z3="0.961372"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.227659"
                                 y3="-0.561904"
                                 z3="-0.480555"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.910102"
                                 y3="1.057836"
                                 z3="-0.863521"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.329367"
                                 y3="1.067945"
                                 z3="1.58843"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.054498"
                                 y3="0.193375"
                                 z3="0.274687"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.168554"
                                 y3="-3.375145"
                                 z3="0.08062"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.843421"
                                 y3="1.043627"
                                 z3="-0.340151"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.304012"
                                 y3="1.769076"
                                 z3="1.308146"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.184357"
                                 y3="2.669222"
                                 z3="-2.124048"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.12908"
                                 y3="3.937231"
                                 z3="-2.864466"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.423822"
                                 y3="1.757601"
                                 z3="-1.825909"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.170611"
                                 y3="-3.075066"
                                 z3="3.015709"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.132778"
                                 y3="1.777777"
                                 z3="4.001302"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.429897"
                                 y3="-2.939064"
                                 z3="0.408736"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.062891"
                                 y3="3.263354"
                                 z3="-0.207184"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.560866"
                                 y3="-3.53679"
                                 z3="2.474006"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.051653"
                                 y3="-0.059716"
                                 z3="3.15299"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2353,-2.4375,2.1747;.4541,-.9505,3.4028;.332,2.2824,-2.5106;.422,1.4394,-4.0356;-3.7588,.9443,-3.1176;2.9443,1.937,-.4487;3.9245,.5545,-.8423;-1.8774,-2.5817,-.7884;-2.8546,.517,-1.6786;-3.0522,-1.3854,-1.8454;1.4784,.6069,2.7551;-1.4052,-3.6291,-2.1048;1.1241,-.8998,.9614;-1.2277,-.5619,-.4806;.9101,1.0578,-.8635;-.3294,1.0679,1.5884;.0545,.1934,.2747;-3.1686,-3.3751,.0806;-3.8434,1.0436,-.3402;2.304,1.7691,1.3081;2.1844,2.6692,-2.124;-.1291,3.9372,-2.8645;-1.4238,1.7576,-1.8259;-1.1706,-3.0751,3.0157;1.1328,1.7778,4.0013;-.4299,-2.9391,.4087;4.0629,3.2634,-.2072;1.5609,-3.5368,2.474;3.0517,-.0597,3.153;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">112</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44745966</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01123418</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">0.00352386</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">0.01123418</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00352386</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07122424</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">0.01650469</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="W"
                                 id="a1"
                                 x3="0.230948"
                                 y3="-2.419628"
                                 z3="2.192725"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.467309"
                                 y3="-0.949928"
                                 z3="3.42768"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.32754"
                                 y3="2.289795"
                                 z3="-2.503484"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.422957"
                                 y3="1.457977"
                                 z3="-4.03373"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.748509"
                                 y3="0.930202"
                                 z3="-3.142198"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.939543"
                                 y3="1.930865"
                                 z3="-0.448502"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.906541"
                                 y3="0.543234"
                                 z3="-0.855888"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.870062"
                                 y3="-2.578377"
                                 z3="-0.795801"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.861936"
                                 y3="0.508255"
                                 z3="-1.690961"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.047599"
                                 y3="-1.396846"
                                 z3="-1.868765"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.491576"
                                 y3="0.601944"
                                 z3="2.753661"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.373286"
                                 y3="-3.61507"
                                 z3="-2.111984"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.093852"
                                 y3="-0.894389"
                                 z3="0.952412"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.244792"
                                 y3="-0.559544"
                                 z3="-0.483407"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.90446"
                                 y3="1.054238"
                                 z3="-0.86652"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.335507"
                                 y3="1.083047"
                                 z3="1.579799"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.031826"
                                 y3="0.205139"
                                 z3="0.274833"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.161155"
                                 y3="-3.390001"
                                 z3="0.055587"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.869938"
                                 y3="1.032197"
                                 z3="-0.366045"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.308407"
                                 y3="1.753061"
                                 z3="1.308713"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.183244"
                                 y3="2.67645"
                                 z3="-2.113714"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.127155"
                                 y3="3.948959"
                                 z3="-2.844245"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.434027"
                                 y3="1.760705"
                                 z3="-1.822862"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.145952"
                                 y3="-3.057375"
                                 z3="3.086933"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.171462"
                                 y3="1.765013"
                                 z3="4.013849"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.434373"
                                 y3="-2.915029"
                                 z3="0.42306"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.070426"
                                 y3="3.246146"
                                 z3="-0.203437"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.537615"
                                 y3="-3.553158"
                                 z3="2.485292"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.071885"
                                 y3="-0.070982"
                                 z3="3.117698"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2309,-2.4196,2.1927;.4673,-.9499,3.4277;.3275,2.2898,-2.5035;.423,1.458,-4.0337;-3.7485,.9302,-3.1422;2.9395,1.9309,-.4485;3.9065,.5432,-.8559;-1.8701,-2.5784,-.7958;-2.8619,.5083,-1.691;-3.0476,-1.3968,-1.8688;1.4916,.6019,2.7537;-1.3733,-3.6151,-2.112;1.0939,-.8944,.9524;-1.2448,-.5595,-.4834;.9045,1.0542,-.8665;-.3355,1.083,1.5798;.0318,.2051,.2748;-3.1612,-3.39,.0556;-3.8699,1.0322,-.366;2.3084,1.7531,1.3087;2.1832,2.6764,-2.1137;-.1272,3.949,-2.8442;-1.434,1.7607,-1.8229;-1.146,-3.0574,3.0869;1.1715,1.765,4.0138;-.4344,-2.915,.4231;4.0704,3.2461,-.2034;1.5376,-3.5532,2.4853;3.0719,-.071,3.1177;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">113</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44742401</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01242402</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">0.00407222</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">0.01242402</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00407222</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06917607</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">0.01654326</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="W"
                                 id="a1"
                                 x3="0.23051"
                                 y3="-2.435944"
                                 z3="2.174558"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.449002"
                                 y3="-0.943711"
                                 z3="3.39277"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.328078"
                                 y3="2.284687"
                                 z3="-2.499744"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.420024"
                                 y3="1.451371"
                                 z3="-4.030045"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.757087"
                                 y3="0.944707"
                                 z3="-3.113293"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.952003"
                                 y3="1.931721"
                                 z3="-0.451358"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.922345"
                                 y3="0.542833"
                                 z3="-0.851215"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.873619"
                                 y3="-2.583895"
                                 z3="-0.791017"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.854195"
                                 y3="0.513345"
                                 z3="-1.674833"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.048096"
                                 y3="-1.38203"
                                 z3="-1.845556"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.468989"
                                 y3="0.61561"
                                 z3="2.750035"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.39116"
                                 y3="-3.627428"
                                 z3="-2.106578"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.110854"
                                 y3="-0.911686"
                                 z3="0.955075"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.228727"
                                 y3="-0.562473"
                                 z3="-0.478455"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.909602"
                                 y3="1.045695"
                                 z3="-0.874363"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.316597"
                                 y3="1.079638"
                                 z3="1.585899"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.059328"
                                 y3="0.190657"
                                 z3="0.273648"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.165023"
                                 y3="-3.384395"
                                 z3="0.071921"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.845256"
                                 y3="1.033683"
                                 z3="-0.335385"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.304396"
                                 y3="1.765969"
                                 z3="1.301841"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.182066"
                                 y3="2.674443"
                                 z3="-2.112404"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.13609"
                                 y3="3.941156"
                                 z3="-2.84346"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.42187"
                                 y3="1.756168"
                                 z3="-1.819695"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.172617"
                                 y3="-3.070437"
                                 z3="3.017757"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.129917"
                                 y3="1.789001"
                                 z3="3.995518"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.430266"
                                 y3="-2.942641"
                                 z3="0.409815"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.079846"
                                 y3="3.250533"
                                 z3="-0.211731"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.55915"
                                 y3="-3.522846"
                                 z3="2.487164"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.039794"
                                 y3="-0.056832"
                                 z3="3.143832"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2305,-2.4359,2.1746;.449,-.9437,3.3928;.3281,2.2847,-2.4997;.42,1.4514,-4.03;-3.7571,.9447,-3.1133;2.952,1.9317,-.4514;3.9223,.5428,-.8512;-1.8736,-2.5839,-.791;-2.8542,.5133,-1.6748;-3.0481,-1.382,-1.8456;1.469,.6156,2.75;-1.3912,-3.6274,-2.1066;1.1109,-.9117,.9551;-1.2287,-.5625,-.4785;.9096,1.0457,-.8744;-.3166,1.0796,1.5859;.0593,.1907,.2736;-3.165,-3.3844,.0719;-3.8453,1.0337,-.3354;2.3044,1.766,1.3018;2.1821,2.6744,-2.1124;-.1361,3.9412,-2.8435;-1.4219,1.7562,-1.8197;-1.1726,-3.0704,3.0178;1.1299,1.789,3.9955;-.4303,-2.9426,.4098;4.0798,3.2505,-.2117;1.5592,-3.5228,2.4872;3.0398,-.0568,3.1438;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">114</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44785378</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01412739</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">0.00308556</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">0.01412739</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00308556</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01425525</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">0.00491520</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="W"
                                 id="a1"
                                 x3="0.229543"
                                 y3="-2.43335"
                                 z3="2.178951"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.452108"
                                 y3="-0.943133"
                                 z3="3.398402"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.32616"
                                 y3="2.287186"
                                 z3="-2.495917"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.424724"
                                 y3="1.460992"
                                 z3="-4.02968"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.752966"
                                 y3="0.939739"
                                 z3="-3.120843"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.953326"
                                 y3="1.934025"
                                 z3="-0.449428"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.917449"
                                 y3="0.541783"
                                 z3="-0.852919"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.875721"
                                 y3="-2.585454"
                                 z3="-0.78981"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.85434"
                                 y3="0.509226"
                                 z3="-1.679359"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.048979"
                                 y3="-1.385192"
                                 z3="-1.849211"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.47129"
                                 y3="0.616071"
                                 z3="2.750197"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.386928"
                                 y3="-3.628432"
                                 z3="-2.10342"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.10259"
                                 y3="-0.914728"
                                 z3="0.948316"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.233379"
                                 y3="-0.564687"
                                 z3="-0.479372"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.907604"
                                 y3="1.039476"
                                 z3="-0.882013"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.31617"
                                 y3="1.088118"
                                 z3="1.57635"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.05698"
                                 y3="0.189496"
                                 z3="0.268493"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.169681"
                                 y3="-3.386898"
                                 z3="0.068665"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.848994"
                                 y3="1.030756"
                                 z3="-0.342831"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.309135"
                                 y3="1.76933"
                                 z3="1.305158"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.178919"
                                 y3="2.682768"
                                 z3="-2.103957"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.140974"
                                 y3="3.944336"
                                 z3="-2.833713"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.422299"
                                 y3="1.752752"
                                 z3="-1.822092"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.170122"
                                 y3="-3.066304"
                                 z3="3.029448"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.144172"
                                 y3="1.786025"
                                 z3="4.001798"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.43615"
                                 y3="-2.941589"
                                 z3="0.416115"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.087021"
                                 y3="3.247339"
                                 z3="-0.208976"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.558516"
                                 y3="-3.520095"
                                 z3="2.489999"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.042467"
                                 y3="-0.062656"
                                 z3="3.132349"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2295,-2.4333,2.179;.4521,-.9431,3.3984;.3262,2.2872,-2.4959;.4247,1.461,-4.0297;-3.753,.9397,-3.1208;2.9533,1.934,-.4494;3.9174,.5418,-.8529;-1.8757,-2.5855,-.7898;-2.8543,.5092,-1.6794;-3.049,-1.3852,-1.8492;1.4713,.6161,2.7502;-1.3869,-3.6284,-2.1034;1.1026,-.9147,.9483;-1.2334,-.5647,-.4794;.9076,1.0395,-.882;-.3162,1.0881,1.5763;.057,.1895,.2685;-3.1697,-3.3869,.0687;-3.849,1.0308,-.3428;2.3091,1.7693,1.3052;2.1789,2.6828,-2.104;-.141,3.9443,-2.8337;-1.4223,1.7528,-1.8221;-1.1701,-3.0663,3.0294;1.1442,1.786,4.0018;-.4361,-2.9416,.4161;4.087,3.2473,-.209;1.5585,-3.5201,2.49;3.0425,-.0627,3.1323;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">115</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44820389</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01319954</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">0.00277818</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">0.01319954</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277818</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01446760</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">0.00429471</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="W"
                                 id="a1"
                                 x3="0.230298"
                                 y3="-2.43024"
                                 z3="2.179526"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.449765"
                                 y3="-0.941013"
                                 z3="3.394005"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.328208"
                                 y3="2.287815"
                                 z3="-2.492743"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.431735"
                                 y3="1.464965"
                                 z3="-4.02788"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.756782"
                                 y3="0.936904"
                                 z3="-3.118383"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.958311"
                                 y3="1.937644"
                                 z3="-0.446867"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.91449"
                                 y3="0.541197"
                                 z3="-0.851339"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.87584"
                                 y3="-2.583958"
                                 z3="-0.788317"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.856205"
                                 y3="0.504785"
                                 z3="-1.677988"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.052714"
                                 y3="-1.389593"
                                 z3="-1.850803"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.466609"
                                 y3="0.622317"
                                 z3="2.748556"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.386399"
                                 y3="-3.62385"
                                 z3="-2.10461"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.09838"
                                 y3="-0.919436"
                                 z3="0.939567"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.237644"
                                 y3="-0.567727"
                                 z3="-0.480916"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.904731"
                                 y3="1.037437"
                                 z3="-0.889414"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.312748"
                                 y3="1.085639"
                                 z3="1.563454"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.053189"
                                 y3="0.1874"
                                 z3="0.262444"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.170525"
                                 y3="-3.385663"
                                 z3="0.067979"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.848985"
                                 y3="1.026746"
                                 z3="-0.339948"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.309846"
                                 y3="1.772368"
                                 z3="1.304517"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.182288"
                                 y3="2.688463"
                                 z3="-2.097719"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.137056"
                                 y3="3.947094"
                                 z3="-2.826262"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.424573"
                                 y3="1.750047"
                                 z3="-1.82069"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.165712"
                                 y3="-3.066754"
                                 z3="3.043915"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.144504"
                                 y3="1.788039"
                                 z3="4.004155"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.4387"
                                 y3="-2.943197"
                                 z3="0.414307"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.097263"
                                 y3="3.245481"
                                 z3="-0.208289"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.557486"
                                 y3="-3.530437"
                                 z3="2.494504"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.042077"
                                 y3="-0.055574"
                                 z3="3.125938"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2303,-2.4302,2.1795;.4498,-.941,3.394;.3282,2.2878,-2.4927;.4317,1.465,-4.0279;-3.7568,.9369,-3.1184;2.9583,1.9376,-.4469;3.9145,.5412,-.8513;-1.8758,-2.584,-.7883;-2.8562,.5048,-1.678;-3.0527,-1.3896,-1.8508;1.4666,.6223,2.7486;-1.3864,-3.6239,-2.1046;1.0984,-.9194,.9396;-1.2376,-.5677,-.4809;.9047,1.0374,-.8894;-.3127,1.0856,1.5635;.0532,.1874,.2624;-3.1705,-3.3857,.068;-3.849,1.0267,-.3399;2.3098,1.7724,1.3045;2.1823,2.6885,-2.0977;-.1371,3.9471,-2.8263;-1.4246,1.75,-1.8207;-1.1657,-3.0668,3.0439;1.1445,1.788,4.0042;-.4387,-2.9432,.4143;4.0973,3.2455,-.2083;1.5575,-3.5304,2.4945;3.0421,-.0556,3.1259;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">116</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44844868</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00724571</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">0.00223471</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">0.00724571</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223471</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01474083</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">0.00434421</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="W"
                                 id="a1"
                                 x3="0.230366"
                                 y3="-2.429173"
                                 z3="2.178719"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.444686"
                                 y3="-0.936229"
                                 z3="3.390394"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.327924"
                                 y3="2.289233"
                                 z3="-2.487416"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.436083"
                                 y3="1.473259"
                                 z3="-4.025849"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.758162"
                                 y3="0.935659"
                                 z3="-3.11613"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.96456"
                                 y3="1.940657"
                                 z3="-0.446044"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.913349"
                                 y3="0.539223"
                                 z3="-0.852713"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.878982"
                                 y3="-2.587169"
                                 z3="-0.786896"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.855946"
                                 y3="0.501662"
                                 z3="-1.677326"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.055346"
                                 y3="-1.392044"
                                 z3="-1.850782"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.460902"
                                 y3="0.628807"
                                 z3="2.746789"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.389759"
                                 y3="-3.627829"
                                 z3="-2.102587"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.098069"
                                 y3="-0.926043"
                                 z3="0.932191"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.238497"
                                 y3="-0.571161"
                                 z3="-0.482101"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.907715"
                                 y3="1.029788"
                                 z3="-0.895613"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.308682"
                                 y3="1.085018"
                                 z3="1.558243"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.057192"
                                 y3="0.18141"
                                 z3="0.256047"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.175292"
                                 y3="-3.387748"
                                 z3="0.069214"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.846123"
                                 y3="1.023861"
                                 z3="-0.337323"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.311588"
                                 y3="1.777446"
                                 z3="1.302674"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.181386"
                                 y3="2.696907"
                                 z3="-2.089117"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.140657"
                                 y3="3.949073"
                                 z3="-2.814111"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.42354"
                                 y3="1.746049"
                                 z3="-1.821029"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.16318"
                                 y3="-3.065373"
                                 z3="3.042072"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.143283"
                                 y3="1.793404"
                                 z3="4.004123"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.441502"
                                 y3="-2.947908"
                                 z3="0.416689"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.112004"
                                 y3="3.241173"
                                 z3="-0.20779"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.557603"
                                 y3="-3.522552"
                                 z3="2.495257"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.034258"
                                 y3="-0.052499"
                                 z3="3.121115"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2304,-2.4292,2.1787;.4447,-.9362,3.3904;.3279,2.2892,-2.4874;.4361,1.4733,-4.0258;-3.7582,.9357,-3.1161;2.9646,1.9407,-.446;3.9133,.5392,-.8527;-1.879,-2.5872,-.7869;-2.8559,.5017,-1.6773;-3.0553,-1.392,-1.8508;1.4609,.6288,2.7468;-1.3898,-3.6278,-2.1026;1.0981,-.926,.9322;-1.2385,-.5712,-.4821;.9077,1.0298,-.8956;-.3087,1.085,1.5582;.0572,.1814,.256;-3.1753,-3.3877,.0692;-3.8461,1.0239,-.3373;2.3116,1.7774,1.3027;2.1814,2.6969,-2.0891;-.1407,3.9491,-2.8141;-1.4235,1.746,-1.821;-1.1632,-3.0654,3.0421;1.1433,1.7934,4.0041;-.4415,-2.9479,.4167;4.112,3.2412,-.2078;1.5576,-3.5226,2.4953;3.0343,-.0525,3.1211;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">117</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44860778</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00690242</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">0.00166978</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">0.00690242</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166978</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01645458</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">0.00477136</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="W"
                                 id="a1"
                                 x3="0.229905"
                                 y3="-2.428638"
                                 z3="2.179016"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.441124"
                                 y3="-0.930856"
                                 z3="3.386002"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.327828"
                                 y3="2.291483"
                                 z3="-2.481433"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.440779"
                                 y3="1.483997"
                                 z3="-4.023942"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.758422"
                                 y3="0.933007"
                                 z3="-3.114799"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.971601"
                                 y3="1.945239"
                                 z3="-0.445832"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.911691"
                                 y3="0.538742"
                                 z3="-0.85624"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.88224"
                                 y3="-2.590937"
                                 z3="-0.785469"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.855591"
                                 y3="0.497567"
                                 z3="-1.676687"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.057767"
                                 y3="-1.395553"
                                 z3="-1.850712"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.456739"
                                 y3="0.634832"
                                 z3="2.743871"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.393839"
                                 y3="-3.632054"
                                 z3="-2.101118"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.097808"
                                 y3="-0.933775"
                                 z3="0.92574"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.23997"
                                 y3="-0.575564"
                                 z3="-0.483378"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.910621"
                                 y3="1.022035"
                                 z3="-0.902497"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.302047"
                                 y3="1.084169"
                                 z3="1.550744"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.060521"
                                 y3="0.175642"
                                 z3="0.249429"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.18014"
                                 y3="-3.389672"
                                 z3="0.070206"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.84464"
                                 y3="1.02002"
                                 z3="-0.336072"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.313809"
                                 y3="1.782854"
                                 z3="1.29948"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.180826"
                                 y3="2.70776"
                                 z3="-2.080135"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.145122"
                                 y3="3.952011"
                                 z3="-2.798859"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.42371"
                                 y3="1.742104"
                                 z3="-1.820549"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.165022"
                                 y3="-3.062379"
                                 z3="3.041926"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.141366"
                                 y3="1.799321"
                                 z3="4.001507"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.445827"
                                 y3="-2.953106"
                                 z3="0.419555"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.128459"
                                 y3="3.237245"
                                 z3="-0.206597"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.557865"
                                 y3="-3.519114"
                                 z3="2.499875"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.028694"
                                 y3="-0.049478"
                                 z3="3.117668"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-2;;;;;;;;;;;;;;;;;;;;;;+1/rMo2O22SiW4/c3-1(4)15-2(5,6)18-27(9,10)21-29(13,14)22-28(11,12)20-26(7,8,17-1)19-25(16-1,23(2)27)24(28)29">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;3;8;9;1/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3.1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3O3OSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3s6;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2299,-2.4286,2.179;.4411,-.9309,3.386;.3278,2.2915,-2.4814;.4408,1.484,-4.0239;-3.7584,.933,-3.1148;2.9716,1.9452,-.4458;3.9117,.5387,-.8562;-1.8822,-2.5909,-.7855;-2.8556,.4976,-1.6767;-3.0578,-1.3956,-1.8507;1.4567,.6348,2.7439;-1.3938,-3.6321,-2.1011;1.0978,-.9338,.9257;-1.24,-.5756,-.4834;.9106,1.022,-.9025;-.302,1.0842,1.5507;.0605,.1756,.2494;-3.1801,-3.3897,.0702;-3.8446,1.02,-.3361;2.3138,1.7829,1.2995;2.1808,2.7078,-2.0801;-.1451,3.952,-2.7989;-1.4237,1.7421,-1.8205;-1.165,-3.0624,3.0419;1.1414,1.7993,4.0015;-.4458,-2.9531,.4196;4.1285,3.2372,-.2066;1.5579,-3.5191,2.4999;3.0287,-.0495,3.1177;/R:/0/N:11,6,25,29,7,27,24,28,4,22,12,18,5,19,20,16,2,21,13,26,23,10,15,14,17,1,3,8,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">118</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44873213</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00624598</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">0.00157559</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">0.00624598</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00157559</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01721411</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">0.00500371</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="W"
                                 id="a1"
                                 x3="0.229411"
                                 y3="-2.427485"
                                 z3="2.178577"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.437507"
                                 y3="-0.925233"
                                 z3="3.381295"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.328363"
                                 y3="2.294061"
                                 z3="-2.475377"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.445517"
                                 y3="1.497757"
                                 z3="-4.023277"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.75904"
                                 y3="0.929871"
                                 z3="-3.113172"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.97924"
                                 y3="1.948783"
                                 z3="-0.445753"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.90981"
                                 y3="0.536881"
                                 z3="-0.859535"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.885113"
                                 y3="-2.594907"
                                 z3="-0.783971"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.855486"
                                 y3="0.493415"
                                 z3="-1.675621"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.060217"
                                 y3="-1.399636"
                                 z3="-1.850073"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.452271"
                                 y3="0.641203"
                                 z3="2.740852"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.397903"
                                 y3="-3.63708"
                                 z3="-2.099283"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.096925"
                                 y3="-0.940882"
                                 z3="0.919817"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.241405"
                                 y3="-0.579669"
                                 z3="-0.484565"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.913479"
                                 y3="1.013873"
                                 z3="-0.90964"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.298218"
                                 y3="1.083544"
                                 z3="1.541499"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.062961"
                                 y3="0.170202"
                                 z3="0.242534"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.183778"
                                 y3="-3.391976"
                                 z3="0.072028"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.843533"
                                 y3="1.016195"
                                 z3="-0.334268"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.315437"
                                 y3="1.788516"
                                 z3="1.296331"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.18069"
                                 y3="2.71732"
                                 z3="-2.069989"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.147942"
                                 y3="3.955711"
                                 z3="-2.781866"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.423641"
                                 y3="1.7387"
                                 z3="-1.820067"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.165947"
                                 y3="-3.059608"
                                 z3="3.043215"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.137854"
                                 y3="1.805868"
                                 z3="3.998229"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.449857"
                                 y3="-2.959341"
                                 z3="0.42144"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.145673"
                                 y3="3.231813"
                                 z3="-0.205458"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.557706"
                                 y3="-3.517453"
                                 z3="2.503615"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.024537"
                                 y3="-0.043545"
                                 z3="3.113183"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2294,-2.4275,2.1786;.4375,-.9252,3.3813;.3284,2.2941,-2.4754;.4455,1.4978,-4.0233;-3.759,.9299,-3.1132;2.9792,1.9488,-.4458;3.9098,.5369,-.8595;-1.8851,-2.5949,-.784;-2.8555,.4934,-1.6756;-3.0602,-1.3996,-1.8501;1.4523,.6412,2.7409;-1.3979,-3.6371,-2.0993;1.0969,-.9409,.9198;-1.2414,-.5797,-.4846;.9135,1.0139,-.9096;-.2982,1.0835,1.5415;.063,.1702,.2425;-3.1838,-3.392,.072;-3.8435,1.0162,-.3343;2.3154,1.7885,1.2963;2.1807,2.7173,-2.07;-.1479,3.9557,-2.7819;-1.4236,1.7387,-1.8201;-1.1659,-3.0596,3.0432;1.1379,1.8059,3.9982;-.4499,-2.9593,.4214;4.1457,3.2318,-.2055;1.5577,-3.5175,2.5036;3.0245,-.0435,3.1132;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">119</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44884178</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00558829</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">0.00154202</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">0.00558829</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00154202</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01982272</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">0.00557217</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="W"
                                 id="a1"
                                 x3="0.227404"
                                 y3="-2.426763"
                                 z3="2.179651"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.433937"
                                 y3="-0.919863"
                                 z3="3.376992"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.328969"
                                 y3="2.298174"
                                 z3="-2.46898"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.450298"
                                 y3="1.515333"
                                 z3="-4.023397"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.758437"
                                 y3="0.925051"
                                 z3="-3.112888"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.987233"
                                 y3="1.95288"
                                 z3="-0.446299"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.908822"
                                 y3="0.536569"
                                 z3="-0.865768"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.888225"
                                 y3="-2.599748"
                                 z3="-0.781931"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.854949"
                                 y3="0.489019"
                                 z3="-1.67509"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.06219"
                                 y3="-1.40438"
                                 z3="-1.848724"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.448175"
                                 y3="0.645972"
                                 z3="2.736345"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.401964"
                                 y3="-3.643887"
                                 z3="-2.096002"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.096292"
                                 y3="-0.948596"
                                 z3="0.914595"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.241901"
                                 y3="-0.583982"
                                 z3="-0.486061"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.917844"
                                 y3="1.0053"
                                 z3="-0.917601"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.29202"
                                 y3="1.082155"
                                 z3="1.532242"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.066636"
                                 y3="0.164699"
                                 z3="0.23497"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.188065"
                                 y3="-3.394871"
                                 z3="0.074089"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.842903"
                                 y3="1.012723"
                                 z3="-0.333967"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.316805"
                                 y3="1.793114"
                                 z3="1.291847"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.17991"
                                 y3="2.729439"
                                 z3="-2.059351"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.152304"
                                 y3="3.960887"
                                 z3="-2.762043"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.423157"
                                 y3="1.734788"
