<?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">Mar09-2024 22:41:17</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Phosphorus (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">0.60</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.02</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.66</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 3.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="11"
                            units="nonsi:electronvolt">-173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422</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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="11"
                            units="nonsi:electronvolt">-173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222</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">P</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">9.0000</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">Mar09-2024 22:41:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:17  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">Mar09-2024 22:41:18</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Phosphorus (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="992" startLine="990">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="995" startLine="994">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1003" startLine="997">
                     <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">1.32</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.04</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1.43</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">Mar09-2024 22:41:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:18  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:19  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">Mar09-2024 22:41:21</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Phosphorus (TZP, 1s frozen)</scalar>
               </parameter>
               <parameter dictRef="cc:nodeName">
                  <array dataType="xsd:string" size="24">kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198</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="2023" startLine="2021">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2026" startLine="2025">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2034" startLine="2028">
                     <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">0.45</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">0.03</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">0.51</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">Mar09-2024 22:41:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:18  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:19  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">Mar09-2024 22:41:21  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:21  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">Mar09-2024 22:41:22</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Phosphorus (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>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8812"
                        y3="0.2219"
                        z3="-1.5432"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.1328"
                        y3="1.5182"
                        z3="-1.5432"/>
                  <atom elementType="W"
                        id="a3"
                        x3="-0.7480"
                        y3="1.7470"
                        z3="-1.1901"/>
                  <atom elementType="W"
                        id="a4"
                        x3="-1.1390"
                        y3="-1.5213"
                        z3="-1.1901"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.7484"
                        y3="-1.7401"
                        z3="-1.5432"/>
                  <atom elementType="W"
                        id="a6"
                        x3="1.8870"
                        y3="-0.2257"
                        z3="-1.1901"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.8302"
                        y3="-2.4234"
                        z3="0.4799"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.2108"
                        y3="-0.3746"
                        z3="-2.7085"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.0138"
                        y3="-0.3733"
                        z3="0.4799"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.2810"
                        y3="2.9680"
                        z3="-2.7085"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.1836"
                        y3="2.7967"
                        z3="0.4799"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.9299"
                        y3="-2.5933"
                        z3="-2.7085"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.1819"/>
                  <atom elementType="P"
                        id="a14"
                        x3="0.0000"
                        y3="0.0000"
                        z3="1.9419"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.3075"
                        y3="-1.0153"
                        z3="2.5396"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.5330"
                        y3="-0.6247"
                        z3="2.5396"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.2255"
                        y3="1.6400"
                        z3="2.5396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="O13PW3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">790.4859610000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO9W3.O4P/c1-10(2)7-11(3,4)9-12(5,6)8-10;1-5(2,3)4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:-1.8812,.2219,-1.5432;1.1328,1.5182,-1.5432;-.748,1.747,-1.1901;-1.139,-1.5213,-1.1901;.7484,-1.7401,-1.5432;1.887,-.2257,-1.1901;-1.8302,-2.4234,.4799;3.2108,-.3746,-2.7085;3.0138,-.3733,.4799;-1.281,2.968,-2.7085;-1.1836,2.7967,.4799;-1.9299,-2.5933,-2.7085;0,0,.1819;0,0,1.9419;1.3075,-1.0153,2.5396;-1.533,-.6247,2.5396;.2255,1.64,2.5396;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;13,15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(10,11,12);(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.1,5.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2821" startLine="2819">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2825" startLine="2823">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2834" startLine="2827">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar09-2024 22:41:21</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="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">Mar09-2024 22:41:19</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="P" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.P</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar09-2024 22:41:17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Phosphorus</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">-5.10764856</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.26080220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12099264</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">0.26080220</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12099264</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12553669</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06538572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.877659"
                                 y3="0.213808"
                                 z3="-1.5129"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.123918"
                                 y3="1.519135"
                                 z3="-1.513277"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.75342"
                                 y3="1.738137"
                                 z3="-1.160426"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.128385"
                                 y3="-1.521543"
                                 z3="-1.16052"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.753825"
                                 y3="-1.733196"
                                 z3="-1.513164"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.882019"
                                 y3="-0.216524"
                                 z3="-1.160799"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.768912"
                                 y3="-2.375055"
                                 z3="0.366963"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.097988"
                                 y3="-0.347914"
                                 z3="-2.583403"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.941445"
                                 y3="-0.344679"
                                 z3="0.366727"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.24769"
                                 y3="2.857014"
                                 z3="-2.582963"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.172094"
                                 y3="2.719583"
                                 z3="0.367192"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.850369"
                                 y3="-2.508924"
                                 z3="-2.583069"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.000123"
                                 y3="-0.000057"
                                 z3="0.215867"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.00006"
                                 y3="-0.000122"
                                 z3="1.970519"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.192081"
                                 y3="-1.027727"
                                 z3="2.447417"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.486759"
                                 y3="-0.518409"
                                 z3="2.446304"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.293949"
                                 y3="1.546472"
                                 z3="2.446432"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO9W3.O4P/c1-10(2)7-11(3,4)9-12(5,6)8-10;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:-1.8777,.2138,-1.5129;1.1239,1.5191,-1.5133;-.7534,1.7381,-1.1604;-1.1284,-1.5215,-1.1605;.7538,-1.7332,-1.5132;1.882,-.2165,-1.1608;-1.7689,-2.3751,.367;3.098,-.3479,-2.5834;2.9414,-.3447,.3667;-1.2477,2.857,-2.583;-1.1721,2.7196,.3672;-1.8504,-2.5089,-2.5831;.0001,-.0001,.2159;-.0001,-.0001,1.9705;1.1921,-1.0277,2.4474;-1.4868,-.5184,2.4463;.2939,1.5465,2.4464;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;13,15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(10,11,12);(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.36656226</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18446381</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08336125</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">0.18446381</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08336125</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29980782</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13185403</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.889822"
                                 y3="0.193189"
                                 z3="-1.463784"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.112308"
                                 y3="1.541297"
                                 z3="-1.464669"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.772566"
                                 y3="1.723363"
                                 z3="-1.103737"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.105664"
                                 y3="-1.530017"
                                 z3="-1.102057"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.778427"
                                 y3="-1.733588"
                                 z3="-1.462527"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.878166"
                                 y3="-0.191607"
                                 z3="-1.102871"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.652891"
                                 y3="-2.309665"
                                 z3="0.133594"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.884218"
                                 y3="-0.287624"
                                 z3="-2.350922"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.826981"
                                 y3="-0.274719"
                                 z3="0.13319"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.19233"
                                 y3="2.6417"
                                 z3="-2.352662"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.175669"
                                 y3="2.587972"
                                 z3="0.130769"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.691772"
                                 y3="-2.353639"
                                 z3="-2.350033"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.000196"
                                 y3="0.000628"
                                 z3="0.262512"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="0.000216"
                                 y3="-0.001215"
                                 z3="2.02749"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.892273"
                                 y3="-1.075116"
                                 z3="2.306463"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.375261"
                                 y3="-0.239624"
                                 z3="2.308664"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.483583"
                                 y3="1.308664"