                                 z3="-1.82014"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.168625"
                                 y3="-3.055072"
                                 z3="3.046908"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.13421"
                                 y3="1.81158"
                                 z3="3.992755"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.454677"
                                 y3="-2.965053"
                                 z3="0.425126"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.16238"
                                 y3="3.227378"
                                 z3="-0.203566"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.554874"
                                 y3="-3.517201"
                                 z3="2.509002"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.020925"
                                 y3="-0.038743"
                                 z3="3.107986"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2274,-2.4268,2.1797;.4339,-.9199,3.377;.329,2.2982,-2.469;.4503,1.5153,-4.0234;-3.7584,.9251,-3.1129;2.9872,1.9529,-.4463;3.9088,.5366,-.8658;-1.8882,-2.5997,-.7819;-2.8549,.489,-1.6751;-3.0622,-1.4044,-1.8487;1.4482,.646,2.7363;-1.402,-3.6439,-2.096;1.0963,-.9486,.9146;-1.2419,-.584,-.4861;.9178,1.0053,-.9176;-.292,1.0822,1.5322;.0666,.1647,.235;-3.1881,-3.3949,.0741;-3.8429,1.0127,-.334;2.3168,1.7931,1.2918;2.1799,2.7294,-2.0594;-.1523,3.9609,-2.762;-1.4232,1.7348,-1.8201;-1.1686,-3.0551,3.0469;1.1342,1.8116,3.9928;-.4547,-2.9651,.4251;4.1624,3.2274,-.2036;1.5549,-3.5172,2.509;3.0209,-.0387,3.108;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">120</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">120</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44895826</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00493514</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">0.00148893</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">0.00493514</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01833256</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">0.00536133</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="W"
                                 id="a1"
                                 x3="0.225909"
                                 y3="-2.425678"
                                 z3="2.179876"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.431638"
                                 y3="-0.915557"
                                 z3="3.373205"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.329162"
                                 y3="2.30261"
                                 z3="-2.462038"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.455279"
                                 y3="1.532828"
                                 z3="-4.02251"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.7565"
                                 y3="0.91992"
                                 z3="-3.113571"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.994532"
                                 y3="1.955605"
                                 z3="-0.446776"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.905145"
                                 y3="0.533398"
                                 z3="-0.871202"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.891202"
                                 y3="-2.604403"
                                 z3="-0.780035"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.854097"
                                 y3="0.484868"
                                 z3="-1.674819"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.063479"
                                 y3="-1.408603"
                                 z3="-1.847285"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.444623"
                                 y3="0.649802"
                                 z3="2.731881"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.40476"
                                 y3="-3.651099"
                                 z3="-2.091971"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.09526"
                                 y3="-0.954181"
                                 z3="0.910312"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.242212"
                                 y3="-0.587702"
                                 z3="-0.487067"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.920481"
                                 y3="0.997219"
                                 z3="-0.925632"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.287548"
                                 y3="1.082834"
                                 z3="1.5235"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.069482"
                                 y3="0.160359"
                                 z3="0.228375"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.192133"
                                 y3="-3.397809"
                                 z3="0.076215"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.842799"
                                 y3="1.009429"
                                 z3="-0.334749"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.317315"
                                 y3="1.798854"
                                 z3="1.28806"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.178839"
                                 y3="2.741358"
                                 z3="-2.048248"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.157089"
                                 y3="3.965789"
                                 z3="-2.743711"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.422627"
                                 y3="1.731385"
                                 z3="-1.82029"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.169195"
                                 y3="-3.051126"
                                 z3="3.050223"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.130076"
                                 y3="1.815671"
                                 z3="3.987553"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.459378"
                                 y3="-2.969819"
                                 z3="0.428781"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.179902"
                                 y3="3.22003"
                                 z3="-0.202349"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.552751"
                                 y3="-3.515117"
                                 z3="2.512844"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.017924"
                                 y3="-0.033967"
                                 z3="3.102132"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2259,-2.4257,2.1799;.4316,-.9156,3.3732;.3292,2.3026,-2.462;.4553,1.5328,-4.0225;-3.7565,.9199,-3.1136;2.9945,1.9556,-.4468;3.9051,.5334,-.8712;-1.8912,-2.6044,-.78;-2.8541,.4849,-1.6748;-3.0635,-1.4086,-1.8473;1.4446,.6498,2.7319;-1.4048,-3.6511,-2.092;1.0953,-.9542,.9103;-1.2422,-.5877,-.4871;.9205,.9972,-.9256;-.2875,1.0828,1.5235;.0695,.1604,.2284;-3.1921,-3.3978,.0762;-3.8428,1.0094,-.3347;2.3173,1.7989,1.2881;2.1788,2.7414,-2.0482;-.1571,3.9658,-2.7437;-1.4226,1.7314,-1.8203;-1.1692,-3.0511,3.0502;1.1301,1.8157,3.9876;-.4594,-2.9698,.4288;4.1799,3.22,-.2023;1.5528,-3.5151,2.5128;3.0179,-.034,3.1021;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">121</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44907405</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00446929</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">0.00138958</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">0.00446929</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138958</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02194018</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">0.00595839</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="W"
                                 id="a1"
                                 x3="0.222858"
                                 y3="-2.425282"
                                 z3="2.182042"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.428572"
                                 y3="-0.912193"
                                 z3="3.370207"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.329648"
                                 y3="2.307994"
                                 z3="-2.455587"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.461001"
                                 y3="1.553624"
                                 z3="-4.023203"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.75377"
                                 y3="0.912359"
                                 z3="-3.116301"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.002155"
                                 y3="1.96014"
                                 z3="-0.446797"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.904211"
                                 y3="0.53386"
                                 z3="-0.876815"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.895152"
                                 y3="-2.609672"
                                 z3="-0.776887"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853045"
                                 y3="0.480291"
                                 z3="-1.675631"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.065412"
                                 y3="-1.413967"
                                 z3="-1.844459"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.441197"
                                 y3="0.651039"
                                 z3="2.725575"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.408574"
                                 y3="-3.660426"
                                 z3="-2.085377"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.094757"
                                 y3="-0.959839"
                                 z3="0.907151"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.241428"
                                 y3="-0.591764"
                                 z3="-0.488491"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.923824"
                                 y3="0.98945"
                                 z3="-0.935279"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.280956"
                                 y3="1.083323"
                                 z3="1.51395"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.07354"
                                 y3="0.156068"
                                 z3="0.220739"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.197438"
                                 y3="-3.400403"
                                 z3="0.079995"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.842184"
                                 y3="1.008704"
                                 z3="-0.337394"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.317388"
                                 y3="1.803592"
                                 z3="1.283226"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.177162"
                                 y3="2.75473"
                                 z3="-2.036881"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.161935"
                                 y3="3.972417"
                                 z3="-2.721771"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.421624"
                                 y3="1.72608"
                                 z3="-1.822451"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.170911"
                                 y3="-3.047207"
                                 z3="3.056581"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.127309"
                                 y3="1.817934"
                                 z3="3.980207"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.465196"
                                 y3="-2.97365"
                                 z3="0.434407"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.195383"
                                 y3="3.216451"
                                 z3="-0.200684"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.548991"
                                 y3="-3.514473"
                                 z3="2.516298"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.014929"
                                 y3="-0.03228"
                                 z3="3.09433"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2229,-2.4253,2.182;.4286,-.9122,3.3702;.3296,2.308,-2.4556;.461,1.5536,-4.0232;-3.7538,.9124,-3.1163;3.0022,1.9601,-.4468;3.9042,.5339,-.8768;-1.8952,-2.6097,-.7769;-2.853,.4803,-1.6756;-3.0654,-1.414,-1.8445;1.4412,.651,2.7256;-1.4086,-3.6604,-2.0854;1.0948,-.9598,.9072;-1.2414,-.5918,-.4885;.9238,.9895,-.9353;-.281,1.0833,1.5139;.0735,.1561,.2207;-3.1974,-3.4004,.08;-3.8422,1.0087,-.3374;2.3174,1.8036,1.2832;2.1772,2.7547,-2.0369;-.1619,3.9724,-2.7218;-1.4216,1.7261,-1.8225;-1.1709,-3.0472,3.0566;1.1273,1.8179,3.9802;-.4652,-2.9737,.4344;4.1954,3.2165,-.2007;1.549,-3.5145,2.5163;3.0149,-.0323,3.0943;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">122</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44923349</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00383560</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">0.00124165</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">0.00383560</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124165</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02354822</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">0.00567668</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="W"
                                 id="a1"
                                 x3="0.221814"
                                 y3="-2.423604"
                                 z3="2.183069"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.426808"
                                 y3="-0.907482"
                                 z3="3.36787"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.329604"
                                 y3="2.312225"
                                 z3="-2.448449"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.465159"
                                 y3="1.572749"
                                 z3="-4.022744"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.750988"
                                 y3="0.905894"
                                 z3="-3.120011"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.009513"
                                 y3="1.96288"
                                 z3="-0.44682"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.899336"
                                 y3="0.529887"
                                 z3="-0.880729"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.898689"
                                 y3="-2.614411"
                                 z3="-0.77559"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852614"
                                 y3="0.475479"
                                 z3="-1.677313"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.06748"
                                 y3="-1.418989"
                                 z3="-1.843593"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.43895"
                                 y3="0.654338"
                                 z3="2.72099"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.411706"
                                 y3="-3.667719"
                                 z3="-2.082069"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.093509"
                                 y3="-0.963543"
                                 z3="0.904698"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.242852"
                                 y3="-0.596276"
                                 z3="-0.489811"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.925083"
                                 y3="0.981047"
                                 z3="-0.943508"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.277812"
                                 y3="1.084096"
                                 z3="1.505569"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074836"
                                 y3="0.15209"
                                 z3="0.214746"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.201262"
                                 y3="-3.403589"
                                 z3="0.082465"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.84342"
                                 y3="1.006493"
                                 z3="-0.341341"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.318258"
                                 y3="1.809767"
                                 z3="1.279222"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.176651"
                                 y3="2.765346"
                                 z3="-2.025765"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.167172"
                                 y3="3.977818"
                                 z3="-2.698222"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.421905"
                                 y3="1.721918"
                                 z3="-1.823363"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.171295"
                                 y3="-3.043665"
                                 z3="3.060424"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.126399"
                                 y3="1.822195"
                                 z3="3.974936"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.469593"
                                 y3="-2.976052"
                                 z3="0.438072"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.214147"
                                 y3="3.208021"
                                 z3="-0.19968"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.548383"
                                 y3="-3.511739"
                                 z3="2.520801"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.013639"
                                 y3="-0.02827"
                                 z3="3.086846"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2218,-2.4236,2.1831;.4268,-.9075,3.3679;.3296,2.3122,-2.4484;.4652,1.5727,-4.0227;-3.751,.9059,-3.12;3.0095,1.9629,-.4468;3.8993,.5299,-.8807;-1.8987,-2.6144,-.7756;-2.8526,.4755,-1.6773;-3.0675,-1.419,-1.8436;1.4389,.6543,2.721;-1.4117,-3.6677,-2.0821;1.0935,-.9635,.9047;-1.2429,-.5963,-.4898;.9251,.981,-.9435;-.2778,1.0841,1.5056;.0748,.1521,.2147;-3.2013,-3.4036,.0825;-3.8434,1.0065,-.3413;2.3183,1.8098,1.2792;2.1767,2.7653,-2.0258;-.1672,3.9778,-2.6982;-1.4219,1.7219,-1.8234;-1.1713,-3.0437,3.0604;1.1264,1.8222,3.9749;-.4696,-2.9761,.4381;4.2141,3.208,-.1997;1.5484,-3.5117,2.5208;3.0136,-.0283,3.0868;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">123</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44932933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00354764</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">0.00116927</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">0.00354764</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116927</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02065979</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">0.00531810</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="W"
                                 id="a1"
                                 x3="0.22206"
                                 y3="-2.423934"
                                 z3="2.184836"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.425509"
                                 y3="-0.905277"
                                 z3="3.366613"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.329846"
                                 y3="2.315716"
                                 z3="-2.443416"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.470905"
                                 y3="1.59043"
                                 z3="-4.023837"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.749118"
                                 y3="0.899341"
                                 z3="-3.125134"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.016239"
                                 y3="1.966387"
                                 z3="-0.44539"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.895165"
                                 y3="0.527094"
                                 z3="-0.881731"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.903044"
                                 y3="-2.617606"
                                 z3="-0.77281"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852741"
                                 y3="0.47161"
                                 z3="-1.68042"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.071435"
                                 y3="-1.423334"
                                 z3="-1.840917"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.435409"
                                 y3="0.656427"
                                 z3="2.716431"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.416616"
                                 y3="-3.673194"
                                 z3="-2.077836"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.092458"
                                 y3="-0.965948"
                                 z3="0.903449"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.244062"
                                 y3="-0.59989"
                                 z3="-0.490888"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.925979"
                                 y3="0.972738"
                                 z3="-0.951678"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.275148"
                                 y3="1.086669"
                                 z3="1.497292"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.076299"
                                 y3="0.148777"
                                 z3="0.208962"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.205602"
                                 y3="-3.404941"
                                 z3="0.086878"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.844201"
                                 y3="1.007736"
                                 z3="-0.347044"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.317579"
                                 y3="1.81645"
                                 z3="1.276086"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175849"
                                 y3="2.775004"
                                 z3="-2.014685"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.171015"
                                 y3="3.982488"
                                 z3="-2.677563"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.421798"
                                 y3="1.717007"
                                 z3="-1.827296"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.168047"
                                 y3="-3.045194"
                                 z3="3.066668"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.12505"
                                 y3="1.824986"
                                 z3="3.970395"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.473607"
                                 y3="-2.979209"
                                 z3="0.441922"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.23116"
                                 y3="3.201659"
                                 z3="-0.198334"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.550457"
                                 y3="-3.510405"
                                 z3="2.522004"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.011769"
                                 y3="-0.024686"
                                 z3="3.078145"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2221,-2.4239,2.1848;.4255,-.9053,3.3666;.3298,2.3157,-2.4434;.4709,1.5904,-4.0238;-3.7491,.8993,-3.1251;3.0162,1.9664,-.4454;3.8952,.5271,-.8817;-1.903,-2.6176,-.7728;-2.8527,.4716,-1.6804;-3.0714,-1.4233,-1.8409;1.4354,.6564,2.7164;-1.4166,-3.6732,-2.0778;1.0925,-.9659,.9034;-1.2441,-.5999,-.4909;.926,.9727,-.9517;-.2751,1.0867,1.4973;.0763,.1488,.209;-3.2056,-3.4049,.0869;-3.8442,1.0077,-.347;2.3176,1.8164,1.2761;2.1758,2.775,-2.0147;-.171,3.9825,-2.6776;-1.4218,1.717,-1.8273;-1.168,-3.0452,3.0667;1.1251,1.825,3.9704;-.4736,-2.9792,.4419;4.2312,3.2017,-.1983;1.5505,-3.5104,2.522;3.0118,-.0247,3.0781;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">124</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44944565</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00344495</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">0.00112910</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">0.00344495</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00112910</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02209181</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">0.00554103</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="W"
                                 id="a1"
                                 x3="0.221532"
                                 y3="-2.423224"
                                 z3="2.184913"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.423365"
                                 y3="-0.901729"
                                 z3="3.36404"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.33088"
                                 y3="2.318655"
                                 z3="-2.437269"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.476867"
                                 y3="1.609559"
                                 z3="-4.024613"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.747567"
                                 y3="0.892059"
                                 z3="-3.129505"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.024317"
                                 y3="1.970653"
                                 z3="-0.44389"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.892308"
                                 y3="0.525335"
                                 z3="-0.88318"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.907488"
                                 y3="-2.62141"
                                 z3="-0.769478"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.85276"
                                 y3="0.467054"
                                 z3="-1.682966"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.075662"
                                 y3="-1.428045"
                                 z3="-1.837914"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.432094"
                                 y3="0.659174"
                                 z3="2.712146"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.423195"
                                 y3="-3.68042"
                                 z3="-2.072336"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.09186"
                                 y3="-0.968918"
                                 z3="0.900422"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.245694"
                                 y3="-0.6039"
                                 z3="-0.492382"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.927578"
                                 y3="0.964838"
                                 z3="-0.959981"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.272584"
                                 y3="1.085146"
                                 z3="1.489838"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.077641"
                                 y3="0.144592"
                                 z3="0.202355"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.210169"
                                 y3="-3.406016"
                                 z3="0.092684"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.844436"
                                 y3="1.008004"
                                 z3="-0.35166"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.316905"
                                 y3="1.823275"
                                 z3="1.272442"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175592"
                                 y3="2.78431"
                                 z3="-2.003148"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.174669"
                                 y3="3.986091"
                                 z3="-2.655471"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.421043"
                                 y3="1.711271"
                                 z3="-1.831085"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.166348"
                                 y3="-3.044346"
                                 z3="3.069808"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.123549"
                                 y3="1.827801"
                                 z3="3.966129"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.477746"
                                 y3="-2.981839"
                                 z3="0.445136"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.248655"
                                 y3="3.196169"
                                 z3="-0.1965"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.551609"
                                 y3="-3.506923"
                                 z3="2.522216"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.009911"
                                 y3="-0.020314"
                                 z3="3.069949"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2215,-2.4232,2.1849;.4234,-.9017,3.364;.3309,2.3187,-2.4373;.4769,1.6096,-4.0246;-3.7476,.8921,-3.1295;3.0243,1.9707,-.4439;3.8923,.5253,-.8832;-1.9075,-2.6214,-.7695;-2.8528,.4671,-1.683;-3.0757,-1.428,-1.8379;1.4321,.6592,2.7121;-1.4232,-3.6804,-2.0723;1.0919,-.9689,.9004;-1.2457,-.6039,-.4924;.9276,.9648,-.96;-.2726,1.0851,1.4898;.0776,.1446,.2024;-3.2102,-3.406,.0927;-3.8444,1.008,-.3517;2.3169,1.8233,1.2724;2.1756,2.7843,-2.0031;-.1747,3.9861,-2.6555;-1.421,1.7113,-1.8311;-1.1663,-3.0443,3.0698;1.1235,1.8278,3.9661;-.4777,-2.9818,.4451;4.2487,3.1962,-.1965;1.5516,-3.5069,2.5222;3.0099,-.0203,3.0699;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">125</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44955187</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00370047</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">0.00110481</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">0.00370047</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110481</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02136201</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">0.00549882</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="W"
                                 id="a1"
                                 x3="0.221384"
                                 y3="-2.423098"
                                 z3="2.185138"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.421609"
                                 y3="-0.898787"
                                 z3="3.36166"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.332009"
                                 y3="2.321509"
                                 z3="-2.431769"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.483529"
                                 y3="1.628718"
                                 z3="-4.025877"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.74585"
                                 y3="0.884812"
                                 z3="-3.134388"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.031758"
                                 y3="1.974937"
                                 z3="-0.442158"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.8894"
                                 y3="0.524048"
                                 z3="-0.884357"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.912168"
                                 y3="-2.624932"
                                 z3="-0.765766"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852782"
                                 y3="0.462742"
                                 z3="-1.685888"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.080395"
                                 y3="-1.432478"
                                 z3="-1.834519"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.428647"
                                 y3="0.661595"
                                 z3="2.7080"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.430532"
                                 y3="-3.68732"
                                 z3="-2.066759"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.091382"
                                 y3="-0.971838"
                                 z3="0.897598"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.247326"
                                 y3="-0.607776"
                                 z3="-0.493788"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.929351"
                                 y3="0.956736"
                                 z3="-0.968232"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.270129"
                                 y3="1.084675"
                                 z3="1.481922"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.079038"
                                 y3="0.140564"
                                 z3="0.195847"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.214721"
                                 y3="-3.406641"
                                 z3="0.099382"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.844453"
                                 y3="1.009182"
                                 z3="-0.356785"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.315691"
                                 y3="1.830189"
                                 z3="1.26905"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175183"
                                 y3="2.793645"
                                 z3="-1.991741"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.178403"
                                 y3="3.98947"
                                 z3="-2.634109"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.419907"
                                 y3="1.705197"
                                 z3="-1.835711"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.163845"
                                 y3="-3.044645"
                                 z3="3.073709"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.122109"
                                 y3="1.83022"
                                 z3="3.962224"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.481777"
                                 y3="-2.984357"
                                 z3="0.448383"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.265064"
                                 y3="3.191038"
                                 z3="-0.194041"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.553411"
                                 y3="-3.504128"
                                 z3="2.52216"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.008022"
                                 y3="-0.016377"
                                 z3="3.061512"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2214,-2.4231,2.1851;.4216,-.8988,3.3617;.332,2.3215,-2.4318;.4835,1.6287,-4.0259;-3.7458,.8848,-3.1344;3.0318,1.9749,-.4422;3.8894,.524,-.8844;-1.9122,-2.6249,-.7658;-2.8528,.4627,-1.6859;-3.0804,-1.4325,-1.8345;1.4286,.6616,2.708;-1.4305,-3.6873,-2.0668;1.0914,-.9718,.8976;-1.2473,-.6078,-.4938;.9294,.9567,-.9682;-.2701,1.0847,1.4819;.079,.1406,.1958;-3.2147,-3.4066,.0994;-3.8445,1.0092,-.3568;2.3157,1.8302,1.2691;2.1752,2.7936,-1.9917;-.1784,3.9895,-2.6341;-1.4199,1.7052,-1.8357;-1.1638,-3.0446,3.0737;1.1221,1.8302,3.9622;-.4818,-2.9844,.4484;4.2651,3.191,-.194;1.5534,-3.5041,2.5222;3.008,-.0164,3.0615;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">126</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44965864</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382839</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">0.00110852</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">0.00382839</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110852</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01892992</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">0.00526336</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="W"
                                 id="a1"
                                 x3="0.222109"
                                 y3="-2.423366"
                                 z3="2.184807"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.420165"
                                 y3="-0.896479"
                                 z3="3.359032"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.333464"
                                 y3="2.323659"
                                 z3="-2.42697"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.491273"
                                 y3="1.645792"
                                 z3="-4.026932"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.744745"
                                 y3="0.878277"
                                 z3="-3.13873"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.03857"
                                 y3="1.979218"
                                 z3="-0.439966"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.886316"
                                 y3="0.522755"
                                 z3="-0.883903"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.917253"
                                 y3="-2.628086"
                                 z3="-0.762104"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852965"
                                 y3="0.459005"
                                 z3="-1.688603"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.085767"
                                 y3="-1.436341"
                                 z3="-1.830569"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.424855"
                                 y3="0.664068"
                                 z3="2.704181"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.438939"
                                 y3="-3.693688"
                                 z3="-2.061757"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.091065"
                                 y3="-0.974379"
                                 z3="0.894816"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.248947"
                                 y3="-0.611314"
                                 z3="-0.495015"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.930734"
                                 y3="0.948725"
                                 z3="-0.97612"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.267916"
                                 y3="1.084822"
                                 z3="1.47414"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.0803"
                                 y3="0.136788"
                                 z3="0.189678"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.219221"
                                 y3="-3.406743"
                                 z3="0.106725"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.844035"
                                 y3="1.011447"
                                 z3="-0.361536"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.313447"
                                 y3="1.838149"
                                 z3="1.266264"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175076"
                                 y3="2.802283"
                                 z3="-1.980703"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.181839"
                                 y3="3.991831"
                                 z3="-2.615179"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.41855"
                                 y3="1.698966"
                                 z3="-1.841074"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.159955"
                                 y3="-3.046479"
                                 z3="3.077426"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.119922"
                                 y3="1.832284"
                                 z3="3.959089"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.485287"
                                 y3="-2.986785"
                                 z3="0.450788"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.280712"
                                 y3="3.186033"
                                 z3="-0.190937"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.556556"
                                 y3="-3.5018"
                                 z3="2.520856"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.006157"
                                 y3="-0.01174"
                                 z3="3.052995"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2221,-2.4234,2.1848;.4202,-.8965,3.359;.3335,2.3237,-2.427;.4913,1.6458,-4.0269;-3.7447,.8783,-3.1387;3.0386,1.9792,-.44;3.8863,.5228,-.8839;-1.9173,-2.6281,-.7621;-2.853,.459,-1.6886;-3.0858,-1.4363,-1.8306;1.4249,.6641,2.7042;-1.4389,-3.6937,-2.0618;1.0911,-.9744,.8948;-1.2489,-.6113,-.495;.9307,.9487,-.9761;-.2679,1.0848,1.4741;.0803,.1368,.1897;-3.2192,-3.4067,.1067;-3.844,1.0114,-.3615;2.3134,1.8381,1.2663;2.1751,2.8023,-1.9807;-.1818,3.9918,-2.6152;-1.4185,1.699,-1.8411;-1.16,-3.0465,3.0774;1.1199,1.8323,3.9591;-.4853,-2.9868,.4508;4.2807,3.186,-.1909;1.5566,-3.5018,2.5209;3.0062,-.0117,3.053;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">127</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44975498</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393050</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">0.00111535</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">0.00393050</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111535</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02013572</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">0.00527621</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="W"
                                 id="a1"
                                 x3="0.222647"
                                 y3="-2.423655"
                                 z3="2.184634"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.418954"
                                 y3="-0.894148"
                                 z3="3.356515"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.334877"
                                 y3="2.325928"
                                 z3="-2.421944"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.49844"
                                 y3="1.663379"
                                 z3="-4.027823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.743487"
                                 y3="0.871607"
                                 z3="-3.143399"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.045753"
                                 y3="1.983269"
                                 z3="-0.437867"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.884106"
                                 y3="0.521717"
                                 z3="-0.883779"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.9222"
                                 y3="-2.6312"
                                 z3="-0.758389"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.85312"
                                 y3="0.455216"
                                 z3="-1.691553"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.090982"
                                 y3="-1.440287"
                                 z3="-1.826815"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.421417"
                                 y3="0.666317"
                                 z3="2.700178"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.447179"
                                 y3="-3.700253"
                                 z3="-2.056398"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.090541"
                                 y3="-0.977125"
                                 z3="0.891942"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.250611"
                                 y3="-0.614804"
                                 z3="-0.496355"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.931933"
                                 y3="0.940841"
                                 z3="-0.984239"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.266072"
                                 y3="1.084698"
                                 z3="1.466499"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.081464"
                                 y3="0.133045"
                                 z3="0.18356"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.223456"
                                 y3="-3.406706"
                                 z3="0.114338"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.843821"
                                 y3="1.013226"
                                 z3="-0.366549"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.311202"
                                 y3="1.845686"
                                 z3="1.263011"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175042"
                                 y3="2.810444"
                                 z3="-1.969704"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.184945"
                                 y3="3.994452"
                                 z3="-2.595043"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.417293"
                                 y3="1.692909"
                                 z3="-1.846427"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.156629"
                                 y3="-3.047517"
                                 z3="3.081052"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.117681"
                                 y3="1.834195"
                                 z3="3.955544"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.488711"
                                 y3="-2.989161"
                                 z3="0.453359"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.295932"
                                 y3="3.181485"
                                 z3="-0.188096"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.559169"
                                 y3="-3.499696"
                                 z3="2.519763"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.004649"
                                 y3="-0.006963"
                                 z3="3.044681"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2226,-2.4237,2.1846;.419,-.8941,3.3565;.3349,2.3259,-2.4219;.4984,1.6634,-4.0278;-3.7435,.8716,-3.1434;3.0458,1.9833,-.4379;3.8841,.5217,-.8838;-1.9222,-2.6312,-.7584;-2.8531,.4552,-1.6916;-3.091,-1.4403,-1.8268;1.4214,.6663,2.7002;-1.4472,-3.7003,-2.0564;1.0905,-.9771,.8919;-1.2506,-.6148,-.4964;.9319,.9408,-.9842;-.2661,1.0847,1.4665;.0815,.133,.1836;-3.2235,-3.4067,.1143;-3.8438,1.0132,-.3665;2.3112,1.8457,1.263;2.175,2.8104,-1.9697;-.1849,3.9945,-2.595;-1.4173,1.6929,-1.8464;-1.1566,-3.0475,3.0811;1.1177,1.8342,3.9555;-.4887,-2.9892,.4534;4.2959,3.1815,-.1881;1.5592,-3.4997,2.5198;3.0046,-.007,3.0447;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">128</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44984748</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393179</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">0.00110936</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">0.00393179</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110936</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01750896</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">0.00508827</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="W"