                                 z3="2.307479"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO9W3.O4P/c1-10(2)7-11(3,4)9-12(5,6)8-10;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:-1.8898,.1932,-1.4638;1.1123,1.5413,-1.4647;-.7726,1.7234,-1.1037;-1.1057,-1.53,-1.1021;.7784,-1.7336,-1.4625;1.8782,-.1916,-1.1029;-1.6529,-2.3097,.1336;2.8842,-.2876,-2.3509;2.827,-.2747,.1332;-1.1923,2.6417,-2.3527;-1.1757,2.588,.1308;-1.6918,-2.3536,-2.35;-.0002,.0006,.2625;.0002,-.0012,2.0275;.8923,-1.0751,2.3065;-1.3753,-.2396,2.3087;.4836,1.3087,2.3075;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;13,15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(10,11,12);(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.23833751</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.54494010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21937579</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">0.54494010</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21937579</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10500818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04239519</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.902507"
                                 y3="0.186156"
                                 z3="-1.469492"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.112603"
                                 y3="1.556123"
                                 z3="-1.470436"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.780416"
                                 y3="1.720107"
                                 z3="-1.104984"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.098775"
                                 y3="-1.535002"
                                 z3="-1.102756"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.791075"
                                 y3="-1.741081"
                                 z3="-1.467619"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.879123"
                                 y3="-0.182856"
                                 z3="-1.103706"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.685772"
                                 y3="-2.390768"
                                 z3="0.202556"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.921719"
                                 y3="-0.277804"
                                 z3="-2.421695"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.913543"
                                 y3="-0.261765"
                                 z3="0.201836"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.219253"
                                 y3="2.668925"
                                 z3="-2.424173"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.230246"
                                 y3="2.657537"
                                 z3="0.198732"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.701954"
                                 y3="-2.390921"
                                 z3="-2.420658"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.000344"
                                 y3="0.000907"
                                 z3="0.256785"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="0.000237"
                                 y3="-0.001497"
                                 z3="2.031399"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.852198"
                                 y3="-1.173676"
                                 z3="2.314945"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.439823"
                                 y3="-0.156659"
                                 z3="2.318907"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.588591"
                                 y3="1.322275"
                                 z3="2.31726"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO9W3.O4P/c1-10(2)7-11(3,4)9-12(5,6)8-10;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:-1.9025,.1862,-1.4695;1.1126,1.5561,-1.4704;-.7804,1.7201,-1.105;-1.0988,-1.535,-1.1028;.7911,-1.7411,-1.4676;1.8791,-.1829,-1.1037;-1.6858,-2.3908,.2026;2.9217,-.2778,-2.4217;2.9135,-.2618,.2018;-1.2193,2.6689,-2.4242;-1.2302,2.6575,.1987;-1.702,-2.3909,-2.4207;-.0003,.0009,.2568;.0002,-.0015,2.0314;.8522,-1.1737,2.3149;-1.4398,-.1567,2.3189;.5886,1.3223,2.3173;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;13,15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(10,11,12);(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.43526069</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18342783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07576643</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">0.18342783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07576643</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28563089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07781343</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.918947"
                                 y3="0.15523"
                                 z3="-1.46871"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.094973"
                                 y3="1.586142"
                                 z3="-1.472073"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.808531"
                                 y3="1.705887"
                                 z3="-1.110042"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.071163"
                                 y3="-1.553474"
                                 z3="-1.10885"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.826672"
                                 y3="-1.740384"
                                 z3="-1.47105"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.882471"
                                 y3="-0.151031"
                                 z3="-1.112898"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.656053"
                                 y3="-2.445544"
                                 z3="0.213363"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.930019"
                                 y3="-0.232812"
                                 z3="-2.498741"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.949592"
                                 y3="-0.213402"
                                 z3="0.20804"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.264215"
                                 y3="2.654586"
                                 z3="-2.494477"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.287824"
                                 y3="2.658852"
                                 z3="0.212244"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.667801"
                                 y3="-2.421787"
                                 z3="-2.492634"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.001959"
                                 y3="0.000289"
                                 z3="0.222899"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.000656"
                                 y3="-0.001026"
                                 z3="2.017177"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.623517"
                                 y3="-1.346836"
                                 z3="2.408767"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.481458"
                                 y3="0.128972"
                                 z3="2.396232"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.847447"
                                 y3="1.216338"
                                 z3="2.407654"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO9W3.O4P/c1-10(2)7-11(3,4)9-12(5,6)8-10;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O1P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;/rC:-1.9189,.1552,-1.4687;1.095,1.5861,-1.4721;-.8085,1.7059,-1.11;-1.0712,-1.5535,-1.1088;.8267,-1.7404,-1.471;1.8825,-.151,-1.1129;-1.6561,-2.4455,.2134;2.93,-.2328,-2.4987;2.9496,-.2134,.208;-1.2642,2.6546,-2.4945;-1.2878,2.6589,.2122;-1.6678,-2.4218,-2.4926;.002,.0003,.2229;-.0007,-.001,2.0172;.6235,-1.3468,2.4088;-1.4815,.129,2.3962;.8474,1.2163,2.4077;/R:/0/N:7,12,8,9,10,11,5,1,2,4,6,3;13,15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(10,11,12);(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.47346111</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06343611</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02526580</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">0.06343611</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02526580</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10681503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03228131</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.930407"
                                 y3="0.149293"
                                 z3="-1.434238"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.095634"
                                 y3="1.598896"
                                 z3="-1.435304"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.815206"
                                 y3="1.702491"
                                 z3="-1.087906"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.065407"
                                 y3="-1.557543"
                                 z3="-1.087034"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.837255"
                                 y3="-1.747071"
                                 z3="-1.435391"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.882422"
                                 y3="-0.143893"
                                 z3="-1.089149"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.669651"
                                 y3="-2.46881"
                                 z3="0.261389"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.923949"
                                 y3="-0.225994"
                                 z3="-2.496239"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.973926"
                                 y3="-0.213186"
                                 z3="0.259173"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.26675"
                                 y3="2.645428"
                                 z3="-2.494511"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.30246"
                                 y3="2.680769"
                                 z3="0.260887"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.657319"
                                 y3="-2.419915"
                                 z3="-2.493398"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.0007"
                                 y3="0.000105"
                                 z3="0.21596"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.002728"
                                 y3="-0.000191"
                                 z3="2.007241"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.604956"
                                 y3="-1.382385"
                                 z3="2.30263"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.503796"
                                 y3="0.167567"
                                 z3="2.301951"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.894881"
                                 y3="1.214438"
                                 z3="2.300839"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO13PW3/c1-14(2,3)13-15(4,5)10-16(13,6,7)12-17(13,8,9)11-15">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-1.9304,.1493,-1.4342;1.0956,1.5989,-1.4353;-.8152,1.7025,-1.0879;-1.0654,-1.5575,-1.087;.8373,-1.7471,-1.4354;1.8824,-.1439,-1.0891;-1.6697,-2.4688,.2614;2.9239,-.226,-2.4962;2.9739,-.2132,.2592;-1.2668,2.6454,-2.4945;-1.3025,2.6808,.2609;-1.6573,-2.4199,-2.4934;.0007,.0001,.216;-.0027,-.0002,2.0072;.605,-1.3824,2.3026;-1.5038,.1676,2.302;.8949,1.2144,2.3008;/R:/0/N:15,16,17,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(15,16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.47852967</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04850533</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00912128</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">0.04850533</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00912128</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06842628</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01941846</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.935154"
                                 y3="0.155604"
                                 z3="-1.429915"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.103603"
                                 y3="1.600244"
                                 z3="-1.433387"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.809243"
                                 y3="1.703703"
                                 z3="-1.09163"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.068587"
                                 y3="-1.552982"
                                 z3="-1.08946"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.834495"
                                 y3="-1.753884"
                                 z3="-1.432291"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.880897"
                                 y3="-0.148716"
                                 z3="-1.093837"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.687602"
                                 y3="-2.467135"
                                 z3="0.257652"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.9138"
                                 y3="-0.235446"
                                 z3="-2.508425"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.984268"
                                 y3="-0.229182"
                                 z3="0.251216"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.254147"
                                 y3="2.641201"
                                 z3="-2.505449"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.291116"
                                 y3="2.698226"
                                 z3="0.254673"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.66056"
                                 y3="-2.40716"
                                 z3="-2.502203"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.001805"
                                 y3="0.000588"