                                 id="a1"
                                 x3="0.223715"
                                 y3="-2.424349"
                                 z3="2.184039"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.417693"
                                 y3="-0.892422"
                                 z3="3.353885"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.336627"
                                 y3="2.327818"
                                 z3="-2.417809"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.506326"
                                 y3="1.67971"
                                 z3="-4.029009"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.742468"
                                 y3="0.86535"
                                 z3="-3.147667"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.052058"
                                 y3="1.987179"
                                 z3="-0.435305"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.88143"
                                 y3="0.520481"
                                 z3="-0.882018"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.927361"
                                 y3="-2.633926"
                                 z3="-0.754505"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853268"
                                 y3="0.452018"
                                 z3="-1.69422"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.096586"
                                 y3="-1.443669"
                                 z3="-1.822444"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.417345"
                                 y3="0.668598"
                                 z3="2.696602"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.455773"
                                 y3="-3.70622"
                                 z3="-2.051108"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.090334"
                                 y3="-0.97949"
                                 z3="0.889039"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.252321"
                                 y3="-0.617864"
                                 z3="-0.497359"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.933053"
                                 y3="0.932972"
                                 z3="-0.992168"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.263652"
                                 y3="1.084759"
                                 z3="1.459028"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.082641"
                                 y3="0.129374"
                                 z3="0.177581"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.227772"
                                 y3="-3.406453"
                                 z3="0.122122"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.843068"
                                 y3="1.016445"
                                 z3="-0.371265"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.308062"
                                 y3="1.854008"
                                 z3="1.260336"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.17509"
                                 y3="2.818053"
                                 z3="-1.959244"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.18791"
                                 y3="3.996213"
                                 z3="-2.577534"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.415693"
                                 y3="1.686853"
                                 z3="-1.85244"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.151809"
                                 y3="-3.050199"
                                 z3="3.08493"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.115221"
                                 y3="1.835599"
                                 z3="3.95305"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.491931"
                                 y3="-2.991318"
                                 z3="0.455475"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.309778"
                                 y3="3.177263"
                                 z3="-0.184744"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.562781"
                                 y3="-3.497649"
                                 z3="2.517701"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.002758"
                                 y3="-0.002235"
                                 z3="3.035753"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2237,-2.4243,2.184;.4177,-.8924,3.3539;.3366,2.3278,-2.4178;.5063,1.6797,-4.029;-3.7425,.8653,-3.1477;3.0521,1.9872,-.4353;3.8814,.5205,-.882;-1.9274,-2.6339,-.7545;-2.8533,.452,-1.6942;-3.0966,-1.4437,-1.8224;1.4173,.6686,2.6966;-1.4558,-3.7062,-2.0511;1.0903,-.9795,.889;-1.2523,-.6179,-.4974;.9331,.933,-.9922;-.2637,1.0848,1.459;.0826,.1294,.1776;-3.2278,-3.4065,.1221;-3.8431,1.0164,-.3713;2.3081,1.854,1.2603;2.1751,2.8181,-1.9592;-.1879,3.9962,-2.5775;-1.4157,1.6869,-1.8524;-1.1518,-3.0502,3.0849;1.1152,1.8356,3.9531;-.4919,-2.9913,.4555;4.3098,3.1773,-.1847;1.5628,-3.4976,2.5177;3.0028,-.0022,3.0358;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">129</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">129</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.44993719</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00407731</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">0.00112290</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">0.00407731</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00112290</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02070776</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">0.00497378</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="W"
                                 id="a1"
                                 x3="0.224686"
                                 y3="-2.424387"
                                 z3="2.18414"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.417733"
                                 y3="-0.890138"
                                 z3="3.351903"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.337474"
                                 y3="2.330041"
                                 z3="-2.412411"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.511232"
                                 y3="1.696811"
                                 z3="-4.02919"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.740381"
                                 y3="0.85847"
                                 z3="-3.153453"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.059258"
                                 y3="1.989612"
                                 z3="-0.433368"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.879155"
                                 y3="0.517615"
                                 z3="-0.880993"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.931612"
                                 y3="-2.636661"
                                 z3="-0.751335"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.85354"
                                 y3="0.44838"
                                 z3="-1.697615"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.100865"
                                 y3="-1.44744"
                                 z3="-1.819618"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.414849"
                                 y3="0.670814"
                                 z3="2.692838"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.461996"
                                 y3="-3.711455"
                                 z3="-2.046628"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.089071"
                                 y3="-0.981835"
                                 z3="0.886495"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.254685"
                                 y3="-0.620658"
                                 z3="-0.498212"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.932653"
                                 y3="0.925685"
                                 z3="-0.999515"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.26292"
                                 y3="1.084852"
                                 z3="1.452979"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.082705"
                                 y3="0.126547"
                                 z3="0.172756"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.231428"
                                 y3="-3.406947"
                                 z3="0.128151"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.84445"
                                 y3="1.01763"
                                 z3="-0.377533"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.305381"
                                 y3="1.861421"
                                 z3="1.256814"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175459"
                                 y3="2.823612"
                                 z3="-1.949115"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.189813"
                                 y3="3.999084"
                                 z3="-2.556826"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.41561"
                                 y3="1.682492"
                                 z3="-1.85699"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.148107"
                                 y3="-3.050469"
                                 z3="3.089112"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.113303"
                                 y3="1.837409"
                                 z3="3.94966"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.4950"
                                 y3="-2.99304"
                                 z3="0.458193"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.324632"
                                 y3="3.171631"
                                 z3="-0.18351"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.565672"
                                 y3="-3.495784"
                                 z3="2.515991"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.002444"
                                 y3="0.003608"
                                 z3="3.02798"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2247,-2.4244,2.1841;.4177,-.8901,3.3519;.3375,2.33,-2.4124;.5112,1.6968,-4.0292;-3.7404,.8585,-3.1535;3.0593,1.9896,-.4334;3.8792,.5176,-.881;-1.9316,-2.6367,-.7513;-2.8535,.4484,-1.6976;-3.1009,-1.4474,-1.8196;1.4148,.6708,2.6928;-1.462,-3.7115,-2.0466;1.0891,-.9818,.8865;-1.2547,-.6207,-.4982;.9327,.9257,-.9995;-.2629,1.0849,1.453;.0827,.1265,.1728;-3.2314,-3.4069,.1282;-3.8445,1.0176,-.3775;2.3054,1.8614,1.2568;2.1755,2.8236,-1.9491;-.1898,3.9991,-2.5568;-1.4156,1.6825,-1.857;-1.1481,-3.0505,3.0891;1.1133,1.8374,3.9497;-.495,-2.993,.4582;4.3246,3.1716,-.1835;1.5657,-3.4958,2.516;3.0024,.0036,3.028;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">130</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">130</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45002812</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382140</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">0.00107261</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">0.00382140</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107261</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01789204</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">0.00502119</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="W"
                                 id="a1"
                                 x3="0.226154"
                                 y3="-2.425312"
                                 z3="2.183331"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.416711"
                                 y3="-0.888776"
                                 z3="3.349347"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.339196"
                                 y3="2.331872"
                                 z3="-2.409279"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.51817"
                                 y3="1.713798"
                                 z3="-4.031397"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.738541"
                                 y3="0.851595"
                                 z3="-3.158759"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.064274"
                                 y3="1.992435"
                                 z3="-0.430511"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.87688"
                                 y3="0.515965"
                                 z3="-0.877427"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.936687"
                                 y3="-2.639043"
                                 z3="-0.747088"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853451"
                                 y3="0.445525"
                                 z3="-1.700744"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.106612"
                                 y3="-1.450493"
                                 z3="-1.814667"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.410782"
                                 y3="0.672886"
                                 z3="2.690001"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.470728"
                                 y3="-3.716759"
                                 z3="-2.041217"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.089092"
                                 y3="-0.984023"
                                 z3="0.883699"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.256668"
                                 y3="-0.62324"
                                 z3="-0.498605"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.933592"
                                 y3="0.917589"
                                 z3="-1.007686"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.260097"
                                 y3="1.085677"
                                 z3="1.445538"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.083809"
                                 y3="0.123044"
                                 z3="0.167181"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.235259"
                                 y3="-3.406507"
                                 z3="0.136758"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.843655"
                                 y3="1.022535"
                                 z3="-0.383524"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.301533"
                                 y3="1.869492"
                                 z3="1.254611"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.175468"
                                 y3="2.829314"
                                 z3="-1.939868"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.192245"
                                 y3="4.000903"
                                 z3="-2.538934"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.413973"
                                 y3="1.67688"
                                 z3="-1.863869"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.142394"
                                 y3="-3.053782"
                                 z3="3.093094"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.111926"
                                 y3="1.838276"
                                 z3="3.948479"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.497825"
                                 y3="-2.995051"
                                 z3="0.46017"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.335387"
                                 y3="3.168188"
                                 z3="-0.180031"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.570004"
                                 y3="-3.493448"
                                 z3="2.513588"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.000458"
                                 y3="0.007359"
                                 z3="3.018506"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2262,-2.4253,2.1833;.4167,-.8888,3.3493;.3392,2.3319,-2.4093;.5182,1.7138,-4.0314;-3.7385,.8516,-3.1588;3.0643,1.9924,-.4305;3.8769,.516,-.8774;-1.9367,-2.639,-.7471;-2.8535,.4455,-1.7007;-3.1066,-1.4505,-1.8147;1.4108,.6729,2.69;-1.4707,-3.7168,-2.0412;1.0891,-.984,.8837;-1.2567,-.6232,-.4986;.9336,.9176,-1.0077;-.2601,1.0857,1.4455;.0838,.123,.1672;-3.2353,-3.4065,.1368;-3.8437,1.0225,-.3835;2.3015,1.8695,1.2546;2.1755,2.8293,-1.9399;-.1922,4.0009,-2.5389;-1.414,1.6769,-1.8639;-1.1424,-3.0538,3.0931;1.1119,1.8383,3.9485;-.4978,-2.9951,.4602;4.3354,3.1682,-.18;1.57,-3.4934,2.5136;3.0005,.0074,3.0185;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">131</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">131</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45011433</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00390353</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">0.00110036</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">0.00390353</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110036</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02168071</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">0.00498159</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="W"
                                 id="a1"
                                 x3="0.227548"
                                 y3="-2.425497"
                                 z3="2.183192"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.417686"
                                 y3="-0.8868"
                                 z3="3.347488"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.340109"
                                 y3="2.334329"
                                 z3="-2.404128"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.521795"
                                 y3="1.731688"
                                 z3="-4.031901"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.735887"
                                 y3="0.844124"
                                 z3="-3.165482"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.071205"
                                 y3="1.993874"
                                 z3="-0.428526"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.875012"
                                 y3="0.512332"
                                 z3="-0.875252"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.940905"
                                 y3="-2.641563"
                                 z3="-0.743804"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853506"
                                 y3="0.441889"
                                 z3="-1.704722"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.110428"
                                 y3="-1.454216"
                                 z3="-1.812314"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.409099"
                                 y3="0.674896"
                                 z3="2.68658"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.4774"
                                 y3="-3.722797"
                                 z3="-2.035925"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.087545"
                                 y3="-0.986073"
                                 z3="0.880796"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.259025"
                                 y3="-0.625681"
                                 z3="-0.499495"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.932435"
                                 y3="0.911083"
                                 z3="-1.014716"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.259462"
                                 y3="1.085619"
                                 z3="1.440087"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.083545"
                                 y3="0.120705"
                                 z3="0.162738"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.239203"
                                 y3="-3.40584"
                                 z3="0.143224"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.845347"
                                 y3="1.023982"
                                 z3="-0.390974"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.298433"
                                 y3="1.876727"
                                 z3="1.25128"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.176195"
                                 y3="2.83348"
                                 z3="-1.930713"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.193894"
                                 y3="4.003857"
                                 z3="-2.517254"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.414212"
                                 y3="1.673335"
                                 z3="-1.868812"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.138189"
                                 y3="-3.054234"
                                 z3="3.097132"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.109664"
                                 y3="1.839541"
                                 z3="3.945439"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.500839"
                                 y3="-2.996673"
                                 z3="0.462797"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.348832"
                                 y3="3.162757"
                                 z3="-0.179293"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.573371"
                                 y3="-3.491762"
                                 z3="2.511458"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.001123"
                                 y3="0.013821"
                                 z3="3.011803"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2275,-2.4255,2.1832;.4177,-.8868,3.3475;.3401,2.3343,-2.4041;.5218,1.7317,-4.0319;-3.7359,.8441,-3.1655;3.0712,1.9939,-.4285;3.875,.5123,-.8753;-1.9409,-2.6416,-.7438;-2.8535,.4419,-1.7047;-3.1104,-1.4542,-1.8123;1.4091,.6749,2.6866;-1.4774,-3.7228,-2.0359;1.0875,-.9861,.8808;-1.259,-.6257,-.4995;.9324,.9111,-1.0147;-.2595,1.0856,1.4401;.0835,.1207,.1627;-3.2392,-3.4058,.1432;-3.8453,1.024,-.391;2.2984,1.8767,1.2513;2.1762,2.8335,-1.9307;-.1939,4.0039,-2.5173;-1.4142,1.6733,-1.8688;-1.1382,-3.0542,3.0971;1.1097,1.8395,3.9454;-.5008,-2.9967,.4628;4.3488,3.1628,-.1793;1.5734,-3.4918,2.5115;3.0011,.0138,3.0118;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">132</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">132</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45019947</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00381878</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">0.00104904</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">0.00381878</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104904</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01743693</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">0.00477556</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="W"
                                 id="a1"
                                 x3="0.2296"
                                 y3="-2.426147"
                                 z3="2.18268"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.417396"
                                 y3="-0.885254"
                                 z3="3.345354"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.341148"
                                 y3="2.336912"
                                 z3="-2.400544"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.526918"
                                 y3="1.749125"
                                 z3="-4.033329"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.733448"
                                 y3="0.836816"
                                 z3="-3.171878"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.075344"
                                 y3="1.994727"
                                 z3="-0.425959"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.871401"
                                 y3="0.508362"
                                 z3="-0.870837"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.945177"
                                 y3="-2.643465"
                                 z3="-0.740019"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853298"
                                 y3="0.439271"
                                 z3="-1.708463"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.114906"
                                 y3="-1.457028"
                                 z3="-1.808375"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.405771"
                                 y3="0.677341"
                                 z3="2.684185"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.484738"
                                 y3="-3.727465"
                                 z3="-2.030893"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.087871"
                                 y3="-0.987958"
                                 z3="0.87801"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.261211"
                                 y3="-0.627579"
                                 z3="-0.499651"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.931994"
                                 y3="0.903963"
                                 z3="-1.021847"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.257879"
                                 y3="1.085678"
                                 z3="1.434454"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.084148"
                                 y3="0.117576"
                                 z3="0.158342"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.242298"
                                 y3="-3.405271"
                                 z3="0.150848"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.845828"
                                 y3="1.027871"
                                 z3="-0.398115"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.294201"
                                 y3="1.884911"
                                 z3="1.249232"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.176327"
                                 y3="2.837809"
                                 z3="-1.922498"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.195477"
                                 y3="4.006333"
                                 z3="-2.50018"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.41369"
                                 y3="1.669501"
                                 z3="-1.875308"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.131837"
                                 y3="-3.057097"
                                 z3="3.101606"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.108753"
                                 y3="1.840641"
                                 z3="3.944785"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.503029"
                                 y3="-2.997895"
                                 z3="0.464754"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.35937"
                                 y3="3.156617"
                                 z3="-0.17711"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.577921"
                                 y3="-3.489848"
                                 z3="2.508566"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.999954"
                                 y3="0.018454"
                                 z3="3.002893"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2296,-2.4261,2.1827;.4174,-.8853,3.3454;.3411,2.3369,-2.4005;.5269,1.7491,-4.0333;-3.7334,.8368,-3.1719;3.0753,1.9947,-.426;3.8714,.5084,-.8708;-1.9452,-2.6435,-.74;-2.8533,.4393,-1.7085;-3.1149,-1.457,-1.8084;1.4058,.6773,2.6842;-1.4847,-3.7275,-2.0309;1.0879,-.988,.878;-1.2612,-.6276,-.4997;.932,.904,-1.0218;-.2579,1.0857,1.4345;.0841,.1176,.1583;-3.2423,-3.4053,.1508;-3.8458,1.0279,-.3981;2.2942,1.8849,1.2492;2.1763,2.8378,-1.9225;-.1955,4.0063,-2.5002;-1.4137,1.6695,-1.8753;-1.1318,-3.0571,3.1016;1.1088,1.8406,3.9448;-.503,-2.9979,.4648;4.3594,3.1566,-.1771;1.5779,-3.4898,2.5086;3,.0185,3.0029;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">133</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">133</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45026854</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00377186</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">0.00105542</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">0.00377186</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105542</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02019017</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">0.00458862</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="W"
                                 id="a1"
                                 x3="0.231965"
                                 y3="-2.425865"
                                 z3="2.182128"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.419748"
                                 y3="-0.883747"
                                 z3="3.343988"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.341697"
                                 y3="2.338782"
                                 z3="-2.395898"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.528475"
                                 y3="1.765432"
                                 z3="-4.033772"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.730498"
                                 y3="0.82974"
                                 z3="-3.178613"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.079948"
                                 y3="1.993907"
                                 z3="-0.423845"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.867197"
                                 y3="0.501643"
                                 z3="-0.865234"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.948241"
                                 y3="-2.644981"
                                 z3="-0.737806"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853538"
                                 y3="0.436449"
                                 z3="-1.712109"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.117336"
                                 y3="-1.460194"
                                 z3="-1.80764"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.404415"
                                 y3="0.679532"
                                 z3="2.681765"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.489041"
                                 y3="-3.732121"
                                 z3="-2.026557"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.085939"
                                 y3="-0.988838"
                                 z3="0.875596"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.264109"
                                 y3="-0.628571"
                                 z3="-0.499795"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.929279"
                                 y3="0.898603"
                                 z3="-1.027677"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.257274"
                                 y3="1.086837"
                                 z3="1.430583"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.082974"
                                 y3="0.116489"
                                 z3="0.155431"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.244618"
                                 y3="-3.404543"
                                 z3="0.156028"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.848601"
                                 y3="1.029422"
                                 z3="-0.405677"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.28929"
                                 y3="1.892141"
                                 z3="1.246384"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.177913"
                                 y3="2.838208"
                                 z3="-1.915866"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.195722"
                                 y3="4.008806"
                                 z3="-2.47999"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.41494"
                                 y3="1.667649"
                                 z3="-1.880084"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.126209"
                                 y3="-3.057627"
                                 z3="3.105295"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.106964"
                                 y3="1.841621"
                                 z3="3.94327"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.504915"
                                 y3="-2.998245"
                                 z3="0.466731"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.37076"
                                 y3="3.148727"
                                 z3="-0.177298"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.582732"
                                 y3="-3.487244"
                                 z3="2.505285"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.001046"
                                 y3="0.024887"
                                 z3="2.996078"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.232,-2.4259,2.1821;.4197,-.8837,3.344;.3417,2.3388,-2.3959;.5285,1.7654,-4.0338;-3.7305,.8297,-3.1786;3.0799,1.9939,-.4238;3.8672,.5016,-.8652;-1.9482,-2.645,-.7378;-2.8535,.4364,-1.7121;-3.1173,-1.4602,-1.8076;1.4044,.6795,2.6818;-1.489,-3.7321,-2.0266;1.0859,-.9888,.8756;-1.2641,-.6286,-.4998;.9293,.8986,-1.0277;-.2573,1.0868,1.4306;.083,.1165,.1554;-3.2446,-3.4045,.156;-3.8486,1.0294,-.4057;2.2893,1.8921,1.2464;2.1779,2.8382,-1.9159;-.1957,4.0088,-2.48;-1.4149,1.6676,-1.8801;-1.1262,-3.0576,3.1053;1.107,1.8416,3.9433;-.5049,-2.9982,.4667;4.3708,3.1487,-.1773;1.5827,-3.4872,2.5053;3.001,.0249,2.9961;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">134</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">134</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45033125</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00355536</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">0.00097531</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">0.00355536</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097531</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02149200</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">0.00514423</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="W"
                                 id="a1"
                                 x3="0.234436"
                                 y3="-2.425551"
                                 z3="2.182963"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.420109"
                                 y3="-0.881114"
                                 z3="3.342894"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.341246"
                                 y3="2.343792"
                                 z3="-2.391343"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.528713"
                                 y3="1.786924"
                                 z3="-4.034943"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.725732"
                                 y3="0.821734"
                                 z3="-3.186945"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.082543"
                                 y3="1.989535"
                                 z3="-0.422911"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.859275"
                                 y3="0.491462"
                                 z3="-0.86315"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.949814"
                                 y3="-2.646754"
                                 z3="-0.73506"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852937"
                                 y3="0.433668"
                                 z3="-1.716597"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.118212"
                                 y3="-1.463417"
                                 z3="-1.806314"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.402109"
                                 y3="0.682876"
                                 z3="2.679821"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.49119"
                                 y3="-3.735692"
                                 z3="-2.022457"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.086175"
                                 y3="-0.989696"
                                 z3="0.873627"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.266642"
                                 y3="-0.62975"
                                 z3="-0.498715"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.927032"
                                 y3="0.892893"
                                 z3="-1.034171"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.257791"
                                 y3="1.087079"
                                 z3="1.426879"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.082836"
                                 y3="0.114601"
                                 z3="0.152728"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.246251"
                                 y3="-3.404664"
                                 z3="0.160082"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.852024"
                                 y3="1.0300"
                                 z3="-0.414713"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.286179"
                                 y3="1.898434"
                                 z3="1.244227"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.178308"
                                 y3="2.840008"
                                 z3="-1.9097"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.196423"
                                 y3="4.014559"
                                 z3="-2.45875"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.416416"
                                 y3="1.667175"
                                 z3="-1.884843"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.120054"
                                 y3="-3.058406"
                                 z3="3.11078"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.106448"
                                 y3="1.844255"
                                 z3="3.942268"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.505841"
                                 y3="-2.998852"
                                 z3="0.469762"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.381575"
                                 y3="3.135704"
                                 z3="-0.178689"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.587133"
                                 y3="-3.484753"
                                 z3="2.504279"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.000512"
                                 y3="0.030849"
                                 z3="2.98969"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2344,-2.4256,2.183;.4201,-.8811,3.3429;.3412,2.3438,-2.3913;.5287,1.7869,-4.0349;-3.7257,.8217,-3.1869;3.0825,1.9895,-.4229;3.8593,.4915,-.8631;-1.9498,-2.6468,-.7351;-2.8529,.4337,-1.7166;-3.1182,-1.4634,-1.8063;1.4021,.6829,2.6798;-1.4912,-3.7357,-2.0225;1.0862,-.9897,.8736;-1.2666,-.6298,-.4987;.927,.8929,-1.0342;-.2578,1.0871,1.4269;.0828,.1146,.1527;-3.2463,-3.4047,.1601;-3.852,1.03,-.4147;2.2862,1.8984,1.2442;2.1783,2.84,-1.9097;-.1964,4.0146,-2.4588;-1.4164,1.6672,-1.8848;-1.1201,-3.0584,3.1108;1.1064,1.8443,3.9423;-.5058,-2.9989,.4698;4.3816,3.1357,-.1787;1.5871,-3.4848,2.5043;3.0005,.0308,2.9897;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">135</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">135</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45039992</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00324681</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">0.00092538</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">0.00324681</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092538</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02402603</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">0.00503024</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="W"
                                 id="a1"
                                 x3="0.237492"
                                 y3="-2.42433"
                                 z3="2.18257"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.421552"
                                 y3="-0.878489"
                                 z3="3.34164"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.341152"
                                 y3="2.346851"
                                 z3="-2.386755"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.527219"
                                 y3="1.806552"
                                 z3="-4.036033"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.722582"
                                 y3="0.814198"
                                 z3="-3.194632"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.084643"
                                 y3="1.984408"
                                 z3="-0.421862"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.852459"
                                 y3="0.480715"
                                 z3="-0.858656"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.951182"
                                 y3="-2.64829"
                                 z3="-0.733158"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853079"
                                 y3="0.430904"
                                 z3="-1.721067"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.119009"
                                 y3="-1.466482"
                                 z3="-1.805995"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.400812"
                                 y3="0.686341"
                                 z3="2.678652"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.493024"
                                 y3="-3.739412"
                                 z3="-2.018956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.084884"
                                 y3="-0.989446"
                                 z3="0.871718"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.269719"
                                 y3="-0.630286"
                                 z3="-0.497612"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.923911"
                                 y3="0.88843"
                                 z3="-1.039623"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.257567"
                                 y3="1.090004"
                                 z3="1.423208"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.081468"
                                 y3="0.114331"
                                 z3="0.151092"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.247048"
                                 y3="-3.404751"
                                 z3="0.163981"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.855451"
                                 y3="1.030876"
                                 z3="-0.42333"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.281761"
                                 y3="1.903603"
                                 z3="1.242273"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.180498"
                                 y3="2.837429"
                                 z3="-1.905833"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.195593"
                                 y3="4.018594"
                                 z3="-2.434724"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.418328"
                                 y3="1.666282"
                                 z3="-1.890124"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.113692"
                                 y3="-3.059036"
                                 z3="3.113949"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.105224"
                                 y3="1.846964"
                                 z3="3.941734"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.505979"
                                 y3="-2.998496"
                                 z3="0.471462"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.390735"
                                 y3="3.123066"
                                 z3="-0.180424"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.592948"
                                 y3="-3.480753"
                                 z3="2.501583"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.000798"
                                 y3="0.037123"
                                 z3="2.985622"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2375,-2.4243,2.1826;.4216,-.8785,3.3416;.3412,2.3469,-2.3868;.5272,1.8066,-4.036;-3.7226,.8142,-3.1946;3.0846,1.9844,-.4219;3.8525,.4807,-.8587;-1.9512,-2.6483,-.7332;-2.8531,.4309,-1.7211;-3.119,-1.4665,-1.806;1.4008,.6863,2.6787;-1.493,-3.7394,-2.019;1.0849,-.9894,.8717;-1.2697,-.6303,-.4976;.9239,.8884,-1.0396;-.2576,1.09,1.4232;.0815,.1143,.1511;-3.247,-3.4048,.164;-3.8555,1.0309,-.4233;2.2818,1.9036,1.2423;2.1805,2.8374,-1.9058;-.1956,4.0186,-2.4347;-1.4183,1.6663,-1.8901;-1.1137,-3.059,3.1139;1.1052,1.847,3.9417;-.506,-2.9985,.4715;4.3907,3.1231,-.1804;1.5929,-3.4808,2.5016;3.0008,.0371,2.9856;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">136</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">136</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45045460</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289378</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">0.00083878</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">0.00289378</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083878</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03049020</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">0.00604959</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="W"
                                 id="a1"
                                 x3="0.238453"
                                 y3="-2.422658"
                                 z3="2.184665"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.4218"
                                 y3="-0.874378"
                                 z3="3.340985"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.339968"
                                 y3="2.352736"
                                 z3="-2.379967"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.522847"
                                 y3="1.832976"
                                 z3="-4.03642"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.718312"
                                 y3="0.805726"
                                 z3="-3.203044"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.08755"
                                 y3="1.977252"
                                 z3="-0.423441"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.844841"
                                 y3="0.468307"
                                 z3="-0.860575"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.950586"
                                 y3="-2.650124"
                                 z3="-0.731639"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852731"
                                 y3="0.427334"
                                 z3="-1.725887"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.117505"
                                 y3="-1.470836"
                                 z3="-1.807478"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.400112"
                                 y3="0.68992"
                                 z3="2.675846"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.489449"
                                 y3="-3.742423"
                                 z3="-2.015436"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.083433"
                                 y3="-0.989608"
                                 z3="0.870164"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.272018"
                                 y3="-0.631011"
                                 z3="-0.495966"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.921192"
                                 y3="0.8843"
                                 z3="-1.045598"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.256757"
                                 y3="1.0925"
                                 z3="1.419394"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.080693"
                                 y3="0.113883"
                                 z3="0.149077"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.246578"
                                 y3="-3.407169"
                                 z3="0.164834"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.860125"
                                 y3="1.028632"
                                 z3="-0.432645"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.281053"
                                 y3="1.905354"
                                 z3="1.238575"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.182105"
                                 y3="2.83668"
                                 z3="-1.902196"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.197182"
                                 y3="4.024832"
                                 z3="-2.404233"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.420777"
                                 y3="1.666026"
                                 z3="-1.893728"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.111331"
                                 y3="-3.055778"
                                 z3="3.119172"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.103767"
                                 y3="1.851244"
                                 z3="3.93807"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.506665"
                                 y3="-2.99879"
                                 z3="0.475468"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.401911"
                                 y3="3.106953"
                                 z3="-0.185153"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.594959"
                                 y3="-3.477343"
                                 z3="2.504296"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.000631"
                                 y3="0.042365"
                                 z3="2.983555"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2385,-2.4227,2.1847;.4218,-.8744,3.341;.34,2.3527,-2.38;.5228,1.833,-4.0364;-3.7183,.8057,-3.203;3.0875,1.9773,-.4234;3.8448,.4683,-.8606;-1.9506,-2.6501,-.7316;-2.8527,.4273,-1.7259;-3.1175,-1.4708,-1.8075;1.4001,.6899,2.6758;-1.4894,-3.7424,-2.0154;1.0834,-.9896,.8702;-1.272,-.631,-.496;.9212,.8843,-1.0456;-.2568,1.0925,1.4194;.0807,.1139,.1491;-3.2466,-3.4072,.1648;-3.8601,1.0286,-.4326;2.2811,1.9054,1.2386;2.1821,2.8367,-1.9022;-.1972,4.0248,-2.4042;-1.4208,1.666,-1.8937;-1.1113,-3.0558,3.1192;1.1038,1.8512,3.9381;-.5067,-2.9988,.4755;4.4019,3.107,-.1852;1.595,-3.4773,2.5043;3.0006,.0424,2.9836;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">137</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">137</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45051365</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270364</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">0.00073435</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">0.00270364</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073435</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03762595</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">0.00729110</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="W"
                                 id="a1"
                                 x3="0.238988"
                                 y3="-2.418516"
                                 z3="2.18678"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.42039"
                                 y3="-0.867464"
                                 z3="3.339514"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.337496"
                                 y3="2.359267"
                                 z3="-2.370589"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.514469"
                                 y3="1.862661"
                                 z3="-4.034834"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.713649"
                                 y3="0.797097"
                                 z3="-3.212049"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.091313"
                                 y3="1.967612"
                                 z3="-0.427074"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.837156"
                                 y3="0.453081"
                                 z3="-0.864491"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.949054"
                                 y3="-2.653485"
                                 z3="-0.731197"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852549"
                                 y3="0.422545"
                                 z3="-1.731424"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.113219"
                                 y3="-1.476524"
                                 z3="-1.811686"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.400263"
                                 y3="0.695461"
                                 z3="2.673362"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.483852"
                                 y3="-3.747773"
                                 z3="-2.011895"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.081753"
                                 y3="-0.989511"
                                 z3="0.868784"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.27404"
                                 y3="-0.632137"
                                 z3="-0.495494"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.917654"
                                 y3="0.882104"
                                 z3="-1.049067"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.256647"
                                 y3="1.096686"
                                 z3="1.415088"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.078848"
                                 y3="0.113794"
                                 z3="0.147863"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.246787"
                                 y3="-3.409671"
                                 z3="0.163391"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.866473"
                                 y3="1.02228"
                                 z3="-0.442653"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.282037"
                                 y3="1.905375"
                                 z3="1.234276"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.184728"
                                 y3="2.833958"
                                 z3="-1.899294"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.197347"
                                 y3="4.032119"
                                 z3="-2.366607"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.424739"
                                 y3="1.666608"
                                 z3="-1.895286"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.109195"
                                 y3="-3.051121"
                                 z3="3.124123"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.103625"
                                 y3="1.858997"
                                 z3="3.933461"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.506926"
                                 y3="-2.998529"
                                 z3="0.479301"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.414803"
                                 y3="3.087257"
                                 z3="-0.192303"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.596421"
                                 y3="-3.471964"
                                 z3="2.507351"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.999832"
                                 y3="0.04669"
                                 z3="2.983348"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.239,-2.4185,2.1868;.4204,-.8675,3.3395;.3375,2.3593,-2.3706;.5145,1.8627,-4.0348;-3.7136,.7971,-3.212;3.0913,1.9676,-.4271;3.8372,.4531,-.8645;-1.9491,-2.6535,-.7312;-2.8525,.4225,-1.7314;-3.1132,-1.4765,-1.8117;1.4003,.6955,2.6734;-1.4839,-3.7478,-2.0119;1.0818,-.9895,.8688;-1.274,-.6321,-.4955;.9177,.8821,-1.0491;-.2566,1.0967,1.4151;.0788,.1138,.1479;-3.2468,-3.4097,.1634;-3.8665,1.0223,-.4427;2.282,1.9054,1.2343;2.1847,2.834,-1.8993;-.1973,4.0321,-2.3666;-1.4247,1.6666,-1.8953;-1.1092,-3.0511,3.1241;1.1036,1.859,3.9335;-.5069,-2.9985,.4793;4.4148,3.0873,-.1923;1.5964,-3.472,2.5074;2.9998,.0467,2.9833;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">138</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">138</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45056491</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00237655</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">0.00065689</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">0.00237655</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065689</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04309038</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">0.00836200</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="W"
                                 id="a1"
                                 x3="0.237718"
                                 y3="-2.41403"
                                 z3="2.190813"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.418209"
                                 y3="-0.859754"
                                 z3="3.338658"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.33404"
                                 y3="2.365953"
                                 z3="-2.359526"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.502772"
                                 y3="1.895852"
                                 z3="-4.032354"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.710105"
                                 y3="0.789131"
                                 z3="-3.220281"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.096739"
                                 y3="1.956367"
                                 z3="-0.43353"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.831179"
                                 y3="0.436977"
                                 z3="-0.873535"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.945668"
                                 y3="-2.656549"
                                 z3="-0.731703"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853118"
                                 y3="0.417478"
                                 z3="-1.736668"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.108071"
                                 y3="-1.482679"
                                 z3="-1.817068"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.400124"
                                 y3="0.701117"
                                 z3="2.669799"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.472595"
                                 y3="-3.75016"
                                 z3="-2.01004"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.078675"
                                 y3="-0.988811"
                                 z3="0.868617"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.276029"
                                 y3="-0.633087"
                                 z3="-0.494493"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.914989"
                                 y3="0.879084"
                                 z3="-1.053197"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.254463"
                                 y3="1.103055"
                                 z3="1.409782"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.076961"
                                 y3="0.114115"
                                 z3="0.146387"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.244584"
                                 y3="-3.415831"
                                 z3="0.158666"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.873834"
                                 y3="1.01398"
                                 z3="-0.451729"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.286769"
                                 y3="1.902448"
                                 z3="1.228576"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.187262"
                                 y3="2.830862"
                                 z3="-1.897339"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.198331"
                                 y3="4.038985"
                                 z3="-2.323517"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.428897"
                                 y3="1.666341"
                                 z3="-1.895008"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.110845"
                                 y3="-3.043827"
                                 z3="3.12944"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.101965"
                                 y3="1.868091"
                                 z3="3.926328"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.50714"
                                 y3="-2.998209"
                                 z3="0.484431"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.428807"
                                 y3="3.066227"
                                 z3="-0.201594"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.595151"
                                 y3="-3.466374"
                                 z3="2.514957"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.997621"
                                 y3="0.050148"
                                 z3="2.985828"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2377,-2.414,2.1908;.4182,-.8598,3.3387;.334,2.366,-2.3595;.5028,1.8959,-4.0324;-3.7101,.7891,-3.2203;3.0967,1.9564,-.4335;3.8312,.437,-.8735;-1.9457,-2.6565,-.7317;-2.8531,.4175,-1.7367;-3.1081,-1.4827,-1.8171;1.4001,.7011,2.6698;-1.4726,-3.7502,-2.01;1.0787,-.9888,.8686;-1.276,-.6331,-.4945;.915,.8791,-1.0532;-.2545,1.1031,1.4098;.077,.1141,.1464;-3.2446,-3.4158,.1587;-3.8738,1.014,-.4517;2.2868,1.9024,1.2286;2.1873,2.8309,-1.8973;-.1983,4.039,-2.3235;-1.4289,1.6663,-1.895;-1.1108,-3.0438,3.1294;1.102,1.8681,3.9263;-.5071,-2.9982,.4844;4.4288,3.0662,-.2016;1.5952,-3.4664,2.515;2.9976,.0501,2.9858;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">139</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">139</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45061765</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223335</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">0.00060271</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">0.00223335</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060271</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04963039</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">0.00928347</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="W"
                                 id="a1"
                                 x3="0.232518"
                                 y3="-2.408616"
                                 z3="2.196993"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.414048"
                                 y3="-0.851334"
                                 z3="3.337893"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.330037"
                                 y3="2.37288"
                                 z3="-2.346578"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.490571"
                                 y3="1.933011"
                                 z3="-4.028442"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.704157"
                                 y3="0.779744"
                                 z3="-3.229394"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.105356"
                                 y3="1.948893"
                                 z3="-0.441605"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.829841"
                                 y3="0.425933"
                                 z3="-0.886425"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.942939"
                                 y3="-2.660304"
                                 z3="-0.731559"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852748"
                                 y3="0.410983"
                                 z3="-1.741805"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.102183"
                                 y3="-1.490222"
                                 z3="-1.823761"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.401795"
                                 y3="0.70439"
                                 z3="2.663028"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.460384"
                                 y3="-3.753536"
                                 z3="-2.006651"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.075727"
                                 y3="-0.990132"
                                 z3="0.868271"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.276565"
                                 y3="-0.635357"
                                 z3="-0.495232"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.913751"
                                 y3="0.876588"
                                 z3="-1.057866"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.251842"
                                 y3="1.107548"
                                 z3="1.404676"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.076001"
                                 y3="0.113649"
                                 z3="0.144458"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.243652"
                                 y3="-3.423008"
                                 z3="0.153489"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.881244"
                                 y3="1.004663"
                                 z3="-0.461548"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.294287"
                                 y3="1.897848"
                                 z3="1.220078"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.189781"
                                 y3="2.830602"
                                 z3="-1.894988"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.203723"
                                 y3="4.04418"
                                 z3="-2.273887"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.431882"
                                 y3="1.663793"
                                 z3="-1.893482"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.118771"
                                 y3="-3.032376"
                                 z3="3.135652"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.105194"
                                 y3="1.877164"
                                 z3="3.914702"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.510666"
                                 y3="-2.999304"
                                 z3="0.492531"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.442917"
                                 y3="3.052143"
                                 z3="-0.210537"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.588422"
                                 y3="-3.460619"
                                 z3="2.527702"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.99581"
                                 y3="0.047695"
                                 z3="2.984984"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2325,-2.4086,2.197;.414,-.8513,3.3379;.33,2.3729,-2.3466;.4906,1.933,-4.0284;-3.7042,.7797,-3.2294;3.1054,1.9489,-.4416;3.8298,.4259,-.8864;-1.9429,-2.6603,-.7316;-2.8527,.411,-1.7418;-3.1022,-1.4902,-1.8238;1.4018,.7044,2.663;-1.4604,-3.7535,-2.0067;1.0757,-.9901,.8683;-1.2766,-.6354,-.4952;.9138,.8766,-1.0579;-.2518,1.1075,1.4047;.076,.1136,.1445;-3.2437,-3.423,.1535;-3.8812,1.0047,-.4615;2.2943,1.8978,1.2201;2.1898,2.8306,-1.895;-.2037,4.0442,-2.2739;-1.4319,1.6638,-1.8935;-1.1188,-3.0324,3.1357;1.1052,1.8772,3.9147;-.5107,-2.9993,.4925;4.4429,3.0521,-.2105;1.5884,-3.4606,2.5277;2.9958,.0477,2.985;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">140</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">140</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45068531</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00214401</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">0.00055163</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">0.00214401</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055163</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04346402</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">0.00826318</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="W"
                                 id="a1"
                                 x3="0.229702"
                                 y3="-2.404511"
                                 z3="2.202375"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.410805"
                                 y3="-0.843539"
                                 z3="3.337706"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.326538"
                                 y3="2.37936"
                                 z3="-2.336415"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.479259"
                                 y3="1.967919"
                                 z3="-4.026436"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.698139"
                                 y3="0.771365"
                                 z3="-3.237924"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.111563"
                                 y3="1.939936"
                                 z3="-0.447968"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.825804"
                                 y3="0.413126"
                                 z3="-0.89659"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.939907"
                                 y3="-2.66343"
                                 z3="-0.731105"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852811"
                                 y3="0.405586"
                                 z3="-1.746133"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.097639"
                                 y3="-1.4960"
                                 z3="-1.827804"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.402243"
                                 y3="0.708617"
                                 z3="2.658862"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.449381"
                                 y3="-3.754965"
                                 z3="-2.00458"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.073089"
                                 y3="-0.989995"
                                 z3="0.868728"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.278898"
                                 y3="-0.636817"
                                 z3="-0.493487"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.911746"
                                 y3="0.87133"
                                 z3="-1.064228"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.250408"
                                 y3="1.113214"
                                 z3="1.398343"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074856"
                                 y3="0.11339"
                                 z3="0.142211"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.243389"
                                 y3="-3.429379"
                                 z3="0.147077"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.888512"
                                 y3="0.997307"
                                 z3="-0.470812"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.300614"
                                 y3="1.893872"
                                 z3="1.213052"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.191753"
                                 y3="2.828444"
                                 z3="-1.893249"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.205559"
                                 y3="4.049353"
                                 z3="-2.230423"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.434787"
                                 y3="1.662475"
                                 z3="-1.892489"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.121674"
                                 y3="-3.026206"
                                 z3="3.142215"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.10558"
                                 y3="1.885706"
                                 z3="3.906324"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.512515"
                                 y3="-2.999739"
                                 z3="0.499128"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.455408"
                                 y3="3.035757"
                                 z3="-0.218346"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.585689"
                                 y3="-3.455105"
                                 z3="2.536724"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.994273"
                                 y3="0.04983"
                                 z3="2.985944"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2297,-2.4045,2.2024;.4108,-.8435,3.3377;.3265,2.3794,-2.3364;.4793,1.9679,-4.0264;-3.6981,.7714,-3.2379;3.1116,1.9399,-.448;3.8258,.4131,-.8966;-1.9399,-2.6634,-.7311;-2.8528,.4056,-1.7461;-3.0976,-1.496,-1.8278;1.4022,.7086,2.6589;-1.4494,-3.755,-2.0046;1.0731,-.99,.8687;-1.2789,-.6368,-.4935;.9117,.8713,-1.0642;-.2504,1.1132,1.3983;.0749,.1134,.1422;-3.2434,-3.4294,.1471;-3.8885,.9973,-.4708;2.3006,1.8939,1.2131;2.1918,2.8284,-1.8932;-.2056,4.0494,-2.2304;-1.4348,1.6625,-1.8925;-1.1217,-3.0262,3.1422;1.1056,1.8857,3.9063;-.5125,-2.9997,.4991;4.4554,3.0358,-.2183;1.5857,-3.4551,2.5367;2.9943,.0498,2.9859;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">141</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">141</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45076433</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210747</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">0.00053751</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">0.00210747</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053751</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04513100</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">0.00856605</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="W"
                                 id="a1"
                                 x3="0.225855"
                                 y3="-2.399879"
                                 z3="2.208142"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.406452"
                                 y3="-0.835118"
                                 z3="3.33739"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.32269"
                                 y3="2.385733"
                                 z3="-2.325921"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.466361"
                                 y3="2.003935"
                                 z3="-4.023991"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.692016"
                                 y3="0.76302"
                                 z3="-3.245966"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.118913"
                                 y3="1.931884"
                                 z3="-0.454947"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.823075"
                                 y3="0.40136"
                                 z3="-0.907414"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.936702"
                                 y3="-2.667016"
                                 z3="-0.730744"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.85296"
                                 y3="0.399759"
                                 z3="-1.750053"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.09289"
                                 y3="-1.502219"
                                 z3="-1.832086"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.402695"
                                 y3="0.712576"
                                 z3="2.654079"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.437769"
                                 y3="-3.756527"
                                 z3="-2.002674"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.070266"
                                 y3="-0.990096"
                                 z3="0.869298"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.281034"
                                 y3="-0.638623"
                                 z3="-0.491979"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.909921"
                                 y3="0.865648"
                                 z3="-1.070626"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.248386"
                                 y3="1.11871"
                                 z3="1.391592"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.073934"
                                 y3="0.113006"
                                 z3="0.13955"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.243059"
                                 y3="-3.436573"
                                 z3="0.140038"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.895946"
                                 y3="0.988871"
                                 z3="-0.479504"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.307891"
                                 y3="1.889933"
                                 z3="1.205327"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.19394"
                                 y3="2.825938"
                                 z3="-1.892104"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.206493"
                                 y3="4.054045"
                                 z3="-2.185292"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.437794"
                                 y3="1.661088"
                                 z3="-1.890321"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.126165"
                                 y3="-3.019318"
                                 z3="3.148532"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.106732"
                                 y3="1.894665"
                                 z3="3.896733"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.514648"
                                 y3="-3.000195"
                                 z3="0.505817"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.468567"
                                 y3="3.020594"
                                 z3="-0.22572"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.58142"
                                 y3="-3.449497"
                                 z3="2.547201"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.99245"
                                 y3="0.051195"
                                 z3="2.986345"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2259,-2.3999,2.2081;.4065,-.8351,3.3374;.3227,2.3857,-2.3259;.4664,2.0039,-4.024;-3.692,.763,-3.246;3.1189,1.9319,-.4549;3.8231,.4014,-.9074;-1.9367,-2.667,-.7307;-2.853,.3998,-1.7501;-3.0929,-1.5022,-1.8321;1.4027,.7126,2.6541;-1.4378,-3.7565,-2.0027;1.0703,-.9901,.8693;-1.281,-.6386,-.492;.9099,.8656,-1.0706;-.2484,1.1187,1.3916;.0739,.113,.1396;-3.2431,-3.4366,.14;-3.8959,.9889,-.4795;2.3079,1.8899,1.2053;2.1939,2.8259,-1.8921;-.2065,4.054,-2.1853;-1.4378,1.6611,-1.8903;-1.1262,-3.0193,3.1485;1.1067,1.8947,3.8967;-.5146,-3.0002,.5058;4.4686,3.0206,-.2257;1.5814,-3.4495,2.5472;2.9924,.0512,2.9863;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">142</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">142</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45084659</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216231</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">0.00056091</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">0.00216231</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056091</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04271039</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">0.00802326</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="W"
                                 id="a1"
                                 x3="0.222626"
                                 y3="-2.395552"
                                 z3="2.213298"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.403053"
                                 y3="-0.827491"
                                 z3="3.337131"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.3193"
                                 y3="2.391377"
                                 z3="-2.31607"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.453958"
                                 y3="2.038039"
                                 z3="-4.021158"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.686075"
                                 y3="0.755426"
                                 z3="-3.253767"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.125533"
                                 y3="1.923977"
                                 z3="-0.461358"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.821522"
                                 y3="0.390315"
                                 z3="-0.916237"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.933839"
                                 y3="-2.67009"
                                 z3="-0.730605"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853072"
                                 y3="0.3947"
                                 z3="-1.753948"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.088905"
                                 y3="-1.507802"
                                 z3="-1.835904"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.402855"
                                 y3="0.71613"
                                 z3="2.649829"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.426471"
                                 y3="-3.757276"
                                 z3="-2.001152"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.067482"
                                 y3="-0.990214"
                                 z3="0.86996"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.283459"
                                 y3="-0.639962"
                                 z3="-0.490141"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.907693"
                                 y3="0.859571"
                                 z3="-1.077279"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.24589"
                                 y3="1.124203"
                                 z3="1.385178"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.072994"
                                 y3="0.112656"
                                 z3="0.137154"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.242162"
                                 y3="-3.443791"
                                 z3="0.133648"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.903031"
                                 y3="0.981732"
                                 z3="-0.488135"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.313469"
                                 y3="1.886226"
                                 z3="1.198155"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.196127"
                                 y3="2.822265"
                                 z3="-1.89152"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.207048"
                                 y3="4.057283"
                                 z3="-2.142581"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.440837"
                                 y3="1.660479"
                                 z3="-1.888715"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.129667"
                                 y3="-3.01238"
                                 z3="3.155008"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.107195"
                                 y3="1.902654"
                                 z3="3.888219"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.516903"
                                 y3="-3.000765"
                                 z3="0.512146"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.480213"
                                 y3="3.006657"
                                 z3="-0.23352"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.577844"
                                 y3="-3.444341"
                                 z3="2.556335"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.990799"
                                 y3="0.052875"
                                 z3="2.986729"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2226,-2.3956,2.2133;.4031,-.8275,3.3371;.3193,2.3914,-2.3161;.454,2.038,-4.0212;-3.6861,.7554,-3.2538;3.1255,1.924,-.4614;3.8215,.3903,-.9162;-1.9338,-2.6701,-.7306;-2.8531,.3947,-1.7539;-3.0889,-1.5078,-1.8359;1.4029,.7161,2.6498;-1.4265,-3.7573,-2.0012;1.0675,-.9902,.87;-1.2835,-.64,-.4901;.9077,.8596,-1.0773;-.2459,1.1242,1.3852;.073,.1127,.1372;-3.2422,-3.4438,.1336;-3.903,.9817,-.4881;2.3135,1.8862,1.1982;2.1961,2.8223,-1.8915;-.207,4.0573,-2.1426;-1.4408,1.6605,-1.8887;-1.1297,-3.0124,3.155;1.1072,1.9027,3.8882;-.5169,-3.0008,.5121;4.4802,3.0067,-.2335;1.5778,-3.4443,2.5563;2.9908,.0529,2.9867;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">143</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">143</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45091844</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00215957</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">0.00057315</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">0.00215957</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057315</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04129363</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">0.00819971</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="W"
                                 id="a1"
                                 x3="0.217356"
                                 y3="-2.390514"
                                 z3="2.218937"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.397724"
                                 y3="-0.819288"
                                 z3="3.336091"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.315217"
                                 y3="2.397411"
                                 z3="-2.306641"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.438854"
                                 y3="2.072897"
                                 z3="-4.018336"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.680544"
                                 y3="0.748498"
                                 z3="-3.259553"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.134546"
                                 y3="1.919097"
                                 z3="-0.468628"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.823022"
                                 y3="0.382336"
                                 z3="-0.92481"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.930665"
                                 y3="-2.67407"
                                 z3="-0.730796"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853114"
                                 y3="0.388912"
                                 z3="-1.756554"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.084701"
                                 y3="-1.51427"
                                 z3="-1.840326"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.403033"
                                 y3="0.718079"
                                 z3="2.644674"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.414113"
                                 y3="-3.758708"
                                 z3="-1.999808"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.06479"
                                 y3="-0.991396"
                                 z3="0.870466"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.285443"
                                 y3="-0.64194"
                                 z3="-0.488538"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.905412"
                                 y3="0.852582"
                                 z3="-1.083974"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.241203"
                                 y3="1.128651"
                                 z3="1.378221"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.073019"
                                 y3="0.111935"
                                 z3="0.133729"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.240499"
                                 y3="-3.452301"
                                 z3="0.12745"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.909899"
                                 y3="0.972136"
                                 z3="-0.494516"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.319919"
                                 y3="1.883411"
                                 z3="1.190415"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.198529"
                                 y3="2.818123"
                                 z3="-1.892381"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.205992"
                                 y3="4.060833"
                                 z3="-2.101288"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.444696"
                                 y3="1.661201"
                                 z3="-1.885105"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.136881"
                                 y3="-3.002984"
                                 z3="3.160884"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.108756"
                                 y3="1.90995"
                                 z3="3.878089"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.519593"
                                 y3="-3.001552"
                                 z3="0.518231"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.493444"
                                 y3="2.996327"
                                 z3="-0.240254"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.570434"
                                 y3="-3.440124"
                                 z3="2.568742"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.988588"
                                 y3="0.051669"
                                 z3="2.986279"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2174,-2.3905,2.2189;.3977,-.8193,3.3361;.3152,2.3974,-2.3066;.4389,2.0729,-4.0183;-3.6805,.7485,-3.2596;3.1345,1.9191,-.4686;3.823,.3823,-.9248;-1.9307,-2.6741,-.7308;-2.8531,.3889,-1.7566;-3.0847,-1.5143,-1.8403;1.403,.7181,2.6447;-1.4141,-3.7587,-1.9998;1.0648,-.9914,.8705;-1.2854,-.6419,-.4885;.9054,.8526,-1.084;-.2412,1.1287,1.3782;.073,.1119,.1337;-3.2405,-3.4523,.1275;-3.9099,.9721,-.4945;2.3199,1.8834,1.1904;2.1985,2.8181,-1.8924;-.206,4.0608,-2.1013;-1.4447,1.6612,-1.8851;-1.1369,-3.003,3.1609;1.1088,1.91,3.8781;-.5196,-3.0016,.5182;4.4934,2.9963,-.2403;1.5704,-3.4401,2.5687;2.9886,.0517,2.9863;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">144</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">144</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45096311</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00303017</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">0.00062758</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">0.00303017</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062758</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04393942</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">0.00807777</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="W"
                                 id="a1"
                                 x3="0.213567"
                                 y3="-2.386081"
                                 z3="2.224464"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.395792"
                                 y3="-0.811332"
                                 z3="3.336761"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.311976"
                                 y3="2.402499"
                                 z3="-2.295005"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.427303"
                                 y3="2.105643"
                                 z3="-4.01225"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.673475"
                                 y3="0.740783"
                                 z3="-3.268836"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.139612"
                                 y3="1.911833"
                                 z3="-0.475019"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.823894"
                                 y3="0.374485"
                                 z3="-0.935709"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.928504"
                                 y3="-2.676909"
                                 z3="-0.730668"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852416"
                                 y3="0.383995"
                                 z3="-1.76162"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.080383"
                                 y3="-1.519398"
                                 z3="-1.844723"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.405317"
                                 y3="0.72117"
                                 z3="2.640639"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.403028"
                                 y3="-3.759867"
                                 z3="-1.997356"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.062133"
                                 y3="-0.992492"
                                 z3="0.870526"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.287452"
                                 y3="-0.64365"
                                 z3="-0.487728"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.904057"
                                 y3="0.846831"
                                 z3="-1.091649"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.23899"
                                 y3="1.134221"
                                 z3="1.371502"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.072458"
                                 y3="0.110997"
                                 z3="0.131486"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.240642"
                                 y3="-3.458679"
                                 z3="0.121038"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.916923"