                                 z3="0.194871"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.002089"
                                 y3="-0.000937"
                                 z3="1.994592"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.654571"
                                 y3="-1.343596"
                                 z3="2.330882"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.494365"
                                 y3="0.099141"
                                 z3="2.325646"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.829422"
                                 y3="1.240332"
                                 z3="2.333966"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO13PW3/c1-14(2,3)13-15(4,5)10-16(13,6,7)12-17(13,8,9)11-15">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-1.9352,.1556,-1.4299;1.1036,1.6002,-1.4334;-.8092,1.7037,-1.0916;-1.0686,-1.553,-1.0895;.8345,-1.7539,-1.4323;1.8809,-.1487,-1.0938;-1.6876,-2.4671,.2577;2.9138,-.2354,-2.5084;2.9843,-.2292,.2512;-1.2541,2.6412,-2.5054;-1.2911,2.6982,.2547;-1.6606,-2.4072,-2.5022;.0018,.0006,.1949;-.0021,-.0009,1.9946;.6546,-1.3436,2.3309;-1.4944,.0991,2.3256;.8294,1.2403,2.334;/R:/0/N:15,16,17,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(15,16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.47988383</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03273269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00728483</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">0.03273269</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00728483</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02039479</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01011728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.944434"
                                 y3="0.156417"
                                 z3="-1.41022"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.108346"
                                 y3="1.607876"
                                 z3="-1.41339"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.808475"
                                 y3="1.701162"
                                 z3="-1.083288"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.067021"
                                 y3="-1.550536"
                                 z3="-1.080609"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.838184"
                                 y3="-1.76128"
                                 z3="-1.411896"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.877748"
                                 y3="-0.147719"
                                 z3="-1.084246"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.701451"
                                 y3="-2.472825"
                                 z3="0.258057"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.897617"
                                 y3="-0.235258"
                                 z3="-2.512786"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.995146"
                                 y3="-0.236595"
                                 z3="0.253219"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.245781"
                                 y3="2.626311"
                                 z3="-2.51208"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.290139"
                                 y3="2.713761"
                                 z3="0.254106"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.651503"
                                 y3="-2.39298"
                                 z3="-2.508023"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.00109"
                                 y3="0.000714"
                                 z3="0.175388"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.00234"
                                 y3="-0.001977"
                                 z3="1.986352"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.671805"
                                 y3="-1.339585"
                                 z3="2.315376"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.49783"
                                 y3="0.082312"
                                 z3="2.314651"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.819037"
                                 y3="1.250202"
                                 z3="2.316288"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO13PW3/c1-14(2,3)13-15(4,5)10-16(13,6,7)12-17(13,8,9)11-15">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-1.9444,.1564,-1.4102;1.1083,1.6079,-1.4134;-.8085,1.7012,-1.0833;-1.067,-1.5505,-1.0806;.8382,-1.7613,-1.4119;1.8777,-.1477,-1.0842;-1.7015,-2.4728,.2581;2.8976,-.2353,-2.5128;2.9951,-.2366,.2532;-1.2458,2.6263,-2.5121;-1.2901,2.7138,.2541;-1.6515,-2.393,-2.508;.0011,.0007,.1754;-.0023,-.002,1.9864;.6718,-1.3396,2.3154;-1.4978,.0823,2.3147;.819,1.2502,2.3163;/R:/0/N:15,16,17,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(15,16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48057360</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02562090</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00780856</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">0.02562090</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00780856</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05702412</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02509526</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.97002"
                                 y3="0.154215"
                                 z3="-1.357494"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.117875"
                                 y3="1.630886"
                                 z3="-1.362811"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.808119"
                                 y3="1.690475"
                                 z3="-1.061155"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.058044"
                                 y3="-1.543815"
                                 z3="-1.055513"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.852431"
                                 y3="-1.779995"
                                 z3="-1.358626"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.867725"
                                 y3="-0.14153"
                                 z3="-1.059996"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.722698"
                                 y3="-2.49012"
                                 z3="0.246872"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.840593"
                                 y3="-0.223745"
                                 z3="-2.523342"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.021543"
                                 y3="-0.241391"
                                 z3="0.24092"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.227609"
                                 y3="2.569561"
                                 z3="-2.525774"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.296416"
                                 y3="2.743396"
                                 z3="0.237668"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.612033"
                                 y3="-2.349204"
                                 z3="-2.518245"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.000734"
                                 y3="0.001732"
                                 z3="0.12969"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.000296"
                                 y3="-0.00398"
                                 z3="1.979229"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.659525"
                                 y3="-1.353731"
                                 z3="2.27965"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.498946"
                                 y3="0.093128"
                                 z3="2.280049"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.833755"
                                 y3="1.244118"
                                 z3="2.28578"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO13PW3/c1-14(2,3)13-15(4,5)10-16(13,6,7)12-17(13,8,9)11-15">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-1.97,.1542,-1.3575;1.1179,1.6309,-1.3628;-.8081,1.6905,-1.0612;-1.058,-1.5438,-1.0555;.8524,-1.78,-1.3586;1.8677,-.1415,-1.06;-1.7227,-2.4901,.2469;2.8406,-.2237,-2.5233;3.0215,-.2414,.2409;-1.2276,2.5696,-2.5258;-1.2964,2.7434,.2377;-1.612,-2.3492,-2.5182;.0007,.0017,.1297;-.0003,-.004,1.9792;.6595,-1.3537,2.2797;-1.4989,.0931,2.28;.8338,1.2441,2.2858;/R:/0/N:15,16,17,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(15,16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48205201</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02129489</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00576880</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">0.02129489</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00576880</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04525402</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01813783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.987111"
                                 y3="0.151788"
                                 z3="-1.330152"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.123678"
                                 y3="1.645779"
                                 z3="-1.332452"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.80802"
                                 y3="1.682209"
                                 z3="-1.048549"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.052366"
                                 y3="-1.539547"
                                 z3="-1.044068"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.862321"
                                 y3="-1.79393"
                                 z3="-1.329371"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.860109"
                                 y3="-0.138902"
                                 z3="-1.045908"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.730866"
                                 y3="-2.507552"
                                 z3="0.228255"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.795975"
                                 y3="-0.211805"
                                 z3="-2.530145"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.037121"
                                 y3="-0.23859"
                                 z3="0.227662"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.214133"
                                 y3="2.524307"
                                 z3="-2.534983"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.308531"
                                 y3="2.755764"
                                 z3="0.222058"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.579343"
                                 y3="-2.314837"
                                 z3="-2.529075"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.000615"
                                 y3="0.001425"
                                 z3="0.10803"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.00095"
                                 y3="-0.003988"
                                 z3="1.990669"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.636762"
                                 y3="-1.363485"
                                 z3="2.264711"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.495861"
                                 y3="0.127251"
                                 z3="2.272647"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.861831"
                                 y3="1.224113"
                                 z3="2.267569"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O4P.9O.3W/c1-5(2,3)4;;;;;;;;;;;;/rO13PW3/c1-14(2,3)13-15(4,5)10-16(13,6,7)12-17(13,8,9)11-15">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,17,14;1;2;5;7;8;9;10;11;12;3;4;6/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O4P4O1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;s13;s14;s14;s14;/rC:-1.9871,.1518,-1.3302;1.1237,1.6458,-1.3325;-.808,1.6822,-1.0485;-1.0524,-1.5395,-1.0441;.8623,-1.7939,-1.3294;1.8601,-.1389,-1.0459;-1.7309,-2.5076,.2283;2.796,-.2118,-2.5301;3.0371,-.2386,.2277;-1.2141,2.5243,-2.535;-1.3085,2.7558,.2221;-1.5793,-2.3148,-2.5291;-.0006,.0014,.108;-.0009,-.004,1.9907;.6368,-1.3635,2.2647;-1.4959,.1273,2.2726;.8618,1.2241,2.2676;/R:/0/N:15,16,17,7,12,8,9,10,11,5,1,2,13,14,4,6,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(15,16,17)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,13.4,14.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48252442</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01508178</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277176</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">0.01508178</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277176</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02192748</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00757689</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.993523"
                                 y3="0.153163"
                                 z3="-1.319565"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.128941"
                                 y3="1.650663"
                                 z3="-1.323242"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.804915"
                                 y3="1.680061"
                                 z3="-1.044672"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.051361"
                                 y3="-1.53662"
                                 z3="-1.040661"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.865163"
                                 y3="-1.801818"
                                 z3="-1.319257"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.857836"
                                 y3="-0.140756"
                                 z3="-1.044197"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.734046"
                                 y3="-2.515392"
                                 z3="0.218855"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.774047"
                                 y3="-0.210473"
                                 z3="-2.538373"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.047648"
                                 y3="-0.238707"
                                 z3="0.215012"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.204729"
                                 y3="2.505182"
                                 z3="-2.539981"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.311527"
                                 y3="2.762101"
                                 z3="0.21383"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.568599"
                                 y3="-2.296012"
                                 z3="-2.534804"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.000467"
                                 y3="0.001457"
                                 z3="0.102638"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.001311"
                                 y3="-0.003084"
                                 z3="2.00509"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.636308"
                                 y3="-1.362295"
                                 z3="2.266371"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.497066"
                                 y3="0.124542"
                                 z3="2.268723"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.856668"
                                 y3="1.227986"
                                 z3="2.271134"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-1.9935,.1532,-1.3196;1.1289,1.6507,-1.3232;-.8049,1.6801,-1.0447;-1.0514,-1.5366,-1.0407;.8652,-1.8018,-1.3193;1.8578,-.1408,-1.0442;-1.734,-2.5154,.2189;2.774,-.2105,-2.5384;3.0476,-.2387,.215;-1.2047,2.5052,-2.54;-1.3115,2.7621,.2138;-1.5686,-2.296,-2.5348;.0005,.0015,.1026;-.0013,-.0031,2.0051;.6363,-1.3623,2.2664;-1.4971,.1245,2.2687;.8567,1.228,2.2711;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48265836</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01002424</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194669</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">0.01002424</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194669</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02712823</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00997110</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.999471"
                                 y3="0.155862"
                                 z3="-1.314202"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.135048"
                                 y3="1.653497"
                                 z3="-1.317651"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.801153"
                                 y3="1.679246"
                                 z3="-1.045889"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.052716"
                                 y3="-1.533817"
                                 z3="-1.043978"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.86555"
                                 y3="-1.80967"
                                 z3="-1.316619"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.856032"
                                 y3="-0.145186"
                                 z3="-1.047103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.737235"
                                 y3="-2.527795"
                                 z3="0.203353"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.753363"
                                 y3="-0.213802"
                                 z3="-2.551292"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.059627"
                                 y3="-0.239458"
                                 z3="0.20002"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.191803"
                                 y3="2.489824"
                                 z3="-2.550425"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.317813"
                                 y3="2.769661"
                                 z3="0.201633"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.561868"
                                 y3="-2.276132"
                                 z3="-2.5481"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.000918"
                                 y3="0.00099"
                                 z3="0.100984"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.001897"
                                 y3="-0.000861"
                                 z3="2.032218"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.647123"
                                 y3="-1.354366"
                                 z3="2.283636"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.498897"
                                 y3="0.114057"
                                 z3="2.283114"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.845192"
                                 y3="1.237949"
                                 z3="2.287201"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-1.9995,.1559,-1.3142;1.135,1.6535,-1.3177;-.8012,1.6792,-1.0459;-1.0527,-1.5338,-1.044;.8656,-1.8097,-1.3166;1.856,-.1452,-1.0471;-1.7372,-2.5278,.2034;2.7534,-.2138,-2.5513;3.0596,-.2395,.2;-1.1918,2.4898,-2.5504;-1.3178,2.7697,.2016;-1.5619,-2.2761,-2.5481;.0009,.001,.101;-.0019,-.0009,2.0322;.6471,-1.3544,2.2836;-1.4989,.1141,2.2831;.8452,1.2379,2.2872;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48294510</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00523897</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173295</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">0.00523897</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173295</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02468781</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00816234</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.004351"
                                 y3="0.157026"
                                 z3="-1.30943"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.13842"
                                 y3="1.656769"
                                 z3="-1.314064"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.799637"
                                 y3="1.678495"
                                 z3="-1.048915"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.052814"
                                 y3="-1.531791"
                                 z3="-1.047218"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.866789"
                                 y3="-1.814459"
                                 z3="-1.312124"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.854537"
                                 y3="-0.146535"
                                 z3="-1.050549"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.738668"
                                 y3="-2.537943"
                                 z3="0.191579"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.738418"
                                 y3="-0.215119"
                                 z3="-2.563225"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.069441"
                                 y3="-0.236168"
                                 z3="0.187751"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.18417"
                                 y3="2.476812"
                                 z3="-2.562224"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.325172"
                                 y3="2.776742"
                                 z3="0.189825"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.554896"
                                 y3="-2.262397"
                                 z3="-2.560028"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.001173"
                                 y3="0.001238"
                                 z3="0.098088"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.001519"
                                 y3="-0.000042"
                                 z3="2.056906"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.644098"
                                 y3="-1.355916"
                                 z3="2.298341"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.498918"
                                 y3="0.115214"
                                 z3="2.296972"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.847269"
                                 y3="1.238075"
                                 z3="2.305215"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0044,.157,-1.3094;1.1384,1.6568,-1.3141;-.7996,1.6785,-1.0489;-1.0528,-1.5318,-1.0472;.8668,-1.8145,-1.3121;1.8545,-.1465,-1.0505;-1.7387,-2.5379,.1916;2.7384,-.2151,-2.5632;3.0694,-.2362,.1878;-1.1842,2.4768,-2.5622;-1.3252,2.7767,.1898;-1.5549,-2.2624,-2.56;.0012,.0012,.0981;-.0015,0,2.0569;.6441,-1.3559,2.2983;-1.4989,.1152,2.297;.8473,1.2381,2.3052;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48314053</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00447554</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00143814</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">0.00447554</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00143814</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01542737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00506777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.007207"
                                 y3="0.157731"
                                 z3="-1.305513"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.140139"
                                 y3="1.658641"
                                 z3="-1.310479"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.798985"
                                 y3="1.677664"
                                 z3="-1.050949"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.052597"
                                 y3="-1.530434"
                                 z3="-1.049671"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.867344"
                                 y3="-1.816865"
                                 z3="-1.307895"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.853241"
                                 y3="-0.146864"
                                 z3="-1.052615"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.741332"
                                 y3="-2.542502"
                                 z3="0.183846"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.730101"
                                 y3="-0.215798"
                                 z3="-2.570806"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.074022"
                                 y3="-0.236019"
                                 z3="0.181079"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.179548"
                                 y3="2.469236"
                                 z3="-2.570078"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.328158"
                                 y3="2.781406"
                                 z3="0.182747"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.550425"
                                 y3="-2.254414"
                                 z3="-2.568447"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.001116"
                                 y3="0.001182"
                                 z3="0.093499"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.001641"
                                 y3="-0.000844"
                                 z3="2.072333"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.647854"
                                 y3="-1.355652"
                                 z3="2.308703"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.499846"
                                 y3="0.114596"
                                 z3="2.307543"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.845922"
                                 y3="1.238934"
                                 z3="2.313602"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0072,.1577,-1.3055;1.1401,1.6586,-1.3105;-.799,1.6777,-1.0509;-1.0526,-1.5304,-1.0497;.8673,-1.8169,-1.3079;1.8532,-.1469,-1.0526;-1.7413,-2.5425,.1838;2.7301,-.2158,-2.5708;3.074,-.236,.1811;-1.1795,2.4692,-2.5701;-1.3282,2.7814,.1827;-1.5504,-2.2544,-2.5684;.0011,.0012,.0935;-.0016,-.0008,2.0723;.6479,-1.3557,2.3087;-1.4998,.1146,2.3075;.8459,1.2389,2.3136;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48323988</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00411530</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097208</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">0.00411530</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097208</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01728572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00541561</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.010143"
                                 y3="0.158262"
                                 z3="-1.299267"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.141465"
                                 y3="1.66082"
                                 z3="-1.30753"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.798531"
                                 y3="1.676274"
                                 z3="-1.05347"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.05104"
                                 y3="-1.528674"
                                 z3="-1.051469"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.868657"
                                 y3="-1.818894"
                                 z3="-1.301883"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.851698"
                                 y3="-0.145928"