                                 y3="0.965451"
                                 z3="-0.505218"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.325332"
                                 y3="1.876447"
                                 z3="1.183589"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.19948"
                                 y3="2.815872"
                                 z3="-1.891198"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.208484"
                                 y3="4.061581"
                                 z3="-2.057348"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.447587"
                                 y3="1.659999"
                                 z3="-1.884091"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.142532"
                                 y3="-2.99284"
                                 z3="3.167159"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.11255"
                                 y3="1.917551"
                                 z3="3.870273"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.522742"
                                 y3="-3.002397"
                                 z3="0.52577"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.501274"
                                 y3="2.985781"
                                 z3="-0.24924"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.565498"
                                 y3="-3.435133"
                                 z3="2.578694"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.988215"
                                 y3="0.050538"
                                 z3="2.986457"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2136,-2.3861,2.2245;.3958,-.8113,3.3368;.312,2.4025,-2.295;.4273,2.1056,-4.0122;-3.6735,.7408,-3.2688;3.1396,1.9118,-.475;3.8239,.3745,-.9357;-1.9285,-2.6769,-.7307;-2.8524,.384,-1.7616;-3.0804,-1.5194,-1.8447;1.4053,.7212,2.6406;-1.403,-3.7599,-1.9974;1.0621,-.9925,.8705;-1.2875,-.6437,-.4877;.9041,.8468,-1.0916;-.239,1.1342,1.3715;.0725,.111,.1315;-3.2406,-3.4587,.121;-3.9169,.9655,-.5052;2.3253,1.8764,1.1836;2.1995,2.8159,-1.8912;-.2085,4.0616,-2.0573;-1.4476,1.66,-1.8841;-1.1425,-2.9928,3.1672;1.1125,1.9176,3.8703;-.5227,-3.0024,.5258;4.5013,2.9858,-.2492;1.5655,-3.4351,2.5787;2.9882,.0505,2.9865;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">145</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">145</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45103504</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00260159</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">0.00055795</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">0.00260159</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055795</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04166216</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">0.00766085</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="W"
                                 id="a1"
                                 x3="0.209024"
                                 y3="-2.381521"
                                 z3="2.229084"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.391903"
                                 y3="-0.8035"
                                 z3="3.335984"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.309133"
                                 y3="2.407004"
                                 z3="-2.284885"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.414993"
                                 y3="2.13733"
                                 z3="-4.007511"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.667991"
                                 y3="0.733382"
                                 z3="-3.275006"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.146918"
                                 y3="1.907029"
                                 z3="-0.480906"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.824166"
                                 y3="0.366889"
                                 z3="-0.943294"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.926317"
                                 y3="-2.68034"
                                 z3="-0.730772"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852158"
                                 y3="0.379006"
                                 z3="-1.764336"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.077001"
                                 y3="-1.524927"
                                 z3="-1.847953"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.405811"
                                 y3="0.724233"
                                 z3="2.635859"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.392371"
                                 y3="-3.760613"
                                 z3="-1.99618"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.060094"
                                 y3="-0.993454"
                                 z3="0.870505"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.289478"
                                 y3="-0.645509"
                                 z3="-0.486011"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.902335"
                                 y3="0.840416"
                                 z3="-1.098703"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.23575"
                                 y3="1.138036"
                                 z3="1.364952"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.072492"
                                 y3="0.109738"
                                 z3="0.128216"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.240227"
                                 y3="-3.466736"
                                 z3="0.1140"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.922816"
                                 y3="0.958648"
                                 z3="-0.512323"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.331048"
                                 y3="1.873827"
                                 z3="1.17642"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.201731"
                                 y3="2.812388"
                                 z3="-1.891559"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.208648"
                                 y3="4.062094"
                                 z3="-2.015686"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.450327"
                                 y3="1.658745"
                                 z3="-1.881805"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.148776"
                                 y3="-2.983849"
                                 z3="3.172081"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.114915"
                                 y3="1.925163"
                                 z3="3.861424"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.525783"
                                 y3="-3.003334"
                                 z3="0.531754"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.512275"
                                 y3="2.976457"
                                 z3="-0.256508"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.559213"
                                 y3="-3.4308"
                                 z3="2.589103"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.986892"
                                 y3="0.051101"
                                 z3="2.984754"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.209,-2.3815,2.2291;.3919,-.8035,3.336;.3091,2.407,-2.2849;.415,2.1373,-4.0075;-3.668,.7334,-3.275;3.1469,1.907,-.4809;3.8242,.3669,-.9433;-1.9263,-2.6803,-.7308;-2.8522,.379,-1.7643;-3.077,-1.5249,-1.848;1.4058,.7242,2.6359;-1.3924,-3.7606,-1.9962;1.0601,-.9935,.8705;-1.2895,-.6455,-.486;.9023,.8404,-1.0987;-.2357,1.138,1.365;.0725,.1097,.1282;-3.2402,-3.4667,.114;-3.9228,.9586,-.5123;2.331,1.8738,1.1764;2.2017,2.8124,-1.8916;-.2086,4.0621,-2.0157;-1.4503,1.6587,-1.8818;-1.1488,-2.9838,3.1721;1.1149,1.9252,3.8614;-.5258,-3.0033,.5318;4.5123,2.9765,-.2565;1.5592,-3.4308,2.5891;2.9869,.0511,2.9848;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">146</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">146</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45109432</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00267296</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">0.00056634</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">0.00267296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056634</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04169676</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">0.00787511</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="W"
                                 id="a1"
                                 x3="0.203232"
                                 y3="-2.376791"
                                 z3="2.233979"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.387757"
                                 y3="-0.795002"
                                 z3="3.335324"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.305952"
                                 y3="2.41146"
                                 z3="-2.273469"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.401575"
                                 y3="2.167786"
                                 z3="-4.000873"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.661695"
                                 y3="0.726132"
                                 z3="-3.281246"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.154911"
                                 y3="1.904169"
                                 z3="-0.487096"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.826167"
                                 y3="0.361993"
                                 z3="-0.95192"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.924343"
                                 y3="-2.684017"
                                 z3="-0.731315"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.85143"
                                 y3="0.373734"
                                 z3="-1.766952"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.072913"
                                 y3="-1.530839"
                                 z3="-1.852248"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.407321"
                                 y3="0.726695"
                                 z3="2.630808"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.381618"
                                 y3="-3.762252"
                                 z3="-1.994665"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.05771"
                                 y3="-0.995602"
                                 z3="0.870327"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.291218"
                                 y3="-0.647578"
                                 z3="-0.484665"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.90091"
                                 y3="0.833403"
                                 z3="-1.105942"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.231379"
                                 y3="1.141241"
                                 z3="1.358202"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.072942"
                                 y3="0.107772"
                                 z3="0.124471"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.240021"
                                 y3="-3.474774"
                                 z3="0.106571"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.929253"
                                 y3="0.950141"
                                 z3="-0.519572"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.337536"
                                 y3="1.870374"
                                 z3="1.169149"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.203638"
                                 y3="2.808774"
                                 z3="-1.892096"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.208232"
                                 y3="4.06249"
                                 z3="-1.973989"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.453916"
                                 y3="1.658507"
                                 z3="-1.877819"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.157538"
                                 y3="-2.972286"
                                 z3="3.176768"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.119518"
                                 y3="1.933015"
                                 z3="3.851802"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.529479"
                                 y3="-3.004764"
                                 z3="0.538097"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.522646"
                                 y3="2.970634"
                                 z3="-0.264146"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.550405"
                                 y3="-3.427345"
                                 z3="2.600832"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.986115"
                                 y3="0.04983"
                                 z3="2.982383"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.2032,-2.3768,2.234;.3878,-.795,3.3353;.306,2.4115,-2.2735;.4016,2.1678,-4.0009;-3.6617,.7261,-3.2812;3.1549,1.9042,-.4871;3.8262,.362,-.9519;-1.9243,-2.684,-.7313;-2.8514,.3737,-1.767;-3.0729,-1.5308,-1.8522;1.4073,.7267,2.6308;-1.3816,-3.7623,-1.9947;1.0577,-.9956,.8703;-1.2912,-.6476,-.4847;.9009,.8334,-1.1059;-.2314,1.1412,1.3582;.0729,.1078,.1245;-3.24,-3.4748,.1066;-3.9293,.9501,-.5196;2.3375,1.8704,1.1691;2.2036,2.8088,-1.8921;-.2082,4.0625,-1.974;-1.4539,1.6585,-1.8778;-1.1575,-2.9723,3.1768;1.1195,1.933,3.8518;-.5295,-3.0048,.5381;4.5226,2.9706,-.2641;1.5504,-3.4273,2.6008;2.9861,.0498,2.9824;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">147</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">147</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45113647</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00237603</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">0.00053656</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">0.00237603</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053656</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03993272</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">0.00754446</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="W"
                                 id="a1"
                                 x3="0.197503"
                                 y3="-2.372405"
                                 z3="2.238171"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.38402"
                                 y3="-0.78696"
                                 z3="3.334339"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.303274"
                                 y3="2.415144"
                                 z3="-2.262276"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.389187"
                                 y3="2.196844"
                                 z3="-3.993682"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.656236"
                                 y3="0.719331"
                                 z3="-3.286461"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.163205"
                                 y3="1.902137"
                                 z3="-0.492862"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.82886"
                                 y3="0.358038"
                                 z3="-0.959794"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.922783"
                                 y3="-2.687959"
                                 z3="-0.732078"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.851008"
                                 y3="0.368764"
                                 z3="-1.768993"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.069605"
                                 y3="-1.536539"
                                 z3="-1.855536"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.408233"
                                 y3="0.729643"
                                 z3="2.625998"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.371741"
                                 y3="-3.763696"
                                 z3="-1.993913"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.055916"
                                 y3="-0.99784"
                                 z3="0.869736"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.293158"
                                 y3="-0.649833"
                                 z3="-0.483147"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.899553"
                                 y3="0.826206"
                                 z3="-1.113275"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.226567"
                                 y3="1.144616"
                                 z3="1.350931"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.07349"
                                 y3="0.105355"
                                 z3="0.120717"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.240143"
                                 y3="-3.483293"
                                 z3="0.098886"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.935114"
                                 y3="0.942362"
                                 z3="-0.525697"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.343835"
                                 y3="1.868034"
                                 z3="1.162242"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.205749"
                                 y3="2.805228"
                                 z3="-1.892805"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.207592"
                                 y3="4.061586"
                                 z3="-1.934057"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.45729"
                                 y3="1.65797"
                                 z3="-1.874038"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.166207"
                                 y3="-2.960775"
                                 z3="3.181212"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.12329"
                                 y3="1.94091"
                                 z3="3.842724"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.533245"
                                 y3="-3.006596"
                                 z3="0.543882"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.533368"
                                 y3="2.965758"
                                 z3="-0.271715"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.541459"
                                 y3="-3.424686"
                                 z3="2.61184"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.985048"
                                 y3="0.049556"
                                 z3="2.98035"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1975,-2.3724,2.2382;.384,-.787,3.3343;.3033,2.4151,-2.2623;.3892,2.1968,-3.9937;-3.6562,.7193,-3.2865;3.1632,1.9021,-.4929;3.8289,.358,-.9598;-1.9228,-2.688,-.7321;-2.851,.3688,-1.769;-3.0696,-1.5365,-1.8555;1.4082,.7296,2.626;-1.3717,-3.7637,-1.9939;1.0559,-.9978,.8697;-1.2932,-.6498,-.4831;.8996,.8262,-1.1133;-.2266,1.1446,1.3509;.0735,.1054,.1207;-3.2401,-3.4833,.0989;-3.9351,.9424,-.5257;2.3438,1.868,1.1622;2.2057,2.8052,-1.8928;-.2076,4.0616,-1.9341;-1.4573,1.658,-1.874;-1.1662,-2.9608,3.1812;1.1233,1.9409,3.8427;-.5332,-3.0066,.5439;4.5334,2.9658,-.2717;1.5415,-3.4247,2.6118;2.985,.0496,2.9804;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">148</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">148</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45116092</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00221676</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">0.00051314</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">0.00221676</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051314</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03871256</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">0.00721396</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="W"
                                 id="a1"
                                 x3="0.191874"
                                 y3="-2.36824"
                                 z3="2.24238"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.381099"
                                 y3="-0.779556"
                                 z3="3.333872"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.300628"
                                 y3="2.417834"
                                 z3="-2.252263"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.376864"
                                 y3="2.225008"
                                 z3="-3.987312"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.650101"
                                 y3="0.712667"
                                 z3="-3.29216"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.170831"
                                 y3="1.90063"
                                 z3="-0.49782"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.832877"
                                 y3="0.35532"
                                 z3="-0.966406"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.921612"
                                 y3="-2.691576"
                                 z3="-0.732509"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.850969"
                                 y3="0.364047"
                                 z3="-1.771053"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.06703"
                                 y3="-1.541796"
                                 z3="-1.858444"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.409561"
                                 y3="0.731975"
                                 z3="2.621537"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.362546"
                                 y3="-3.76434"
                                 z3="-1.993268"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.053649"
                                 y3="-0.999913"
                                 z3="0.869667"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.295744"
                                 y3="-0.651887"
                                 z3="-0.481244"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.89807"
                                 y3="0.818067"
                                 z3="-1.121142"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.222338"
                                 y3="1.148296"
                                 z3="1.343992"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.073646"
                                 y3="0.103361"
                                 z3="0.117496"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.240348"
                                 y3="-3.49171"
                                 z3="0.091711"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.941252"
                                 y3="0.935928"
                                 z3="-0.532359"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.34979"
                                 y3="1.865774"
                                 z3="1.155323"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.207776"
                                 y3="2.800887"
                                 z3="-1.893981"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.206256"
                                 y3="4.059431"
                                 z3="-1.895344"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.460114"
                                 y3="1.656799"
                                 z3="-1.870813"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.174411"
                                 y3="-2.95026"
                                 z3="3.185558"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.128287"
                                 y3="1.947977"
                                 z3="3.834221"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.537176"
                                 y3="-3.007775"
                                 z3="0.549586"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.54234"
                                 y3="2.962706"
                                 z3="-0.277503"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.533064"
                                 y3="-3.42198"
                                 z3="2.621741"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.984841"
                                 y3="0.049228"
                                 z3="2.977235"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1919,-2.3682,2.2424;.3811,-.7796,3.3339;.3006,2.4178,-2.2523;.3769,2.225,-3.9873;-3.6501,.7127,-3.2922;3.1708,1.9006,-.4978;3.8329,.3553,-.9664;-1.9216,-2.6916,-.7325;-2.851,.364,-1.7711;-3.067,-1.5418,-1.8584;1.4096,.732,2.6215;-1.3625,-3.7643,-1.9933;1.0536,-.9999,.8697;-1.2957,-.6519,-.4812;.8981,.8181,-1.1211;-.2223,1.1483,1.344;.0736,.1034,.1175;-3.2403,-3.4917,.0917;-3.9413,.9359,-.5324;2.3498,1.8658,1.1553;2.2078,2.8009,-1.894;-.2063,4.0594,-1.8953;-1.4601,1.6568,-1.8708;-1.1744,-2.9503,3.1856;1.1283,1.948,3.8342;-.5372,-3.0078,.5496;4.5423,2.9627,-.2775;1.5331,-3.422,2.6217;2.9848,.0492,2.9772;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">149</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">149</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45119048</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00234036</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">0.00051486</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">0.00234036</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051486</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03063955</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">0.00569902</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="W"
                                 id="a1"
                                 x3="0.187925"
                                 y3="-2.365431"
                                 z3="2.243896"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.378798"
                                 y3="-0.773555"
                                 z3="3.332308"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.299571"
                                 y3="2.41855"
                                 z3="-2.242624"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.368217"
                                 y3="2.244665"
                                 z3="-3.980048"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.6467"
                                 y3="0.708008"
                                 z3="-3.295144"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.178279"
                                 y3="1.900232"
                                 z3="-0.501018"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.835655"
                                 y3="0.352369"
                                 z3="-0.968143"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.921344"
                                 y3="-2.694241"
                                 z3="-0.733988"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.851065"
                                 y3="0.361165"
                                 z3="-1.771623"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.065474"
                                 y3="-1.545548"
                                 z3="-1.860019"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.409049"
                                 y3="0.735375"
                                 z3="2.618153"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.354918"
                                 y3="-3.763875"
                                 z3="-1.994035"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.052369"
                                 y3="-1.00187"
                                 z3="0.868464"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.298674"
                                 y3="-0.653039"
                                 z3="-0.478304"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.895762"
                                 y3="0.81081"
                                 z3="-1.12734"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.217471"
                                 y3="1.150194"
                                 z3="1.338471"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.073605"
                                 y3="0.100526"
                                 z3="0.11425"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.240186"
                                 y3="-3.49967"
                                 z3="0.084967"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.9463"
                                 y3="0.93125"
                                 z3="-0.536329"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.353738"
                                 y3="1.867045"
                                 z3="1.150824"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.210821"
                                 y3="2.794785"
                                 z3="-1.896012"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.204656"
                                 y3="4.056257"
                                 z3="-1.864704"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.463438"
                                 y3="1.656664"
                                 z3="-1.867914"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.179964"
                                 y3="-2.940958"
                                 z3="3.188593"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.129535"
                                 y3="1.954711"
                                 z3="3.828065"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.540249"
                                 y3="-3.009785"
                                 z3="0.553076"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.55165"
                                 y3="2.960732"
                                 z3="-0.285095"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.526962"
                                 y3="-3.420107"
                                 z3="2.627387"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.983803"
                                 y3="0.051642"
                                 z3="2.97459"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1879,-2.3654,2.2439;.3788,-.7736,3.3323;.2996,2.4186,-2.2426;.3682,2.2447,-3.98;-3.6467,.708,-3.2951;3.1783,1.9002,-.501;3.8357,.3524,-.9681;-1.9213,-2.6942,-.734;-2.8511,.3612,-1.7716;-3.0655,-1.5455,-1.86;1.409,.7354,2.6182;-1.3549,-3.7639,-1.994;1.0524,-1.0019,.8685;-1.2987,-.653,-.4783;.8958,.8108,-1.1273;-.2175,1.1502,1.3385;.0736,.1005,.1143;-3.2402,-3.4997,.085;-3.9463,.9313,-.5363;2.3537,1.867,1.1508;2.2108,2.7948,-1.896;-.2047,4.0563,-1.8647;-1.4634,1.6567,-1.8679;-1.18,-2.941,3.1886;1.1295,1.9547,3.8281;-.5402,-3.0098,.5531;4.5517,2.9607,-.2851;1.527,-3.4201,2.6274;2.9838,.0516,2.9746;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">150</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">150</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45120343</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00142797</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">0.00048887</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">0.00142797</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048887</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03463464</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">0.00657603</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="W"
                                 id="a1"
                                 x3="0.182807"
                                 y3="-2.361496"
                                 z3="2.247538"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37772"
                                 y3="-0.767407"
                                 z3="3.332297"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.297053"
                                 y3="2.419388"
                                 z3="-2.234525"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.357011"
                                 y3="2.269853"
                                 z3="-3.97467"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.643258"
                                 y3="0.702687"
                                 z3="-3.298882"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.185769"
                                 y3="1.899619"
                                 z3="-0.505296"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.841821"
                                 y3="0.35102"
                                 z3="-0.972405"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.920052"
                                 y3="-2.697626"
                                 z3="-0.734469"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.852192"
                                 y3="0.357173"
                                 z3="-1.772817"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.064682"
                                 y3="-1.549792"
                                 z3="-1.861029"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.410535"
                                 y3="0.737488"
                                 z3="2.614439"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.345373"
                                 y3="-3.76203"
                                 z3="-1.995176"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.050419"
                                 y3="-1.003795"
                                 z3="0.868338"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.301525"
                                 y3="-0.655163"
                                 z3="-0.476348"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.894206"
                                 y3="0.801847"
                                 z3="-1.13548"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.214271"
                                 y3="1.15431"
                                 z3="1.331088"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.073639"
                                 y3="0.09877"
                                 z3="0.111438"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.239788"
                                 y3="-3.509261"
                                 z3="0.077117"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.951733"
                                 y3="0.926437"
                                 z3="-0.540949"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.359042"
                                 y3="1.865831"
                                 z3="1.144333"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.212812"
                                 y3="2.789292"
                                 z3="-1.89808"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.201841"
                                 y3="4.052184"
                                 z3="-1.83007"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.46611"
                                 y3="1.65499"
                                 z3="-1.865755"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.188679"
                                 y3="-2.930291"
                                 z3="3.191311"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.133707"
                                 y3="1.960655"
                                 z3="3.820802"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.543738"
                                 y3="-3.011072"
                                 z3="0.557887"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.559506"
                                 y3="2.959698"
                                 z3="-0.289289"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.518099"
                                 y3="-3.418875"
                                 z3="2.637451"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.984397"
                                 y3="0.052464"
                                 z3="2.9719"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1828,-2.3615,2.2475;.3777,-.7674,3.3323;.2971,2.4194,-2.2345;.357,2.2699,-3.9747;-3.6433,.7027,-3.2989;3.1858,1.8996,-.5053;3.8418,.351,-.9724;-1.9201,-2.6976,-.7345;-2.8522,.3572,-1.7728;-3.0647,-1.5498,-1.861;1.4105,.7375,2.6144;-1.3454,-3.762,-1.9952;1.0504,-1.0038,.8683;-1.3015,-.6552,-.4763;.8942,.8018,-1.1355;-.2143,1.1543,1.3311;.0736,.0988,.1114;-3.2398,-3.5093,.0771;-3.9517,.9264,-.5409;2.359,1.8658,1.1443;2.2128,2.7893,-1.8981;-.2018,4.0522,-1.8301;-1.4661,1.655,-1.8658;-1.1887,-2.9303,3.1913;1.1337,1.9607,3.8208;-.5437,-3.0111,.5579;4.5595,2.9597,-.2893;1.5181,-3.4189,2.6375;2.9844,.0525,2.9719;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">151</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">151</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45122893</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180053</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">0.00044490</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">0.00180053</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044490</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03018128</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">0.00561242</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="W"
                                 id="a1"
                                 x3="0.178445"
                                 y3="-2.358469"
                                 z3="2.249473"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.375684"
                                 y3="-0.761685"
                                 z3="3.330933"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.296051"
                                 y3="2.419118"
                                 z3="-2.22687"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.348371"
                                 y3="2.28976"
                                 z3="-3.96902"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.641781"
                                 y3="0.698609"
                                 z3="-3.300425"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.192982"
                                 y3="1.899746"
                                 z3="-0.507835"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.847245"
                                 y3="0.349573"
                                 z3="-0.972835"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.919628"
                                 y3="-2.700332"
                                 z3="-0.735643"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.853142"
                                 y3="0.354597"
                                 z3="-1.772696"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.06495"
                                 y3="-1.552906"
                                 z3="-1.860829"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.40974"
                                 y3="0.740497"
                                 z3="2.610802"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.33742"
                                 y3="-3.759864"
                                 z3="-1.996914"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.049517"
                                 y3="-1.006007"
                                 z3="0.867696"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.304044"
                                 y3="-0.657025"
                                 z3="-0.473822"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.89273"
                                 y3="0.793352"
                                 z3="-1.142855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.210245"
                                 y3="1.15553"
                                 z3="1.325055"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074233"
                                 y3="0.095588"
                                 z3="0.107893"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.239017"
                                 y3="-3.518622"
                                 z3="0.069956"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.955318"
                                 y3="0.923965"
                                 z3="-0.54319"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.362632"
                                 y3="1.866739"
                                 z3="1.138987"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.215481"
                                 y3="2.782752"
                                 z3="-1.900348"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.198753"
                                 y3="4.047321"
                                 z3="-1.799889"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.468274"
                                 y3="1.653383"
                                 z3="-1.864028"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.195048"
                                 y3="-2.921085"
                                 z3="3.19397"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.135095"
                                 y3="1.966852"
                                 z3="3.814392"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.546952"
                                 y3="-3.012393"
                                 z3="0.561311"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.56698"
                                 y3="2.960032"
                                 z3="-0.294494"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.511241"
                                 y3="-3.417177"
                                 z3="2.64378"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.983444"
                                 y3="0.055052"
                                 z3="2.968146"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1784,-2.3585,2.2495;.3757,-.7617,3.3309;.2961,2.4191,-2.2269;.3484,2.2898,-3.969;-3.6418,.6986,-3.3004;3.193,1.8997,-.5078;3.8472,.3496,-.9728;-1.9196,-2.7003,-.7356;-2.8531,.3546,-1.7727;-3.065,-1.5529,-1.8608;1.4097,.7405,2.6108;-1.3374,-3.7599,-1.9969;1.0495,-1.006,.8677;-1.304,-.657,-.4738;.8927,.7934,-1.1429;-.2102,1.1555,1.3251;.0742,.0956,.1079;-3.239,-3.5186,.07;-3.9553,.924,-.5432;2.3626,1.8667,1.139;2.2155,2.7828,-1.9003;-.1988,4.0473,-1.7999;-1.4683,1.6534,-1.864;-1.195,-2.9211,3.194;1.1351,1.9669,3.8144;-.547,-3.0124,.5613;4.567,2.96,-.2945;1.5112,-3.4172,2.6438;2.9834,.0551,2.9681;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">152</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">152</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45120718</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00151615</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">0.00041959</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">0.00151615</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041959</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02959537</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">0.00557212</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="W"
                                 id="a1"
                                 x3="0.175025"
                                 y3="-2.355208"
                                 z3="2.251421"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.375598"
                                 y3="-0.756326"
                                 z3="3.33001"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.294643"
                                 y3="2.419218"
                                 z3="-2.219487"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.339388"
                                 y3="2.310339"
                                 z3="-3.963418"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.640187"
                                 y3="0.694232"
                                 z3="-3.30268"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.199575"
                                 y3="1.899245"
                                 z3="-0.510563"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.851009"
                                 y3="0.347015"
                                 z3="-0.972887"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.918775"
                                 y3="-2.70309"
                                 z3="-0.737005"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.854103"
                                 y3="0.351737"
                                 z3="-1.773337"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.064564"
                                 y3="-1.556375"
                                 z3="-1.861564"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.410746"
                                 y3="0.743167"
                                 z3="2.607689"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.329208"
                                 y3="-3.75804"
                                 z3="-1.998635"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.048116"
                                 y3="-1.007916"
                                 z3="0.867014"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.306711"
                                 y3="-0.65874"
                                 z3="-0.471602"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.890066"
                                 y3="0.785347"
                                 z3="-1.149368"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.206931"
                                 y3="1.157314"
                                 z3="1.319681"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.07393"
                                 y3="0.093317"
                                 z3="0.105278"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.237804"
                                 y3="-3.527429"
                                 z3="0.063127"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.959484"
                                 y3="0.920176"
                                 z3="-0.546262"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.365357"
                                 y3="1.867898"
                                 z3="1.134062"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.218154"
                                 y3="2.775811"
                                 z3="-1.902951"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.195222"
                                 y3="4.042787"
                                 z3="-1.770293"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.471549"
                                 y3="1.653226"
                                 z3="-1.862644"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.20211"
                                 y3="-2.910315"
                                 z3="3.195104"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.137062"
                                 y3="1.972363"
                                 z3="3.808462"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.549965"
                                 y3="-3.013526"
                                 z3="0.564738"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.574516"
                                 y3="2.958862"
                                 z3="-0.299627"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.504301"
                                 y3="-3.4164"
                                 z3="2.650753"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.984427"
                                 y3="0.058212"
                                 z3="2.965684"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.175,-2.3552,2.2514;.3756,-.7563,3.33;.2946,2.4192,-2.2195;.3394,2.3103,-3.9634;-3.6402,.6942,-3.3027;3.1996,1.8992,-.5106;3.851,.347,-.9729;-1.9188,-2.7031,-.737;-2.8541,.3517,-1.7733;-3.0646,-1.5564,-1.8616;1.4107,.7432,2.6077;-1.3292,-3.758,-1.9986;1.0481,-1.0079,.867;-1.3067,-.6587,-.4716;.8901,.7853,-1.1494;-.2069,1.1573,1.3197;.0739,.0933,.1053;-3.2378,-3.5274,.0631;-3.9595,.9202,-.5463;2.3654,1.8679,1.1341;2.2182,2.7758,-1.903;-.1952,4.0428,-1.7703;-1.4715,1.6532,-1.8626;-1.2021,-2.9103,3.1951;1.1371,1.9724,3.8085;-.55,-3.0135,.5647;4.5745,2.9589,-.2996;1.5043,-3.4164,2.6508;2.9844,.0582,2.9657;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">153</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">153</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45122385</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140670</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">0.00042030</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">0.00140670</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042030</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02156041</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">0.00462700</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="W"
                                 id="a1"
                                 x3="0.171241"
                                 y3="-2.353322"
                                 z3="2.252456"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.373502"
                                 y3="-0.752106"
                                 z3="3.328568"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.294986"
                                 y3="2.416426"
                                 z3="-2.215615"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.334403"
                                 y3="2.324224"
                                 z3="-3.960765"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.642606"
                                 y3="0.691438"
                                 z3="-3.301041"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.205729"
                                 y3="1.902415"
                                 z3="-0.511105"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.859506"
                                 y3="0.349848"
                                 z3="-0.969429"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.919372"
                                 y3="-2.70503"
                                 z3="-0.73756"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.855708"
                                 y3="0.350381"
                                 z3="-1.771702"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.068214"
                                 y3="-1.557839"
                                 z3="-1.85814"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.409885"
                                 y3="0.745208"
                                 z3="2.605017"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.323681"
                                 y3="-3.753288"
                                 z3="-2.001869"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.047676"
                                 y3="-1.010239"
                                 z3="0.866264"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.309463"
                                 y3="-0.660487"
                                 z3="-0.468695"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.889707"
                                 y3="0.775967"
                                 z3="-1.157064"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.203361"
                                 y3="1.158567"
                                 z3="1.313565"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074871"
                                 y3="0.089976"
                                 z3="0.101934"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.237343"
                                 y3="-3.537188"
                                 z3="0.056448"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.959871"
                                 y3="0.921761"
                                 z3="-0.544866"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.367245"
                                 y3="1.869729"
                                 z3="1.130337"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.221138"
                                 y3="2.76845"
                                 z3="-1.906602"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.191848"
                                 y3="4.035818"
                                 z3="-1.748733"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.471669"
                                 y3="1.64934"
                                 z3="-1.863587"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.207899"
                                 y3="-2.90376"
                                 z3="3.195816"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.138709"
                                 y3="1.976455"
                                 z3="3.804202"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.552884"
                                 y3="-3.015114"
                                 z3="0.566788"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.578559"
                                 y3="2.964934"
                                 z3="-0.300986"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.498324"
                                 y3="-3.415563"
                                 z3="2.655843"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.983736"
                                 y3="0.059899"
                                 z3="2.961222"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1712,-2.3533,2.2525;.3735,-.7521,3.3286;.295,2.4164,-2.2156;.3344,2.3242,-3.9608;-3.6426,.6914,-3.301;3.2057,1.9024,-.5111;3.8595,.3498,-.9694;-1.9194,-2.705,-.7376;-2.8557,.3504,-1.7717;-3.0682,-1.5578,-1.8581;1.4099,.7452,2.605;-1.3237,-3.7533,-2.0019;1.0477,-1.0102,.8663;-1.3095,-.6605,-.4687;.8897,.776,-1.1571;-.2034,1.1586,1.3136;.0749,.09,.1019;-3.2373,-3.5372,.0564;-3.9599,.9218,-.5449;2.3672,1.8697,1.1303;2.2211,2.7685,-1.9066;-.1918,4.0358,-1.7487;-1.4717,1.6493,-1.8636;-1.2079,-2.9038,3.1958;1.1387,1.9765,3.8042;-.5529,-3.0151,.5668;4.5786,2.9649,-.301;1.4983,-3.4156,2.6558;2.9837,.0599,2.9612;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">154</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">154</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45124010</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00134230</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">0.00039289</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">0.00134230</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039289</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02094730</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">0.00479167</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="W"
                                 id="a1"
                                 x3="0.169016"
                                 y3="-2.350369"
                                 z3="2.253718"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.376213"
                                 y3="-0.748899"
                                 z3="3.328811"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.294369"
                                 y3="2.415446"
                                 z3="-2.211045"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.32888"
                                 y3="2.338994"
                                 z3="-3.957003"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.64644"
                                 y3="0.689016"
                                 z3="-3.30014"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.210342"
                                 y3="1.899601"
                                 z3="-0.512691"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.860756"
                                 y3="0.344275"
                                 z3="-0.966438"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.917499"
                                 y3="-2.706669"
                                 z3="-0.739584"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.858062"
                                 y3="0.349343"
                                 z3="-1.771393"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.070037"
                                 y3="-1.559628"
                                 z3="-1.856327"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.409453"
                                 y3="0.749111"
                                 z3="2.602777"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.311796"
                                 y3="-3.745846"
                                 z3="-2.006597"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.047299"
                                 y3="-1.011224"
                                 z3="0.865651"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.311959"
                                 y3="-0.661672"
                                 z3="-0.466316"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.886538"
                                 y3="0.770644"
                                 z3="-1.161265"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.202199"
                                 y3="1.159532"
                                 z3="1.309592"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074105"
                                 y3="0.087741"
                                 z3="0.100392"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.234244"
                                 y3="-3.549444"
                                 z3="0.045715"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.961518"
                                 y3="0.921313"
                                 z3="-0.544044"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.367386"
                                 y3="1.873293"
                                 z3="1.12637"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.223561"
                                 y3="2.762208"
                                 z3="-1.908841"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.187914"
                                 y3="4.031055"
                                 z3="-1.727785"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.474195"
                                 y3="1.648422"
                                 z3="-1.865259"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.211992"
                                 y3="-2.894367"
                                 z3="3.198416"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.13747"
                                 y3="1.981137"
                                 z3="3.800876"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.555393"
                                 y3="-3.015783"
                                 z3="0.56938"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.585946"
                                 y3="2.959381"
                                 z3="-0.30631"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.492628"
                                 y3="-3.415976"
                                 z3="2.660948"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.984586"
                                 y3="0.066266"
                                 z3="2.959091"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.169,-2.3504,2.2537;.3762,-.7489,3.3288;.2944,2.4154,-2.211;.3289,2.339,-3.957;-3.6464,.689,-3.3001;3.2103,1.8996,-.5127;3.8608,.3443,-.9664;-1.9175,-2.7067,-.7396;-2.8581,.3493,-1.7714;-3.07,-1.5596,-1.8563;1.4095,.7491,2.6028;-1.3118,-3.7458,-2.0066;1.0473,-1.0112,.8657;-1.312,-.6617,-.4663;.8865,.7706,-1.1613;-.2022,1.1595,1.3096;.0741,.0877,.1004;-3.2342,-3.5494,.0457;-3.9615,.9213,-.544;2.3674,1.8733,1.1264;2.2236,2.7622,-1.9088;-.1879,4.0311,-1.7278;-1.4742,1.6484,-1.8653;-1.212,-2.8944,3.1984;1.1375,1.9811,3.8009;-.5554,-3.0158,.5694;4.5859,2.9594,-.3063;1.4926,-3.416,2.6609;2.9846,.0663,2.9591;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">155</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">155</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45124314</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148954</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">0.00039880</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">0.00148954</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039880</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01528649</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">0.00479445</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="W"
                                 id="a1"
                                 x3="0.164105"
                                 y3="-2.348286"
                                 z3="2.255655"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.375727"
                                 y3="-0.745555"
                                 z3="3.329177"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.294322"
                                 y3="2.412177"
                                 z3="-2.208619"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.323937"
                                 y3="2.347693"
                                 z3="-3.955353"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.650709"
                                 y3="0.687425"
                                 z3="-3.296362"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.215848"
                                 y3="1.903255"
                                 z3="-0.513253"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.868988"
                                 y3="0.347556"
                                 z3="-0.962113"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.916542"
                                 y3="-2.707836"
                                 z3="-0.741041"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.860116"
                                 y3="0.34852"
                                 z3="-1.768494"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.073459"
                                 y3="-1.560855"
                                 z3="-1.852844"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.410045"
                                 y3="0.750094"
                                 z3="2.600616"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.301197"
                                 y3="-3.736582"
                                 z3="-2.011819"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.045998"
                                 y3="-1.014207"
                                 z3="0.865352"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.314329"
                                 y3="-0.662749"
                                 z3="-0.463384"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.885197"
                                 y3="0.762296"
                                 z3="-1.167129"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.198393"
                                 y3="1.159988"
                                 z3="1.305311"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074623"
                                 y3="0.08492"
                                 z3="0.097823"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.231573"
                                 y3="-3.562207"
                                 z3="0.034771"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.961629"
                                 y3="0.922105"
                                 z3="-0.540114"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.368513"
                                 y3="1.875277"
                                 z3="1.122823"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.226389"
                                 y3="2.753461"
                                 z3="-1.913408"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.183945"
                                 y3="4.025035"
                                 z3="-1.712499"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.475952"
                                 y3="1.646705"
                                 z3="-1.86547"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.221213"
                                 y3="-2.884373"
                                 z3="3.198451"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.141679"
                                 y3="1.984204"
                                 z3="3.797307"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.558149"
                                 y3="-3.017471"
                                 z3="0.571782"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.588407"
                                 y3="2.967298"
                                 z3="-0.308222"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.483199"
                                 y3="-3.417492"
                                 z3="2.668069"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.985529"
                                 y3="0.066502"
                                 z3="2.953687"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1641,-2.3483,2.2557;.3757,-.7456,3.3292;.2943,2.4122,-2.2086;.3239,2.3477,-3.9554;-3.6507,.6874,-3.2964;3.2158,1.9033,-.5133;3.869,.3476,-.9621;-1.9165,-2.7078,-.741;-2.8601,.3485,-1.7685;-3.0735,-1.5609,-1.8528;1.41,.7501,2.6006;-1.3012,-3.7366,-2.0118;1.046,-1.0142,.8654;-1.3143,-.6627,-.4634;.8852,.7623,-1.1671;-.1984,1.16,1.3053;.0746,.0849,.0978;-3.2316,-3.5622,.0348;-3.9616,.9221,-.5401;2.3685,1.8753,1.1228;2.2264,2.7535,-1.9134;-.1839,4.025,-1.7125;-1.476,1.6467,-1.8655;-1.2212,-2.8844,3.1985;1.1417,1.9842,3.7973;-.5581,-3.0175,.5718;4.5884,2.9673,-.3082;1.4832,-3.4175,2.6681;2.9855,.0665,2.9537;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">156</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">156</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45124292</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135751</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">0.00047169</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">0.00135751</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047169</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01074772</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">0.00338630</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="W"
                                 id="a1"
                                 x3="0.162018"
                                 y3="-2.347043"
                                 z3="2.255951"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.376443"
                                 y3="-0.743349"
                                 z3="3.327939"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.295309"
                                 y3="2.408832"
                                 z3="-2.207082"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.323329"
                                 y3="2.353571"
                                 z3="-3.954271"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.656407"
                                 y3="0.685718"
                                 z3="-3.293063"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.219155"
                                 y3="1.905211"
                                 z3="-0.512762"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.872062"
                                 y3="0.348084"
                                 z3="-0.957179"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.91661"
                                 y3="-2.708929"
                                 z3="-0.742351"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.862182"
                                 y3="0.348271"
                                 z3="-1.766679"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.077949"
                                 y3="-1.560925"
                                 z3="-1.848422"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.409888"
                                 y3="0.752312"
                                 z3="2.599117"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.294883"
                                 y3="-3.729071"
                                 z3="-2.016873"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.046058"
                                 y3="-1.015297"
                                 z3="0.864894"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.316801"
                                 y3="-0.663493"
                                 z3="-0.460763"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.884426"
                                 y3="0.75612"
                                 z3="-1.171202"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.196448"
                                 y3="1.160018"
                                 z3="1.303313"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074877"
                                 y3="0.082925"
                                 z3="0.09689"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.2291"
                                 y3="-3.572955"
                                 z3="0.02731"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.959932"
                                 y3="0.925828"
                                 z3="-0.536803"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.367648"
                                 y3="1.879206"
                                 z3="1.1207"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.228544"
                                 y3="2.748661"
                                 z3="-1.915491"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.181687"
                                 y3="4.019159"
                                 z3="-1.701766"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.475692"
                                 y3="1.642595"
                                 z3="-1.869156"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.225507"
                                 y3="-2.878509"
                                 z3="3.198081"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.142444"
                                 y3="1.986546"
                                 z3="3.79584"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.560334"
                                 y3="-3.017616"
                                 z3="0.572961"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.591763"
                                 y3="2.969522"
                                 z3="-0.309027"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.478759"
                                 y3="-3.418103"
                                 z3="2.670525"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.986108"
                                 y3="0.069611"
                                 z3="2.95007"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.162,-2.347,2.256;.3764,-.7433,3.3279;.2953,2.4088,-2.2071;.3233,2.3536,-3.9543;-3.6564,.6857,-3.2931;3.2192,1.9052,-.5128;3.8721,.3481,-.9572;-1.9166,-2.7089,-.7424;-2.8622,.3483,-1.7667;-3.0779,-1.5609,-1.8484;1.4099,.7523,2.5991;-1.2949,-3.7291,-2.0169;1.0461,-1.0153,.8649;-1.3168,-.6635,-.4608;.8844,.7561,-1.1712;-.1964,1.16,1.3033;.0749,.0829,.0969;-3.2291,-3.573,.0273;-3.9599,.9258,-.5368;2.3676,1.8792,1.1207;2.2285,2.7487,-1.9155;-.1817,4.0192,-1.7018;-1.4757,1.6426,-1.8692;-1.2255,-2.8785,3.1981;1.1424,1.9865,3.7958;-.5603,-3.0176,.573;4.5918,2.9695,-.309;1.4788,-3.4181,2.6705;2.9861,.0696,2.9501;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">157</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">157</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45125238</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132490</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">0.00041943</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">0.00132490</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041943</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00346245</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">0.00137696</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="W"
                                 id="a1"
                                 x3="0.16144"
                                 y3="-2.347063"
                                 z3="2.255799"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.375176"
                                 y3="-0.742411"
                                 z3="3.326498"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.296097"
                                 y3="2.408615"
                                 z3="-2.207065"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.323138"
                                 y3="2.351435"
                                 z3="-3.954237"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.656482"
                                 y3="0.686171"
                                 z3="-3.293226"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.219442"
                                 y3="1.907453"
                                 z3="-0.511592"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.875525"
                                 y3="0.351525"
                                 z3="-0.955442"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.918398"
                                 y3="-2.709749"
                                 z3="-0.742469"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.862107"
                                 y3="0.34841"
                                 z3="-1.766959"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.078622"
                                 y3="-1.560247"
                                 z3="-1.848105"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.410332"
                                 y3="0.751698"
                                 z3="2.598555"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.298097"
                                 y3="-3.731476"
                                 z3="-2.016443"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.045443"
                                 y3="-1.015608"
                                 z3="0.86494"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.316721"
                                 y3="-0.663684"
                                 z3="-0.462372"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.885192"
                                 y3="0.756566"
                                 z3="-1.170409"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.197343"
                                 y3="1.158327"
                                 z3="1.30375"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.074749"
                                 y3="0.08233"
                                 z3="0.096665"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.231459"
                                 y3="-3.572311"
                                 z3="0.027764"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.959234"
                                 y3="0.926552"
                                 z3="-0.536827"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.367185"
                                 y3="1.880241"
                                 z3="1.121237"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.229241"
                                 y3="2.748617"
                                 z3="-1.916757"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.180778"
                                 y3="4.019381"
                                 z3="-1.702923"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.474281"
                                 y3="1.641229"
                                 z3="-1.870258"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.222835"
                                 y3="-2.881514"
                                 z3="3.201024"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.144165"
                                 y3="1.985955"
                                 z3="3.795496"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.563173"
                                 y3="-3.018331"
                                 z3="0.573773"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.591057"
                                 y3="2.972779"
                                 z3="-0.306521"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.480413"
                                 y3="-3.415968"
                                 z3="2.668507"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.986234"
                                 y3="0.067977"
                                 z3="2.948298"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1614,-2.3471,2.2558;.3752,-.7424,3.3265;.2961,2.4086,-2.2071;.3231,2.3514,-3.9542;-3.6565,.6862,-3.2932;3.2194,1.9075,-.5116;3.8755,.3515,-.9554;-1.9184,-2.7097,-.7425;-2.8621,.3484,-1.767;-3.0786,-1.5602,-1.8481;1.4103,.7517,2.5986;-1.2981,-3.7315,-2.0164;1.0454,-1.0156,.8649;-1.3167,-.6637,-.4624;.8852,.7566,-1.1704;-.1973,1.1583,1.3037;.0747,.0823,.0967;-3.2315,-3.5723,.0278;-3.9592,.9266,-.5368;2.3672,1.8802,1.1212;2.2292,2.7486,-1.9168;-.1808,4.0194,-1.7029;-1.4743,1.6412,-1.8703;-1.2228,-2.8815,3.201;1.1442,1.986,3.7955;-.5632,-3.0183,.5738;4.5911,2.9728,-.3065;1.4804,-3.416,2.6685;2.9862,.068,2.9483;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">158</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">158</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45126577</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114372</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">0.00032128</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">0.00114372</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032128</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01114720</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">0.00247923</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="W"
                                 id="a1"
                                 x3="0.161544"
                                 y3="-2.346836"
                                 z3="2.255586"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37675"
                                 y3="-0.743434"
                                 z3="3.327619"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.297107"
                                 y3="2.407481"
                                 z3="-2.210241"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.326224"
                                 y3="2.342489"
                                 z3="-3.957048"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.660787"
                                 y3="0.688441"
                                 z3="-3.290249"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.216393"
                                 y3="1.907975"
                                 z3="-0.510591"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.874716"
                                 y3="0.352968"
                                 z3="-0.953811"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.917824"
                                 y3="-2.709753"
                                 z3="-0.743856"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.863088"
                                 y3="0.349476"
                                 z3="-1.765951"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.080669"
                                 y3="-1.558507"
                                 z3="-1.845874"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.412038"
                                 y3="0.750679"
                                 z3="2.599577"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.296615"
                                 y3="-3.728196"
                                 z3="-2.019984"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.044324"
                                 y3="-1.014922"
                                 z3="0.86589"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.31705"
                                 y3="-0.663038"
                                 z3="-0.46256"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.885655"
                                 y3="0.759586"
                                 z3="-1.165797"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.198814"
                                 y3="1.157998"
                                 z3="1.306868"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.073347"
                                 y3="0.083319"
                                 z3="0.098905"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.229576"
                                 y3="-3.575477"
                                 z3="0.024998"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.956268"
                                 y3="0.92961"
                                 z3="-0.533188"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.365547"
                                 y3="1.880996"
                                 z3="1.123622"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.229163"
                                 y3="2.749251"
                                 z3="-1.91845"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.181944"
                                 y3="4.020035"
                                 z3="-1.71407"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.471971"
                                 y3="1.638271"
                                 z3="-1.873908"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.222923"
                                 y3="-2.881357"
                                 z3="3.200419"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.14664"
                                 y3="1.983704"
                                 z3="3.798034"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.5630"
                                 y3="-3.01716"
                                 z3="0.573013"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.587794"
                                 y3="2.97308"
                                 z3="-0.303067"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.480711"
                                 y3="-3.415868"
                                 z3="2.66707"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.987878"
                                 y3="0.066092"
                                 z3="2.947744"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1615,-2.3468,2.2556;.3767,-.7434,3.3276;.2971,2.4075,-2.2102;.3262,2.3425,-3.957;-3.6608,.6884,-3.2902;3.2164,1.908,-.5106;3.8747,.353,-.9538;-1.9178,-2.7098,-.7439;-2.8631,.3495,-1.766;-3.0807,-1.5585,-1.8459;1.412,.7507,2.5996;-1.2966,-3.7282,-2.02;1.0443,-1.0149,.8659;-1.3171,-.663,-.4626;.8857,.7596,-1.1658;-.1988,1.158,1.3069;.0733,.0833,.0989;-3.2296,-3.5755,.025;-3.9563,.9296,-.5332;2.3655,1.881,1.1236;2.2292,2.7493,-1.9184;-.1819,4.02,-1.7141;-1.472,1.6383,-1.8739;-1.2229,-2.8814,3.2004;1.1466,1.9837,3.798;-.563,-3.0172,.573;4.5878,2.9731,-.3031;1.4807,-3.4159,2.6671;2.9879,.0661,2.9477;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">159</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">159</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45128508</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081948</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">0.00026807</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">0.00081948</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026807</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01525688</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">0.00370118</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="W"
                                 id="a1"
                                 x3="0.161884"
                                 y3="-2.348042"
                                 z3="2.25581"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.379001"
                                 y3="-0.74587"
                                 z3="3.32928"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.299111"
                                 y3="2.405277"
                                 z3="-2.215381"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.330563"
                                 y3="2.330533"
                                 z3="-3.961777"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.667646"
                                 y3="0.692335"
                                 z3="-3.284862"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.214007"
                                 y3="1.909589"
                                 z3="-0.508428"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.877356"
                                 y3="0.356062"
                                 z3="-0.948906"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.918277"
                                 y3="-2.708436"
                                 z3="-0.74486"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.864602"
                                 y3="0.35188"
                                 z3="-1.763659"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.085542"
                                 y3="-1.555739"
                                 z3="-1.841201"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.411824"
                                 y3="0.749535"
                                 z3="2.600453"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.29257"
                                 y3="-3.719658"
                                 z3="-2.02442"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.043836"
                                 y3="-1.014753"
                                 z3="0.867106"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.317505"
                                 y3="-0.661905"
                                 z3="-0.462127"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.886857"
                                 y3="0.76044"
                                 z3="-1.16281"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.199731"
                                 y3="1.156516"
                                 z3="1.309086"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.072438"
                                 y3="0.083218"
                                 z3="0.099921"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.228565"
                                 y3="-3.581344"
                                 z3="0.018496"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.951423"
                                 y3="0.935704"
                                 z3="-0.526966"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.362657"
                                 y3="1.882842"
                                 z3="1.125612"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.229667"
                                 y3="2.747592"
                                 z3="-1.921085"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.181453"
                                 y3="4.020445"
                                 z3="-1.729327"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.469578"
                                 y3="1.635764"
                                 z3="-1.879193"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.220115"
                                 y3="-2.88369"
                                 z3="3.203854"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.145902"
                                 y3="1.980624"
                                 z3="3.800819"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.566474"
                                 y3="-3.018085"
                                 z3="0.574379"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.583013"
                                 y3="2.977404"
                                 z3="-0.299356"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.482065"
                                 y3="-3.417313"
                                 z3="2.663454"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.988597"
                                 y3="0.065974"
                                 z3="2.946789"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1619,-2.348,2.2558;.379,-.7459,3.3293;.2991,2.4053,-2.2154;.3306,2.3305,-3.9618;-3.6676,.6923,-3.2849;3.214,1.9096,-.5084;3.8774,.3561,-.9489;-1.9183,-2.7084,-.7449;-2.8646,.3519,-1.7637;-3.0855,-1.5557,-1.8412;1.4118,.7495,2.6005;-1.2926,-3.7197,-2.0244;1.0438,-1.0148,.8671;-1.3175,-.6619,-.4621;.8869,.7604,-1.1628;-.1997,1.1565,1.3091;.0724,.0832,.0999;-3.2286,-3.5813,.0185;-3.9514,.9357,-.527;2.3627,1.8828,1.1256;2.2297,2.7476,-1.9211;-.1815,4.0204,-1.7293;-1.4696,1.6358,-1.8792;-1.2201,-2.8837,3.2039;1.1459,1.9806,3.8008;-.5665,-3.0181,.5744;4.583,2.9774,-.2994;1.4821,-3.4173,2.6635;2.9886,.066,2.9468;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">160</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">160</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45130466</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081715</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">0.00027966</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">0.00081715</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027966</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01296699</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">0.00323383</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="W"
                                 id="a1"
                                 x3="0.162735"
                                 y3="-2.348245"
                                 z3="2.256199"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.381679"
                                 y3="-0.747674"
                                 z3="3.331237"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.300372"
                                 y3="2.403835"
                                 z3="-2.219879"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.33496"
                                 y3="2.320798"
                                 z3="-3.965823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.674517"
                                 y3="0.695192"
                                 z3="-3.280046"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.210854"
                                 y3="1.908485"
                                 z3="-0.507235"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.87541"
                                 y3="0.35499"
                                 z3="-0.945668"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.917269"
                                 y3="-2.707405"
                                 z3="-0.746285"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.865926"
                                 y3="0.353578"
                                 z3="-1.762051"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.08835"
                                 y3="-1.554004"
                                 z3="-1.838274"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.412219"
                                 y3="0.749407"
                                 z3="2.601605"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.286704"
                                 y3="-3.711879"
                                 z3="-2.028723"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.04353"
                                 y3="-1.01364"
                                 z3="0.868213"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.317623"
                                 y3="-0.660929"
                                 z3="-0.461931"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.887007"
                                 y3="0.763852"
                                 z3="-1.158126"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.202287"
                                 y3="1.155679"
                                 z3="1.312947"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.070825"
                                 y3="0.084372"
                                 z3="0.102282"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.22619"
                                 y3="-3.587209"
                                 z3="0.011695"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.947096"
                                 y3="0.939599"
                                 z3="-0.521431"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.359777"
                                 y3="1.884591"
                                 z3="1.127256"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.229777"
                                 y3="2.746728"
                                 z3="-1.922563"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.181562"
                                 y3="4.021129"
                                 z3="-1.742294"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.468572"
                                 y3="1.634341"
                                 z3="-1.884443"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.21882"
                                 y3="-2.883852"
                                 z3="3.205152"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.146666"
                                 y3="1.978344"
                                 z3="3.80428"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.567571"
                                 y3="-3.0166"
                                 z3="0.574861"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.5796"
                                 y3="2.976337"
                                 z3="-0.297155"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.482716"
                                 y3="-3.418808"
                                 z3="2.661433"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.989661"
                                 y3="0.06589"
                                 z3="2.945468"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1627,-2.3482,2.2562;.3817,-.7477,3.3312;.3004,2.4038,-2.2199;.335,2.3208,-3.9658;-3.6745,.6952,-3.28;3.2109,1.9085,-.5072;3.8754,.355,-.9457;-1.9173,-2.7074,-.7463;-2.8659,.3536,-1.7621;-3.0884,-1.554,-1.8383;1.4122,.7494,2.6016;-1.2867,-3.7119,-2.0287;1.0435,-1.0136,.8682;-1.3176,-.6609,-.4619;.887,.7639,-1.1581;-.2023,1.1557,1.3129;.0708,.0844,.1023;-3.2262,-3.5872,.0117;-3.9471,.9396,-.5214;2.3598,1.8846,1.1273;2.2298,2.7467,-1.9226;-.1816,4.0211,-1.7423;-1.4686,1.6343,-1.8844;-1.2188,-2.8839,3.2052;1.1467,1.9783,3.8043;-.5676,-3.0166,.5749;4.5796,2.9763,-.2972;1.4827,-3.4188,2.6614;2.9897,.0659,2.9455;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">161</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">161</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45134090</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075981</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">0.00029001</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">0.00075981</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029001</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01201983</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">0.00346462</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="W"
                                 id="a1"
                                 x3="0.164215"
                                 y3="-2.348428"