                                 z3="-1.055199"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.744301"
                                 y3="-2.54437"
                                 z3="0.177781"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.721444"
                                 y3="-0.215707"
                                 z3="-2.579243"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.077654"
                                 y3="-0.236584"
                                 z3="0.174522"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.176313"
                                 y3="2.459997"
                                 z3="-2.578927"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.328148"
                                 y3="2.786965"
                                 z3="0.17499"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.544738"
                                 y3="-2.246522"
                                 z3="-2.57625"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.001459"
                                 y3="0.001815"
                                 z3="0.08433"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.001884"
                                 y3="-0.001297"
                                 z3="2.089619"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.648639"
                                 y3="-1.35643"
                                 z3="2.316707"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.501225"
                                 y3="0.110633"
                                 z3="2.317023"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.845308"
                                 y3="1.239638"
                                 z3="2.325167"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0101,.1583,-1.2993;1.1415,1.6608,-1.3075;-.7985,1.6763,-1.0535;-1.051,-1.5287,-1.0515;.8687,-1.8189,-1.3019;1.8517,-.1459,-1.0552;-1.7443,-2.5444,.1778;2.7214,-.2157,-2.5792;3.0777,-.2366,.1745;-1.1763,2.46,-2.5789;-1.3281,2.787,.175;-1.5447,-2.2465,-2.5762;.0015,.0018,.0843;-.0019,-.0013,2.0896;.6486,-1.3564,2.3167;-1.5012,.1106,2.317;.8453,1.2396,2.3252;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48333488</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00269911</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062933</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">0.00269911</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062933</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01391799</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00394724</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.01274"
                                 y3="0.158102"
                                 z3="-1.294993"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.142221"
                                 y3="1.662635"
                                 z3="-1.3053"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.79859"
                                 y3="1.674496"
                                 z3="-1.05491"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.049318"
                                 y3="-1.527672"
                                 z3="-1.053266"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.87015"
                                 y3="-1.820633"
                                 z3="-1.298603"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.850357"
                                 y3="-0.144944"
                                 z3="-1.057118"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.746106"
                                 y3="-2.545428"
                                 z3="0.172838"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.715353"
                                 y3="-0.21467"
                                 z3="-2.584774"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.078934"
                                 y3="-0.237564"
                                 z3="0.170538"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.174674"
                                 y3="2.453082"
                                 z3="-2.584278"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.327277"
                                 y3="2.789504"
                                 z3="0.170773"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.54009"
                                 y3="-2.240633"
                                 z3="-2.582175"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.001707"
                                 y3="0.001856"
                                 z3="0.075592"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.002293"
                                 y3="-0.002113"
                                 z3="2.103537"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.648885"
                                 y3="-1.357416"
                                 z3="2.324708"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.501814"
                                 y3="0.112296"
                                 z3="2.323863"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.845293"
                                 y3="1.239103"
                                 z3="2.330468"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0127,.1581,-1.295;1.1422,1.6626,-1.3053;-.7986,1.6745,-1.0549;-1.0493,-1.5277,-1.0533;.8701,-1.8206,-1.2986;1.8504,-.1449,-1.0571;-1.7461,-2.5454,.1728;2.7154,-.2147,-2.5848;3.0789,-.2376,.1705;-1.1747,2.4531,-2.5843;-1.3273,2.7895,.1708;-1.5401,-2.2406,-2.5822;.0017,.0019,.0756;-.0023,-.0021,2.1035;.6489,-1.3574,2.3247;-1.5018,.1123,2.3239;.8453,1.2391,2.3305;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48331839</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204435</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069122</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">0.00204435</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069122</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01445149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00378765</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.015747"
                                 y3="0.157011"
                                 z3="-1.292172"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.142784"
                                 y3="1.664637"
                                 z3="-1.304702"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.799035"
                                 y3="1.671784"
                                 z3="-1.055176"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.046843"
                                 y3="-1.527353"
                                 z3="-1.055335"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.872471"
                                 y3="-1.822814"
                                 z3="-1.299003"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.849221"
                                 y3="-0.143785"
                                 z3="-1.059545"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.745694"
                                 y3="-2.545872"
                                 z3="0.169145"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.711541"
                                 y3="-0.212904"
                                 z3="-2.589079"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.078124"
                                 y3="-0.238516"
                                 z3="0.167759"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.175259"
                                 y3="2.447998"
                                 z3="-2.586121"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.324842"
                                 y3="2.788245"
                                 z3="0.170648"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.536243"
                                 y3="-2.236363"
                                 z3="-2.586826"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.002627"
                                 y3="0.001019"
                                 z3="0.064961"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.002814"
                                 y3="-0.001478"
                                 z3="2.117989"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.643946"
                                 y3="-1.35843"
                                 z3="2.334957"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.502464"
                                 y3="0.118834"
                                 z3="2.32613"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.848229"
                                 y3="1.237988"
                                 z3="2.333271"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0157,.157,-1.2922;1.1428,1.6646,-1.3047;-.799,1.6718,-1.0552;-1.0468,-1.5274,-1.0553;.8725,-1.8228,-1.299;1.8492,-.1438,-1.0595;-1.7457,-2.5459,.1691;2.7115,-.2129,-2.5891;3.0781,-.2385,.1678;-1.1753,2.448,-2.5861;-1.3248,2.7882,.1706;-1.5362,-2.2364,-2.5868;.0026,.001,.065;-.0028,-.0015,2.118;.6439,-1.3584,2.335;-1.5025,.1188,2.3261;.8482,1.238,2.3333;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48337314</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00139601</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062178</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">0.00139601</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062178</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02574357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00598861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.021192"
                                 y3="0.156087"
                                 z3="-1.291922"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.143888"
                                 y3="1.66778"
                                 z3="-1.307379"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.799781"
                                 y3="1.667948"
                                 z3="-1.057945"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.043984"
                                 y3="-1.526204"
                                 z3="-1.059633"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.875234"
                                 y3="-1.826471"
                                 z3="-1.301936"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.846866"
                                 y3="-0.142208"
                                 z3="-1.063435"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.745212"
                                 y3="-2.544136"
                                 z3="0.164028"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.708664"
                                 y3="-0.211566"
                                 z3="-2.593455"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.072813"
                                 y3="-0.239471"
                                 z3="0.166551"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.176347"
                                 y3="2.441989"
                                 z3="-2.590145"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.320698"
                                 y3="2.785779"
                                 z3="0.168511"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.531745"
                                 y3="-2.231172"
                                 z3="-2.593616"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.003156"
                                 y3="0.000325"
                                 z3="0.046619"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.002788"
                                 y3="-0.000136"
                                 z3="2.143732"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.6409"
                                 y3="-1.358383"
                                 z3="2.348027"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.502439"
                                 y3="0.123025"
                                 z3="2.336929"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.852665"
                                 y3="1.236814"
                                 z3="2.341969"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0212,.1561,-1.2919;1.1439,1.6678,-1.3074;-.7998,1.6679,-1.0579;-1.044,-1.5262,-1.0596;.8752,-1.8265,-1.3019;1.8469,-.1422,-1.0634;-1.7452,-2.5441,.164;2.7087,-.2116,-2.5935;3.0728,-.2395,.1666;-1.1763,2.442,-2.5901;-1.3207,2.7858,.1685;-1.5317,-2.2312,-2.5936;.0032,.0003,.0466;-.0028,-.0001,2.1437;.6409,-1.3584,2.348;-1.5024,.123,2.3369;.8527,1.2368,2.342;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48333887</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179634</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066873</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">0.00179634</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066873</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02547545</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00617466</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.025317"
                                 y3="0.156278"
                                 z3="-1.295431"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.145886"
                                 y3="1.670639"
                                 z3="-1.317448"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.799219"
                                 y3="1.665875"
                                 z3="-1.062394"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.041735"
                                 y3="-1.524562"
                                 z3="-1.063017"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.877495"
                                 y3="-1.829261"
                                 z3="-1.310015"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.84587"
                                 y3="-0.141005"
                                 z3="-1.06958"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.739307"
                                 y3="-2.539641"
                                 z3="0.165074"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.711605"
                                 y3="-0.212401"
                                 z3="-2.597558"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.067134"
                                 y3="-0.237587"
                                 z3="0.165106"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.179627"
                                 y3="2.441178"
                                 z3="-2.593191"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.314765"
                                 y3="2.78221"
                                 z3="0.167645"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.532598"
                                 y3="-2.230657"
                                 z3="-2.595634"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.004707"
                                 y3="0.000654"
                                 z3="0.030252"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.004165"
                                 y3="-0.000254"
                                 z3="2.169208"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.635661"
                                 y3="-1.360906"
                                 z3="2.359516"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.504221"
                                 y3="0.1239"
                                 z3="2.345928"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.852596"
                                 y3="1.23554"
                                 z3="2.358437"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0253,.1563,-1.2954;1.1459,1.6706,-1.3174;-.7992,1.6659,-1.0624;-1.0417,-1.5246,-1.063;.8775,-1.8293,-1.31;1.8459,-.141,-1.0696;-1.7393,-2.5396,.1651;2.7116,-.2124,-2.5976;3.0671,-.2376,.1651;-1.1796,2.4412,-2.5932;-1.3148,2.7822,.1676;-1.5326,-2.2307,-2.5956;.0047,.0007,.0303;-.0042,-.0003,2.1692;.6357,-1.3609,2.3595;-1.5042,.1239,2.3459;.8526,1.2355,2.3584;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48337333</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208763</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072994</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">0.00208763</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072994</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03084479</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00774875</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.029537"
                                 y3="0.157537"
                                 z3="-1.301938"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.148934"
                                 y3="1.672758"
                                 z3="-1.331079"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.797341"
                                 y3="1.664506"
                                 z3="-1.068129"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.040854"
                                 y3="-1.522317"
                                 z3="-1.0678"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.878795"
                                 y3="-1.832713"
                                 z3="-1.321981"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.845096"
                                 y3="-0.141617"
                                 z3="-1.077782"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.731588"
                                 y3="-2.536479"
                                 z3="0.165441"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.716742"
                                 y3="-0.214377"
                                 z3="-2.603128"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.062178"
                                 y3="-0.234547"
                                 z3="0.162027"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.181118"
                                 y3="2.44326"
                                 z3="-2.597069"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.310019"
                                 y3="2.777328"
                                 z3="0.166988"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.53693"
                                 y3="-2.230887"
                                 z3="-2.598539"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.006651"
                                 y3="0.000886"
                                 z3="0.013296"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.006821"
                                 y3="-0.001149"
                                 z3="2.200053"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.635087"
                                 y3="-1.361277"
                                 z3="2.377496"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.507442"
                                 y3="0.123115"
                                 z3="2.359238"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.848168"
                                 y3="1.235973"
                                 z3="2.379806"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0295,.1575,-1.3019;1.1489,1.6728,-1.3311;-.7973,1.6645,-1.0681;-1.0409,-1.5223,-1.0678;.8788,-1.8327,-1.322;1.8451,-.1416,-1.0778;-1.7316,-2.5365,.1654;2.7167,-.2144,-2.6031;3.0622,-.2345,.162;-1.1811,2.4433,-2.5971;-1.31,2.7773,.167;-1.5369,-2.2309,-2.5985;.0067,.0009,.0133;-.0068,-.0011,2.2001;.6351,-1.3613,2.3775;-1.5074,.1231,2.3592;.8482,1.236,2.3798;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48348235</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054727</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">0.00165350</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054727</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04137277</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00979829</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.035385"
                                 y3="0.159232"
                                 z3="-1.304893"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.152872"
                                 y3="1.675919"
                                 z3="-1.341101"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.79487"
                                 y3="1.662335"
                                 z3="-1.075362"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.039604"
                                 y3="-1.518802"
                                 z3="-1.073813"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.88045"
                                 y3="-1.837317"
                                 z3="-1.329934"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.843083"
                                 y3="-0.142368"
                                 z3="-1.086663"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.726509"
                                 y3="-2.536114"
                                 z3="0.160096"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.71459"
                                 y3="-0.216462"
                                 z3="-2.613334"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.059765"
                                 y3="-0.232272"
                                 z3="0.154904"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.179122"
                                 y3="2.438749"
                                 z3="-2.606594"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.306778"
                                 y3="2.776216"
                                 z3="0.160163"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.536836"
                                 y3="-2.224696"
                                 z3="-2.606604"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.008232"
                                 y3="0.001454"
                                 z3="-0.008594"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.009138"
                                 y3="-0.001402"
                                 z3="2.241425"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.636167"
                                 y3="-1.360404"
                                 z3="2.399625"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.51063"
                                 y3="0.118481"
                                 z3="2.381022"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.843711"
                                 y3="1.237449"
                                 z3="2.406556"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0354,.1592,-1.3049;1.1529,1.6759,-1.3411;-.7949,1.6623,-1.0754;-1.0396,-1.5188,-1.0738;.8804,-1.8373,-1.3299;1.8431,-.1424,-1.0867;-1.7265,-2.5361,.1601;2.7146,-.2165,-2.6133;3.0598,-.2323,.1549;-1.1791,2.4387,-2.6066;-1.3068,2.7762,.1602;-1.5368,-2.2247,-2.6066;.0082,.0015,-.0086;-.0091,-.0014,2.2414;.6362,-1.3604,2.3996;-1.5106,.1185,2.381;.8437,1.2374,2.4066;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48365421</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063204</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">0.00160365</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29950876</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07767517</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.073219"
                                 y3="0.172748"
                                 z3="-1.332712"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.181653"
                                 y3="1.696609"
                                 z3="-1.421055"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.77511"
                                 y3="1.647124"
                                 z3="-1.13607"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.030878"
                                 y3="-1.492368"
                                 z3="-1.125593"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.890564"
                                 y3="-1.868921"
                                 z3="-1.395101"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.82852"
                                 y3="-0.14903"
                                 z3="-1.159922"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.69006"
                                 y3="-2.534126"
                                 z3="0.111313"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.696551"
                                 y3="-0.232066"
                                 z3="-2.697392"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.044798"
                                 y3="-0.216663"
                                 z3="0.091727"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.162632"
                                 y3="2.405344"
                                 z3="-2.684201"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.283142"
                                 y3="2.769201"
                                 z3="0.10125"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.535672"
                                 y3="-2.17833"
                                 z3="-2.673321"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.019928"
                                 y3="0.00544"
                                 z3="-0.164532"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.028329"
                                 y3="-0.004287"
                                 z3="2.540934"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.644544"
                                 y3="-1.345086"
                                 z3="2.594845"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.528756"
                                 y3="0.078511"
                                 z3="2.57604"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.80124"
                                 y3="1.245899"
                                 z3="2.630688"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0732,.1727,-1.3327;1.1817,1.6966,-1.4211;-.7751,1.6471,-1.1361;-1.0309,-1.4924,-1.1256;.8906,-1.8689,-1.3951;1.8285,-.149,-1.1599;-1.6901,-2.5341,.1113;2.6966,-.2321,-2.6974;3.0448,-.2167,.0917;-1.1626,2.4053,-2.6842;-1.2831,2.7692,.1013;-1.5357,-2.1783,-2.6733;.0199,.0054,-.1645;-.0283,-.0043,2.5409;.6445,-1.3451,2.5948;-1.5288,.0785,2.576;.8012,1.2459,2.6307;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48374835</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02707111</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00892430</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">0.02707111</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00892430</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28050548</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08436654</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.038822"
                                 y3="0.160349"
                                 z3="-1.295592"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.154613"
                                 y3="1.676552"
                                 z3="-1.335009"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.793539"
                                 y3="1.662398"
                                 z3="-1.067847"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.039813"
                                 y3="-1.517539"
                                 z3="-1.064629"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.880847"
                                 y3="-1.839076"
                                 z3="-1.322229"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.843288"
                                 y3="-0.143338"
                                 z3="-1.079139"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.722996"
                                 y3="-2.535915"
                                 z3="0.170938"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.717503"