                                 z3="2.256875"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.383103"
                                 y3="-0.748814"
                                 z3="3.333043"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="0.301817"
                                 y3="2.402531"
                                 z3="-2.224913"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.340614"
                                 y3="2.313336"
                                 z3="-3.970427"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.682603"
                                 y3="0.698093"
                                 z3="-3.274846"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="3.207358"
                                 y3="1.905861"
                                 z3="-0.506316"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.872269"
                                 y3="0.352059"
                                 z3="-0.942773"/>
                           <atom elementType="W"
                                 id="a8"
                                 x3="-1.91632"
                                 y3="-2.70611"
                                 z3="-0.747582"/>
                           <atom elementType="W"
                                 id="a9"
                                 x3="-2.867357"
                                 y3="0.355317"
                                 z3="-1.76071"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.091415"
                                 y3="-1.552292"
                                 z3="-1.835352"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.412085"
                                 y3="0.749833"
                                 z3="2.603018"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.279897"
                                 y3="-3.702982"
                                 z3="-2.032993"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.042959"
                                 y3="-1.01173"
                                 z3="0.86954"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.317807"
                                 y3="-0.659843"
                                 z3="-0.461758"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.886906"
                                 y3="0.766885"
                                 z3="-1.154101"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.205721"
                                 y3="1.155798"
                                 z3="1.316375"/>
                           <atom elementType="Si"
                                 id="a17"
                                 x3="0.068732"
                                 y3="0.086018"
                                 z3="0.104736"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-3.223626"
                                 y3="-3.593854"
                                 z3="0.004266"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.941973"
                                 y3="0.943787"
                                 z3="-0.515536"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.356365"
                                 y3="1.88576"
                                 z3="1.128654"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.23019"
                                 y3="2.745465"
                                 z3="-1.92387"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.181388"
                                 y3="4.021448"
                                 z3="-1.754313"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.467606"
                                 y3="1.632915"
                                 z3="-1.891351"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.215031"
                                 y3="-2.886161"
                                 z3="3.208263"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="1.146583"
                                 y3="1.976388"
                                 z3="3.808154"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.56915"
                                 y3="-3.014767"
                                 z3="0.575988"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.576356"
                                 y3="2.972961"
                                 z3="-0.294595"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.485808"
                                 y3="-3.418525"
                                 z3="2.658168"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.989833"
                                 y3="0.06595"
                                 z3="2.945057"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                        </bondArray>
                        <formula concise="Mo2O22SiW4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1307.312299999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1642,-2.3484,2.2569;.3831,-.7488,3.333;.3018,2.4025,-2.2249;.3406,2.3133,-3.9704;-3.6826,.6981,-3.2748;3.2074,1.9059,-.5063;3.8723,.3521,-.9428;-1.9163,-2.7061,-.7476;-2.8674,.3553,-1.7607;-3.0914,-1.5523,-1.8354;1.4121,.7498,2.603;-1.2799,-3.703,-2.033;1.043,-1.0117,.8695;-1.3178,-.6598,-.4618;.8869,.7669,-1.1541;-.2057,1.1558,1.3164;.0687,.086,.1047;-3.2236,-3.5939,.0043;-3.942,.9438,-.5155;2.3564,1.8858,1.1287;2.2302,2.7455,-1.9239;-.1814,4.0214,-1.7543;-1.4676,1.6329,-1.8914;-1.215,-2.8862,3.2083;1.1466,1.9764,3.8082;-.5692,-3.0148,.576;4.5764,2.973,-.2946;1.4858,-3.4185,2.6582;2.9898,.0659,2.9451;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">162</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">162</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.45136198</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086621</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">0.00032430</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">0.00086621</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032430</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00716790</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">0.00220207</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">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">W O W O O Mo O W W O Mo O O O O O Si O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 97.90540600 15.99491400 183.95093200 183.95093200 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 27.97692600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">28401.4126 31652.4019 51695.9482</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">47.390</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">39.072</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">118.826</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">205.287</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">65.099</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">66.876</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">107.206</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">113.168</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">19483.26</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">1719.22</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">21994.31</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.026752</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="81"
                            units="nonsi:cm-1">-18.244078 -14.900484 11.833888 17.283001 28.811784 33.653467 46.842634 51.899942 60.329446 76.645055 85.164051 99.452704 117.653101 124.908590 141.530513 142.548341 148.400767 154.547789 162.574273 164.082559 172.023650 173.348434 178.319149 190.368259 194.148683 201.579482 203.381153 206.225125 217.433001 226.057296 232.332360 240.169201 248.495527 258.119392 278.775800 294.619682 301.123749 301.836378 311.026117 314.888344 318.868660 322.709854 326.109944 330.447820 331.929789 340.962949 349.699164 357.672473 364.227017 387.585531 408.166106 414.811678 441.735868 479.930290 493.682627 510.404918 530.248045 538.199887 563.325552 598.593076 654.682015 674.202505 755.739864 769.331236 785.430001 822.057971 826.635208 846.364232 855.778414 868.590151 871.033894 871.883471 875.287571 879.475955 891.844976 912.070166 919.663566 935.439513 938.099236 956.280593 962.083289</array>
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                            dictRef="cc:dipole"
                            size="81"
                            units="nonsi2:1e-40.esu2.cm2">0.000000 0.000000 0.000000 0.000000 325.624334 188.265385 7.541030 7.263282 66.972034 223.256049 74.660805 220.502593 219.399444 66.019752 46.337229 159.952824 25.946762 240.319575 141.632888 160.065742 421.153289 65.942341 373.003537 103.692258 138.372132 303.323202 432.390417 975.629075 3194.046707 1191.631927 1739.802547 1281.876616 33.021799 9405.043828 459.709131 2150.174133 427.058686 231.696938 795.049709 88.259928 391.099257 68.678939 155.859536 231.742871 928.104040 788.331254 1905.409647 760.999624 804.625752 517.401191 188.420907 1704.374732 865.292316 1297.109434 892.836681 1737.034348 393.471103 994.412826 1951.372866 1351.194488 17319.894425 16546.917226 3244.228404 6131.841287 1175.883445 2780.023921 1514.642008 3429.812348 4070.806230 1082.387049 2717.229406 2109.938479 2169.341908 4634.262224 4557.110595 826.015655 496.997013 542.713868 163.204795 265.632614 540.096743</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="81"
                            units="nonsi2:km.mole-1">0.000000 0.000000 0.000000 0.000000 2.351609 1.588102 0.088542 0.094488 1.012747 4.289093 1.593775 5.496780 6.470189 2.067018 1.643835 5.715209 0.965156 9.309578 5.771570 6.583228 18.159606 2.865249 16.672050 4.947877 6.733815 15.326043 22.042702 50.431790 174.078362 67.520979 101.318263 77.168775 2.056825 608.498522 32.123013 158.786458 32.233736 17.529517 61.982517 6.966237 31.259131 5.555381 12.740178 19.194966 77.218429 67.374259 167.017133 68.225705 73.458855 50.265852 19.277206 177.212410 95.808399 156.038889 110.483631 222.229304 52.296183 134.149293 275.535641 202.734483 2842.194019 2796.311354 614.556510 1182.448791 231.499380 572.834344 313.835427 727.621849 873.212268 235.654403 593.252300 461.111876 475.945076 1021.604141 1018.725105 188.840264 114.567340 127.252024 38.376006 63.671460 130.245372</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="2"
                               units="nonsi:cm-1">-18.244 -14.900</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">-18.573 13.522</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">0.035 -0.011</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">0.003 -0.004</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">-0.058 0.025</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">4.460 0.744</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">-0.00071812 0.00051397</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">55.011076 74.275461</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">28401.4126 31652.4019 51695.9482</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">47.390</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">39.072</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">118.826</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">205.287</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">65.099</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">66.876</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">107.206</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">113.168</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="0.164215"
                        y3="-2.348428"
                        z3="2.256875"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.383103"
                        y3="-0.748814"
                        z3="3.333043"/>
                  <atom elementType="W"
                        id="a3"
                        x3="0.301817"
                        y3="2.402531"
                        z3="-2.224913"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.340614"
                        y3="2.313336"
                        z3="-3.970427"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.682603"
                        y3="0.698093"
                        z3="-3.274846"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="3.207358"
                        y3="1.905861"
                        z3="-0.506316"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.872269"
                        y3="0.352059"
                        z3="-0.942773"/>
                  <atom elementType="W"
                        id="a8"
                        x3="-1.91632"
                        y3="-2.70611"
                        z3="-0.747582"/>
                  <atom elementType="W"
                        id="a9"
                        x3="-2.867357"
                        y3="0.355317"
                        z3="-1.76071"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.091415"
                        y3="-1.552292"
                        z3="-1.835352"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="1.412085"
                        y3="0.749833"
                        z3="2.603018"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.279897"
                        y3="-3.702982"
                        z3="-2.032993"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.042959"
                        y3="-1.01173"
                        z3="0.86954"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.317807"
                        y3="-0.659843"
                        z3="-0.461758"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.886906"
                        y3="0.766885"
                        z3="-1.154101"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.205721"
                        y3="1.155798"
                        z3="1.316375"/>
                  <atom elementType="Si"
                        id="a17"
                        x3="0.068732"
                        y3="0.086018"
                        z3="0.104736"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-3.223626"
                        y3="-3.593854"
                        z3="0.004266"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.941973"
                        y3="0.943787"
                        z3="-0.515536"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.356365"
                        y3="1.88576"
                        z3="1.128654"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.23019"
                        y3="2.745465"
                        z3="-1.92387"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.181388"
                        y3="4.021448"
                        z3="-1.754313"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.467606"
                        y3="1.632915"
                        z3="-1.891351"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.215031"
                        y3="-2.886161"
                        z3="3.208263"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.146583"
                        y3="1.976388"
                        z3="3.808154"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.56915"
                        y3="-3.014767"
                        z3="0.575988"/>
                  <atom elementType="O"
                        id="a27"
                        x3="4.576356"
                        y3="2.972961"
                        z3="-0.294595"/>
                  <atom elementType="O"
                        id="a28"
                        x3="1.485808"
                        y3="-3.418525"
                        z3="2.658168"/>
                  <atom elementType="O"
                        id="a29"
                        x3="2.989833"
                        y3="0.06595"
                        z3="2.945057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Mo2O22SiW4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1307.312299999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Mo.O4Si.18O.4W/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;/q;+1;-3;;;;;;;;;;;;;;;;;;;;;2*+1/rMo2O22SiW4/c3-1(4)15-2(5,6)17-25-19-26(7,8,16-1)21-28(11,12)23-29(13,14,24(25)28)22-27(9,10,18-2)20-25">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;11;13,14,15,16,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29;8;9;1;3/E:;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;/CRV:;;1-1,2.1,3-1,4-1;;;;;;;;;;;;;;;;;;;;;;/rA:29nWOWO1O1MoO1WWOMoO1OO3OOSiO1O1OOO1OO1O1OO1O1O1/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s1;s8s9;s3;s11;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;/rC:.1642,-2.3484,2.2569;.3831,-.7488,3.333;.3018,2.4025,-2.2249;.3406,2.3133,-3.9704;-3.6826,.6981,-3.2748;3.2074,1.9059,-.5063;3.8723,.3521,-.9428;-1.9163,-2.7061,-.7476;-2.8674,.3553,-1.7607;-3.0914,-1.5523,-1.8354;1.4121,.7498,2.603;-1.2799,-3.703,-2.033;1.043,-1.0117,.8695;-1.3178,-.6598,-.4618;.8869,.7669,-1.1541;-.2057,1.1558,1.3164;.0687,.086,.1047;-3.2236,-3.5939,.0043;-3.942,.9438,-.5155;2.3564,1.8858,1.1287;2.2302,2.7455,-1.9239;-.1814,4.0214,-1.7543;-1.4676,1.6329,-1.8914;-1.215,-2.8862,3.2083;1.1466,1.9764,3.8082;-.5692,-3.0148,.576;4.5764,2.973,-.2946;1.4858,-3.4185,2.6582;2.9898,.0659,2.9451;/R:/0/N:6,11,7,27,25,29,4,22,24,28,5,19,12,18,20,21,16,2,15,13,23,26,10,14,17,3,1,9,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,24.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.717 -6.665 -6.610 -6.596 -6.570 -6.528 -6.513 -6.496 -6.293 -6.206 -3.141 -2.887 -2.578 -2.392 -2.301 -2.197 -2.131 -1.976 -1.895 -1.627</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">0.00000000047996</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00027477805164</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00019033449015</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" 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="cc:atomicNumber" size="29">74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 42 42 14</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="87">0.164215 -2.348428 2.256875 0.301817 2.402531 -2.224913 -1.916320 -2.706110 -0.747582 -2.867357 0.355317 -1.760710 0.383103 -0.748814 3.333043 0.340614 2.313336 -3.970427 -3.682602 0.698093 -3.274846 3.872269 0.352059 -0.942773 -3.091414 -1.552292 -1.835352 -1.279897 -3.702982 -2.032993 1.042959 -1.011730 0.869540 -1.317807 -0.659843 -0.461758 0.886905 0.766885 -1.154101 -0.205721 1.155797 1.316375 -3.223625 -3.593854 0.004266 -3.941973 0.943787 -0.515536 2.356364 1.885760 1.128654 2.230190 2.745465 -1.923870 -0.181387 4.021448 -1.754313 -1.467606 1.632915 -1.891351 -1.215031 -2.886160 3.208263 1.146583 1.976388 3.808154 -0.569150 -3.014767 0.575988 4.576356 2.972961 -0.294595 1.485808 -3.418525 2.658168 2.989833 0.065950 2.945057 3.207357 1.905861 -0.506316 1.412085 0.749833 2.603017 0.068732 0.086018 0.104736</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">0.164215</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.348428</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.256875</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">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">0.301817</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.402531</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.224913</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">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">-1.916320</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.706110</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.747582</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4361416E+07</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">-2.867357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.355317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.760710</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4361416E+07</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">0.383103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.748814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.333043</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189841E+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">0.340614</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.313336</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.970427</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192956E+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">-3.682602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.698093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.274846</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192686E+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">3.872269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.352059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.942773</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193871E+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">-3.091414</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.552292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.835352</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189252E+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">-1.279897</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.702982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.032993</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192929E+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">1.042959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.011730</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.869540</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187997E+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">-1.317807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.659843</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.461758</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3186397E+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">0.886905</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.766885</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.154101</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187194E+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">-0.205721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.155797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.316375</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188642E+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">-3.223625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.593854</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.004266</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192879E+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">-3.941973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.943787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.515536</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192895E+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">2.356364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.885760</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.128654</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190100E+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">2.230190</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.745465</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.923870</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189609E+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">-0.181387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">4.021448</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.754313</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192821E+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">-1.467606</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.632915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.891351</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3187692E+03</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">-1.215031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.886160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.208263</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192651E+03</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">1.146583</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.976388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.808154</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194173E+03</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">-0.569150</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.014767</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.575988</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3188269E+03</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">4.576356</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.972961</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.294595</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193709E+03</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">1.485808</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.418525</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.658168</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192926E+03</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">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.989833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.065950</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.945057</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3194027E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</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">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.207357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.905861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.506316</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">28</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">1.412085</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.749833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.603017</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1240646E+06</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</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">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.068732</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.086018</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.104736</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1943395E+04</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</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">-2.625165</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.185876</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.340178</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2365092E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5112682E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2672558E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2415060E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3628283E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8550658E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2137664E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2985776E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7289434E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2292915E-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">0.4022170E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5906676E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1884506E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1080229E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1419814E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1029938E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1911172E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2652006E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7608243E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5389042E+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">-1.201925</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.851535</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.034938</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1488970E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2081951E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8098990E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6472009E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1805468E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6244023E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1561006E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1254689E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4616279E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3485000E-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">0.2241677E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2922348E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6806712E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5828630E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8372946E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6693852E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1588063E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2112054E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6961265E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4215104E+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">-0.501120</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.226133</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.129091</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1305431E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2193543E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2083655E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5440562E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6834100E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6707235E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1676809E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1392459E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3451382E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3198202E-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">0.2082424E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2488038E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4056149E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4890918E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7209887E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7253637E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2278721E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3067828E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6783627E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3183206E+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">-2.049156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.156967</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.088406</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6566730E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1768586E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1268127E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7394767E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9863699E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2588896E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6472240E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1859497E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2844989E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2312858E-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">0.7383734E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8295229E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9114947E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1956669E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3297644E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2271465E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7475343E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8437893E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5933534E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3038609E+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">-0.046001</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.530090</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.603780</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1461727E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2265077E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4529792E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1374266E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1742635E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7801374E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1950343E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1804983E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3582774E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2013152E-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">0.2464836E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2979328E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5144920E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5686873E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8198966E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8605791E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2493468E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3418562E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6936086E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3451334E+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">1.902732</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.328754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.819449</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9152496E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2084455E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1532604E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1032194E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9647028E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3710137E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9275341E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4153374E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3452411E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3136289E-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">0.1152061E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1376588E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2245269E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3046289E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4814591E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3543598E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1057076E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1289856E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6327203E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3352266E+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">-0.755088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.682941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.057401</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1461701E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2132924E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1886295E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1037039E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9902018E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5913208E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1478302E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2940912E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1018328E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1510341E+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">0.1236434E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9945660E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2418680E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2639549E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5816881E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3026208E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7017268E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5563815E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4537740E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4312516E+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">0.834523</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.164372</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.478696</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3319904E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7050725E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5649590E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3289355E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2641022E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1130872E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2827180E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1209427E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2089660E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1644694E+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">0.2869427E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2911675E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4224752E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7880476E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1509767E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6865117E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6210884E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5862270E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5219662E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1105336E+02</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">0.599501</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.633681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.525366</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9427209E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8902533E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2408962E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6239245E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5875698E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3650104E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9125259E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4122202E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3686491E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4960393E-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">0.1169020E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1425515E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2564945E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3168808E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4979402E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3489263E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9961692E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1218930E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6363832E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3502681E+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">0.879350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.928927</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.475818</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2380835E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1279735E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6329572E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3972517E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1038883E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8418532E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2104633E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2965124E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7486158E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7670722E-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">0.4029024E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5953416E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1924391E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1089827E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1430673E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1015881E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1879821E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2610001E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7617580E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5404137E+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">0.895794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.529500</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.082009</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2937994E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2474692E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6053169E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1930784E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1424698E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1100669E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2751672E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1287879E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1751357E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1923761E+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">0.2637642E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2523611E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1140306E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6695551E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1311669E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6701996E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1070061E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9906312E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5104606E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6263190E+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">1.998110</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.366646</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.843204</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2537837E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1900749E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5179098E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1710914E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6460570E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9788542E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2447135E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1789435E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1542889E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5324302E+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">0.2260700E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2074265E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1864353E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5508120E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1107783E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6626007E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2577990E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2263720E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4972199E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2570223E+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">1.304482</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.138437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.357286</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1203772E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2112267E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1679192E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1252287E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2715926E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4632315E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1158079E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1949624E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9405654E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1624769E+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">0.9535940E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7491092E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2044848E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2037562E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4613108E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2303461E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6451723E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4807754E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4416897E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3570303E+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">-0.631329</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.982056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.045223</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1313533E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2160063E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2286311E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1920393E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9621278E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5648083E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1412021E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9892240E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4141082E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2208168E-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">0.1915896E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2419771E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5038753E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4931433E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7260769E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5888358E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1508535E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1973902E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6791887E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3903361E+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">1.927848</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.573790</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.062446</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2451830E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2981734E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1210518E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2427851E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1237304E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9563976E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2390994E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1046386E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1490935E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2244890E+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">0.2188132E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1985270E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2028621E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5260643E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1064492E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5726400E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1281806E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1134469E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4941929E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4467447E+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">-2.969416</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.661580</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.790677</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1515746E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1262956E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8432274E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6459945E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6831674E