                                 y3="-0.219204"
                                 z3="-2.604601"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.058466"
                                 y3="-0.230231"
                                 z3="0.164605"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.178252"
                                 y3="2.440544"
                                 z3="-2.598477"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.306463"
                                 y3="2.775152"
                                 z3="0.168698"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.540717"
                                 y3="-2.224278"
                                 z3="-2.596165"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.00868"
                                 y3="0.002189"
                                 z3="-0.009936"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.010465"
                                 y3="-0.001324"
                                 z3="2.260429"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.640752"
                                 y3="-1.36347"
                                 z3="2.354034"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.516915"
                                 y3="0.114272"
                                 z3="2.341469"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.843832"
                                 y3="1.242919"
                                 z3="2.370351"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0388,.1603,-1.2956;1.1546,1.6766,-1.335;-.7935,1.6624,-1.0678;-1.0398,-1.5175,-1.0646;.8808,-1.8391,-1.3222;1.8433,-.1433,-1.0791;-1.723,-2.5359,.1709;2.7175,-.2192,-2.6046;3.0585,-.2302,.1646;-1.1783,2.4405,-2.5985;-1.3065,2.7752,.1687;-1.5407,-2.2243,-2.5962;.0087,.0022,-.0099;-.0105,-.0013,2.2604;.6408,-1.3635,2.354;-1.5169,.1143,2.3415;.8438,1.2429,2.3704;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48279367</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02023074</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395102</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">0.02023074</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395102</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19161766</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05055789</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.036447"
                                 y3="0.161898"
                                 z3="-1.335337"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.155668"
                                 y3="1.676347"
                                 z3="-1.384023"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.790587"
                                 y3="1.664378"
                                 z3="-1.11414"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.04131"
                                 y3="-1.514499"
                                 z3="-1.106588"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.880198"
                                 y3="-1.837053"
                                 z3="-1.366347"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.84354"
                                 y3="-0.145139"
                                 z3="-1.125932"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.718128"
                                 y3="-2.540268"
                                 z3="0.128515"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.715223"
                                 y3="-0.222465"
                                 z3="-2.654294"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.062277"
                                 y3="-0.225456"
                                 z3="0.117354"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.175319"
                                 y3="2.438052"
                                 z3="-2.648363"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.307611"
                                 y3="2.780347"
                                 z3="0.120038"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.542581"
                                 y3="-2.220101"
                                 z3="-2.639591"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.011024"
                                 y3="0.00399"
                                 z3="-0.050395"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.012605"
                                 y3="-0.002894"
                                 z3="2.299768"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.634006"
                                 y3="-1.352446"
                                 z3="2.534179"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.509327"
                                 y3="0.106097"
                                 z3="2.520088"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.831978"
                                 y3="1.229211"
                                 z3="2.561968"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0364,.1619,-1.3353;1.1557,1.6763,-1.384;-.7906,1.6644,-1.1141;-1.0413,-1.5145,-1.1066;.8802,-1.8371,-1.3663;1.8435,-.1451,-1.1259;-1.7181,-2.5403,.1285;2.7152,-.2225,-2.6543;3.0623,-.2255,.1174;-1.1753,2.4381,-2.6484;-1.3076,2.7803,.12;-1.5426,-2.2201,-2.6396;.011,.004,-.0504;-.0126,-.0029,2.2998;.634,-1.3524,2.5342;-1.5093,.1061,2.5201;.832,1.2292,2.562;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48124235</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04812537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00873640</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">0.04812537</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00873640</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04805325</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01300971</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.040515"
                                 y3="0.163018"
                                 z3="-1.32415"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.157915"
                                 y3="1.678061"
                                 z3="-1.374552"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.789645"
                                 y3="1.66284"
                                 z3="-1.103698"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.04055"
                                 y3="-1.512861"
                                 z3="-1.096263"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.880823"
                                 y3="-1.840286"
                                 z3="-1.356737"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.842148"
                                 y3="-0.145361"
                                 z3="-1.116124"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.715831"
                                 y3="-2.538989"
                                 z3="0.139395"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.714548"
                                 y3="-0.222928"
                                 z3="-2.644605"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.059605"
                                 y3="-0.224698"
                                 z3="0.128265"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.174784"
                                 y3="2.43621"
                                 z3="-2.63852"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.305997"
                                 y3="2.778144"
                                 z3="0.131251"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.542129"
                                 y3="-2.217892"
                                 z3="-2.630152"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.011369"
                                 y3="0.004052"
                                 z3="-0.046978"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.01347"
                                 y3="-0.003109"
                                 z3="2.317109"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.637577"
                                 y3="-1.357309"
                                 z3="2.486437"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.514843"
                                 y3="0.105724"
                                 z3="2.472034"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.833777"
                                 y3="1.235384"
                                 z3="2.514186"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0405,.163,-1.3241;1.1579,1.6781,-1.3746;-.7896,1.6628,-1.1037;-1.0406,-1.5129,-1.0963;.8808,-1.8403,-1.3567;1.8421,-.1454,-1.1161;-1.7158,-2.539,.1394;2.7145,-.2229,-2.6446;3.0596,-.2247,.1283;-1.1748,2.4362,-2.6385;-1.306,2.7781,.1313;-1.5421,-2.2179,-2.6302;.0114,.0041,-.047;-.0135,-.0031,2.3171;.6376,-1.3573,2.4864;-1.5148,.1057,2.472;.8338,1.2354,2.5142;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48362248</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02134542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00406159</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">0.02134542</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00406159</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03983280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00825994</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.048413"
                                 y3="0.163867"
                                 z3="-1.318475"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.161606"
                                 y3="1.682331"
                                 z3="-1.373432"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.788319"
                                 y3="1.658416"
                                 z3="-1.100055"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.037968"
                                 y3="-1.509641"
                                 z3="-1.093635"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.883283"
                                 y3="-1.846505"
                                 z3="-1.356043"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.838728"
                                 y3="-0.14505"
                                 z3="-1.114864"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.712904"
                                 y3="-2.535422"
                                 z3="0.142647"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.711722"
                                 y3="-0.222388"
                                 z3="-2.643819"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.053179"
                                 y3="-0.225476"
                                 z3="0.132619"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.174855"
                                 y3="2.430017"
                                 z3="-2.636129"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.300006"
                                 y3="2.773974"
                                 z3="0.136949"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.539216"
                                 y3="-2.211219"
                                 z3="-2.630098"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.012574"
                                 y3="0.003455"
                                 z3="-0.063303"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.014292"
                                 y3="-0.00398"
                                 z3="2.356942"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.640604"
                                 y3="-1.357941"
                                 z3="2.473214"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.516356"
                                 y3="0.10635"
                                 z3="2.449332"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.830634"
                                 y3="1.239209"
                                 z3="2.495049"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0484,.1639,-1.3185;1.1616,1.6823,-1.3734;-.7883,1.6584,-1.1001;-1.038,-1.5096,-1.0936;.8833,-1.8465,-1.356;1.8387,-.1451,-1.1149;-1.7129,-2.5354,.1426;2.7117,-.2224,-2.6438;3.0532,-.2255,.1326;-1.1749,2.43,-2.6361;-1.3,2.774,.1369;-1.5392,-2.2112,-2.6301;.0126,.0035,-.0633;-.0143,-.004,2.3569;.6406,-1.3579,2.4732;-1.5164,.1064,2.4493;.8306,1.2392,2.495;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48410601</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00569317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208059</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">0.00569317</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208059</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04605553</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01187397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.052864"
                                 y3="0.164875"
                                 z3="-1.323764"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.1645"
                                 y3="1.685004"
                                 z3="-1.387139"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.786213"
                                 y3="1.65664"
                                 z3="-1.110437"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.036338"
                                 y3="-1.506618"
                                 z3="-1.101819"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.885234"
                                 y3="-1.849574"
                                 z3="-1.367182"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.83748"
                                 y3="-0.145333"
                                 z3="-1.126934"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.705672"
                                 y3="-2.535252"
                                 z3="0.13633"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.711645"