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5730832E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1432708E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1195620E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5181307E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7329002E-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">0.2192355E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2952003E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7596473E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5968797E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8544384E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6189466E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1484665E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1987291E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6985637E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4168932E+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">-3.306999</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.538840</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.579765</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2335363E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5068710E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2175216E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1127751E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4437166E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8779685E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2194921E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2987905E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6951177E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2125505E-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">0.4006162E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5817402E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1811240E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1062163E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1399344E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1052309E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1938558E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2675396E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7590431E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5428307E+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">-2.109867</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.024457</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.830983</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1530489E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3979976E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3316303E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2200117E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4272434E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6482517E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1620629E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1348266E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4655003E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1600966E-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">0.2337758E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3054887E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7171291E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6046333E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8638973E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6998552E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1640777E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2191250E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6998902E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4265389E+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">0.578473</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.945118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.910586</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9384437E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5324116E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2134184E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3109458E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4867729E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3523435E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8808588E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3893982E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3790187E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1862531E-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">0.1143676E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1406493E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2628169E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3149653E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4953699E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3352813E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9414964E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1148593E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6358183E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3561153E+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">0.591271</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.542845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.646350</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1123142E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1177270E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5172661E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7496580E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7459311E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4371487E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1092872E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6194328E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4121374E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8387530E-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">0.1479270E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1865668E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3863982E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4002194E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6076860E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4369138E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1172106E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1486372E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6585957E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3727597E+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">3.939668</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.474951</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.393465</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2209069E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5076919E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3046608E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4052206E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2700341E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7965137E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1991284E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2554559E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6983965E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1391337E-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">0.3645366E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5299448E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1654082E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9862737E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1312926E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9421290E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1807756E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2496834E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7512030E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5211595E+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">-2.218501</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.969387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.177391</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3851536E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2829348E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2012260E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1486417E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1321584E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1656338E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4140846E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3809979E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1827486E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5056817E+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">0.4021787E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3902728E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1190588E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9606468E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1790649E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1150599E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2679066E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2615086E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5364798E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4294778E+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">-0.383464</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.549873</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.370142</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1369950E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7093186E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1986292E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6095249E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3035766E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5991872E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1497968E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2515903E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9020384E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1313924E+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">0.1223850E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9497309E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2741186E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2420980E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5385814E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2962419E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6204212E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4915956E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4495106E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4774852E+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">0.323201</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.354597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.170558</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2376424E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1006100E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1467806E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1041037E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9898766E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8523726E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2130931E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2990373E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7370952E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2440252E-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">0.4038453E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5945975E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1907522E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1087135E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1427629E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1027803E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1899429E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2634901E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7614970E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5411115E+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">0.040728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.277945</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.967864</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2343652E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9896938E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9651541E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2187486E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1098026E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8557800E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2139450E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2946298E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7173641E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3003367E-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">0.3984241E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5829032E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1844791E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1067192E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1405047E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1027842E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1908649E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2643562E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7595421E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5385177E+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">2.256398</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.382934</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.778507</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2186060E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1581403E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7340428E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1150162E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7994649E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8204193E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2051048E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2584362E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6663168E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2747433E-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">0.3645112E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5239176E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1594064E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9726006E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1297276E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9669428E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1852563E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2551313E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7497253E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5219486E+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">3.563390</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.074279</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.739954</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2232969E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7141057E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3684390E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5770666E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2029626E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7944055E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1986014E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2605050E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7129220E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6357752E-03</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">0.3683798E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5381581E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1697784E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1000527E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1329212E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9436652E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1822609E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2528953E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7527215E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5177550E+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">-2.528068</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.074263</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.312254</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1330403E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5505358E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1595096E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3979041E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3454253E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5107292E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1276823E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9101220E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4678011E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6074373E-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">0.1846714E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2416605E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5698909E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5016059E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7366857E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5343033E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1363704E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1788833E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6808955E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3918030E+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">-1.571959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.246287</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.444143</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2384189E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5596261E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1937469E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2810794E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4434387E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8528381E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2132095E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3009299E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7407092E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2153398E-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">0.4053501E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5974907E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1921406E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1091874E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1432989E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1029536E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1903937E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2643794E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7619561E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5407403E+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">-0.583203</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.635155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.769271</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2300084E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4348002E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2766884E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1734723E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3353979E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8728035E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2182009E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2916298E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6817152E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2800889E-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">0.3933853E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5685698E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1751845E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1040823E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1375116E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1041972E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1935649E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2669721E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7568981E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5383061E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">60</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">1.199948</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.123220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.695387</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3926877E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5005229E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3800975E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2349006E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2255455E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1435306E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3588264E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4755750E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2178116E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1741757E+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">0.3694785E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3801306E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1065210E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9857834E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1830900E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1083568E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3770765E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3723614E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5384147E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2873601E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">61</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">0.288230</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.489973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.813332</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1445927E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1142173E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1496877E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1121336E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1573448E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5477570E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1369392E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1075509E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5011132E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7158521E-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">0.2056629E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2743866E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6872370E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5605059E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8098272E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5843656E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1427417E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1895735E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6921303E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4093866E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">62</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">2.755446</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.879825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.360340</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1681158E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3914995E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1815455E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9233614E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3467389E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6789638E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1697410E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1543062E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5197336E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4372685E-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">0.2601941E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3506472E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9045314E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6852722E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9613100E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7470505E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1620622E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2174904E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7128525E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4609654E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">63</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">2.679825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.338671</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.251046</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1436985E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2020810E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1129332E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1617426E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4384243E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5494730E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1373683E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1051270E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4944098E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5651962E-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">0.2047725E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2721768E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6740427E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5558888E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8041354E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5832438E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1397145E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1845949E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6912876E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4174541E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">64</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">0.463339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.374094</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.420574</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1389632E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3047232E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1236673E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2057882E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1876537E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7307781E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1826945E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1606303E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3515556E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1936223E-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">0.2288418E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2749891E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4614730E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5315998E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7740788E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7984117E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2392020E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3252638E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6867516E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3337814E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">65</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">0.872751</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.049448</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.966632</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1306051E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2689592E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1369588E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2169412E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8073305E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4868431E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1217108E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8467416E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4758728E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4103245E-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">0.1776719E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2336331E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5596115E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4894013E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7213775E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5068457E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1301852E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1701814E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6784260E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3893265E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">66</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">1.270108</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.405203</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.247157</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2257416E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1075701E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6051203E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7579115E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7609473E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8261033E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2065258E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2719081E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6981221E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1874820E-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">0.3779843E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5494428E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1714585E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1015158E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1345904E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9826039E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1863030E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2576067E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7542576E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5274225E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">67</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">1.322898</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.566091</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.049676</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1292735E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8228014E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2641271E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5052151E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5932931E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5035737E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1258934E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8659102E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4522715E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5210648E-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">0.1788256E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2317579E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5293221E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4827597E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7130237E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5230713E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1351573E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1764112E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6770599E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3870093E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">68</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">-3.450951</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.674416</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.087250</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2384035E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3577436E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7372575E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1875128E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2956077E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8435707E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2108927E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2978489E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7487660E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4704562E-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">0.4037772E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5966617E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1928845E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1091780E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1432882E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1018445E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1885318E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2618817E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7619470E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5401978E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">69</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">-0.233922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.685795</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.361907</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1365817E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2101461E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1935843E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7539948E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3164515E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5560154E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1390038E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1018851E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4489317E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1889476E-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">0.1966746E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2543454E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5767078E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5194872E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7590161E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5849541E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1467798E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1932077E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6844219E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3985250E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">70</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">-1.585647</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.642960</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.590348</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8463419E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2513701E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6258726E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2399543E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4113023E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3351255E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8378138E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3316629E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3354661E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7754915E-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">0.1026973E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1216132E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1891590E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2744392E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4404065E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3123489E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9341245E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1117592E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6231497E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3343761E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">71</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">0.396303</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.374326</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.419781</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1395342E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4305034E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1829392E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2006034E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3341029E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7443978E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1860994E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1674276E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3474902E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1542927E-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">0.2318459E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2775923E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4574642E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5345143E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7776957E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.8173458E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2493075E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3402401E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6873053E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3278465E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="35">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 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="35">61 38 59 69 39 65 53 49 67 54 43 46 56 41 62 63 50 57 58 70 30 31 45 33 68 47 60 48 35 66 55 64 32 71 34</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="35">1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 11 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="35">2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 16 20 25 29 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="35">1.940313 2.117463 1.759719 1.951208 1.747213 1.959001 1.748222 2.040663 1.981630 1.753807 1.958169 1.753490 1.745539 2.664843 1.843291 1.915528 1.748623 1.973673 1.746731 2.151075 1.749975 1.913629 1.922172 2.262505 1.746870 1.899639 2.498860 2.106550 2.087041 1.739909 1.753276 1.655020 1.673235 1.648532 1.639458</array>
                     <array dataType="xsd:double" dictRef="a:length" size="35">1.940843 2.118589 1.759774 1.951680 1.747289 1.959732 1.748241 2.041379 1.982421 1.753820 1.958465 1.753498 1.745570 2.667303 1.843673 1.915906 1.748663 1.974560 1.746755 2.151649 1.749987 1.914194 1.922688 2.263117 1.746937 1.900006 2.500915 2.107862 2.087638 1.739956 1.753489 1.655206 1.673313 1.648874 1.639482</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="35">25 25 21 23 21 23 21 24 23 21 26 20 21 29 22 23 21 23 21 25 21 23 23 27 21 23 29 25 25 23 21 23 23 22 21</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">W O W O O Mo O W W O Mo O O O O O Si O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">2.3099 -0.9516 2.3370 -0.8129 -0.8188 2.2109 -0.7799 2.3618 2.3923 -1.0028 2.0681 -0.8114 -1.0369 -1.1411 -1.0653 -0.9719 1.9802 -0.8089 -0.8161 -0.9466 -0.9847 -0.8124 -1.0197 -0.8192 -0.7391 -0.9944 -0.7733 -0.8179 -0.7352</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="29">2.1295 1.9400 2.1292 1.9622 1.9595 1.9550 1.9728 2.1193 2.1117 1.9373 2.0563 1.9624 1.9077 1.8920 1.9010 1.9111 2.3626 1.9613 1.9627 1.9419 1.9396 1.9606 1.9228 1.9571 1.9727 1.9272 1.9702 1.9626 1.9691</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="29">6.1408 4.9797 6.1405 4.8160 4.8257 6.1479 4.7761 6.1192 6.1067 5.0313 6.1619 4.8141 5.0967 5.2211 5.1340 5.0317 7.0481 4.8134 4.8186 4.9770 5.0144 4.8179 5.0666 4.8293 4.7348 5.0356 4.7725 4.8206 4.7363</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="29">3.3926 0.0319 3.3660 0.0347 0.0335 3.6862 0.0310 3.3728 3.3620 0.0343 3.7137 0.0349 0.0325 0.0280 0.0303 0.0290 0.6092 0.0342 0.0348 0.0277 0.0307 0.0338 0.0303 0.0328 0.0316 0.0315 0.0306 0.0346 0.0298</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="29">14.0272 0.0000 14.0273 0.0000 0.0000 0.0000 0.0000 14.0268 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="29">W O W O O Mo O W W O Mo O O O O O Si O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="29">2.425498 -1.095651 2.445963 -0.853832 -0.867592 3.083973 -1.054116 2.432352 2.434727 -0.974869 3.111098 -0.854285 -1.049960 -1.045466 -1.041690 -1.095151 1.743676 -0.857463 -0.858700 -1.228609 -1.118770 -0.864501 -1.000310 -0.876690 -1.016335 -0.986037 -1.057036 -0.856361 -1.023858</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="29">1.930817 -0.881391 1.942739 -0.727994 -0.765934 2.311936 -0.835276 1.926438 1.923953 -0.792786 2.355052 -0.748361 -0.879647 -0.762115 -0.845470 -0.979546 1.400137 -0.746276 -0.754486 -0.973003 -0.903935 -0.765289 -0.727745 -0.775041 -0.783660 -0.758217 -0.837856 -0.732775 -0.814266</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="29">2.056284 -0.974666 2.063993 -0.727971 -0.784146 2.393421 -0.835674 2.082941 2.088993 -0.864169 2.458370 -0.751630 -0.864601 -0.912444 -0.931790 -0.994491 1.468037 -0.759703 -0.759266 -1.037558 -0.976757 -0.762530 -0.836222 -0.780732 -0.775812 -0.865822 -0.831876 -0.738927 -0.845248</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.60160457 -0.10004674 -2.15889094</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">2.24337859</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.91458538 -44.96418711 -40.02435730 -1.95720024 41.53456149 12.87178563</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-198.8014</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">232.4990</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-50.8751</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-218.6026</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-21.4046</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-257.1846</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:07  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:08  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">Apr24-2024 21:22:09  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:09  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">Apr24-2024 21:22:09  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr24-2024 21:22:10  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">Apr24-2024 21:22:12  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.35653103</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.40670534</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.41864488</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.42718080</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43134487</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43427396</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43542284</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43653201</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43707679</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43775402</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43817839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43847933</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43867098</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43886603</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43895125</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43905968</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43908901</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43912247</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43913158</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43912612</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43910440</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43906602</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43906662</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43834101</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43860524</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43890170</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43910071</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43918538</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43933169</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43948404</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43953618</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43944801</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43937757</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43955842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43968704</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43983795</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43991081</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43997469</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43991749</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43999938</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43966866</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43990427</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43999395</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.44000955</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.44003847</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43996082</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43995776</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43991420</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43985478</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43981248</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43983227</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43985563</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43975409</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43966750</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43959292</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43952616</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43944109</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43937627</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43943430</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43949937</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43947680</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43948055</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43946332</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43944273</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43937288</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43929103</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43936348</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43944881</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43950432</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43952329</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43952425</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43951176</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43946899</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.43944548</scalar>
                  <scalar dataType="xsd:double"
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