                                 y3="-0.223764"
                                 z3="-2.656149"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.050797"
                                 y3="-0.22177"
                                 z3="0.123017"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.174735"
                                 y3="2.426738"
                                 z3="-2.647628"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.297161"
                                 y3="2.772189"
                                 z3="0.127838"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.539886"
                                 y3="-2.207312"
                                 z3="-2.638692"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.014478"
                                 y3="0.004503"
                                 z3="-0.08617"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.017428"
                                 y3="-0.003855"
                                 z3="2.402997"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.635333"
                                 y3="-1.360004"
                                 z3="2.501792"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.521056"
                                 y3="0.105782"
                                 z3="2.478486"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.831884"
                                 y3="1.23775"
                                 z3="2.532353"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0529,.1649,-1.3238;1.1645,1.685,-1.3871;-.7862,1.6566,-1.1104;-1.0363,-1.5066,-1.1018;.8852,-1.8496,-1.3672;1.8375,-.1453,-1.1269;-1.7057,-2.5353,.1363;2.7116,-.2238,-2.6561;3.0508,-.2218,.123;-1.1747,2.4267,-2.6476;-1.2972,2.7722,.1278;-1.5399,-2.2073,-2.6387;.0145,.0045,-.0862;-.0174,-.0039,2.403;.6353,-1.36,2.5018;-1.5211,.1058,2.4785;.8319,1.2377,2.5324;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48434700</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00806438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00264926</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">0.00806438</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00264926</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04620355</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01765524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.033853"
                                 y3="0.161425"
                                 z3="-1.341215"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.151908"
                                 y3="1.673098"
                                 z3="-1.388663"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.791299"
                                 y3="1.666818"
                                 z3="-1.11343"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.04277"
                                 y3="-1.514498"
                                 z3="-1.099179"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.878358"
                                 y3="-1.830745"
                                 z3="-1.373166"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.845485"
                                 y3="-0.145598"
                                 z3="-1.122029"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.699306"
                                 y3="-2.536984"
                                 z3="0.149815"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.739933"
                                 y3="-0.21909"
                                 z3="-2.635879"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.049206"
                                 y3="-0.214788"
                                 z3="0.13538"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.187024"
                                 y3="2.456683"
                                 z3="-2.634817"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.313423"
                                 y3="2.764838"
                                 z3="0.133334"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.553561"
                                 y3="-2.242416"
                                 z3="-2.616421"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.010744"
                                 y3="0.008215"
                                 z3="-0.045023"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.013276"
                                 y3="0.000655"
                                 z3="2.362305"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.609925"
                                 y3="-1.38144"
                                 z3="2.468059"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.529136"
                                 y3="0.127488"
                                 z3="2.462249"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.878088"
                                 y3="1.226339"
                                 z3="2.51558"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0339,.1614,-1.3412;1.1519,1.6731,-1.3887;-.7913,1.6668,-1.1134;-1.0428,-1.5145,-1.0992;.8784,-1.8307,-1.3732;1.8455,-.1456,-1.122;-1.6993,-2.537,.1498;2.7399,-.2191,-2.6359;3.0492,-.2148,.1354;-1.187,2.4567,-2.6348;-1.3134,2.7648,.1333;-1.5536,-2.2424,-2.6164;.0107,.0082,-.045;-.0133,.0007,2.3623;.6099,-1.3814,2.4681;-1.5291,.1275,2.4622;.8781,1.2263,2.5156;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48367082</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02538294</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00592931</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">0.02538294</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00592931</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02648033</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00682410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.037779"
                                 y3="0.161829"
                                 z3="-1.33742"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.155054"
                                 y3="1.675459"
                                 z3="-1.382228"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.791142"
                                 y3="1.662759"
                                 z3="-1.105899"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.040905"
                                 y3="-1.51393"
                                 z3="-1.096698"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.879102"
                                 y3="-1.83609"
                                 z3="-1.371092"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.842592"
                                 y3="-0.145288"
                                 z3="-1.116538"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.701275"
                                 y3="-2.533342"
                                 z3="0.151397"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.736371"
                                 y3="-0.217124"
                                 z3="-2.632347"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.044485"
                                 y3="-0.219508"
                                 z3="0.141952"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.185941"
                                 y3="2.452627"
                                 z3="-2.629378"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.308829"
                                 y3="2.760664"
                                 z3="0.143107"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.5504"
                                 y3="-2.237411"
                                 z3="-2.619037"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.010436"
                                 y3="0.005482"
                                 z3="-0.04704"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.012728"
                                 y3="-0.001885"
                                 z3="2.350789"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.616232"
                                 y3="-1.370964"
                                 z3="2.465252"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.513342"
                                 y3="0.132355"
                                 z3="2.45298"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.858068"
                                 y3="1.224367"
                                 z3="2.489099"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0378,.1618,-1.3374;1.1551,1.6755,-1.3822;-.7911,1.6628,-1.1059;-1.0409,-1.5139,-1.0967;.8791,-1.8361,-1.3711;1.8426,-.1453,-1.1165;-1.7013,-2.5333,.1514;2.7364,-.2171,-2.6323;3.0445,-.2195,.142;-1.1859,2.4526,-2.6294;-1.3088,2.7607,.1431;-1.5504,-2.2374,-2.619;.0104,.0055,-.047;-.0127,-.0019,2.3508;.6162,-1.371,2.4653;-1.5133,.1324,2.453;.8581,1.2244,2.4891;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48413112</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00521736</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130606</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">0.00521736</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130606</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02739110</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01012954</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.041883"
                                 y3="0.159959"
                                 z3="-1.325975"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.155906"
                                 y3="1.679265"
                                 z3="-1.368126"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.792291"
                                 y3="1.658349"
                                 z3="-1.093943"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.038078"
                                 y3="-1.514436"
                                 z3="-1.090263"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.882115"
                                 y3="-1.840587"
                                 z3="-1.358137"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.839706"
                                 y3="-0.143225"
                                 z3="-1.106393"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.715531"
                                 y3="-2.529606"
                                 z3="0.152188"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.722886"
                                 y3="-0.216374"
                                 z3="-2.627977"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.045877"
                                 y3="-0.230828"
                                 z3="0.147086"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.18117"
                                 y3="2.440619"
                                 z3="-2.622491"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.300315"
                                 y3="2.76532"
                                 z3="0.150799"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.541681"
                                 y3="-2.224719"
                                 z3="-2.620327"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.009506"
                                 y3="0.001763"
                                 z3="-0.049239"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.010543"
                                 y3="-0.002076"
                                 z3="2.323969"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.635759"
                                 y3="-1.361349"
                                 z3="2.451852"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.513188"
                                 y3="0.119749"
                                 z3="2.432169"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.842925"
                                 y3="1.238178"
                                 z3="2.461708"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0419,.16,-1.326;1.1559,1.6793,-1.3681;-.7923,1.6583,-1.0939;-1.0381,-1.5144,-1.0903;.8821,-1.8406,-1.3581;1.8397,-.1432,-1.1064;-1.7155,-2.5296,.1522;2.7229,-.2164,-2.628;3.0459,-.2308,.1471;-1.1812,2.4406,-2.6225;-1.3003,2.7653,.1508;-1.5417,-2.2247,-2.6203;.0095,.0018,-.0492;-.0105,-.0021,2.324;.6358,-1.3613,2.4519;-1.5132,.1197,2.4322;.8429,1.2382,2.4617;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48400397</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00279202</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101155</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">0.00279202</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101155</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05241750</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01447565</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.047098"
                                 y3="0.161957"
                                 z3="-1.327569"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.159394"
                                 y3="1.682263"
                                 z3="-1.381672"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.789611"
                                 y3="1.658133"
                                 z3="-1.106858"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.037204"
                                 y3="-1.510659"
                                 z3="-1.099363"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.884079"
                                 y3="-1.84392"
                                 z3="-1.365777"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.839195"
                                 y3="-0.143897"
                                 z3="-1.120941"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.708112"
                                 y3="-2.533986"
                                 z3="0.141332"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.718676"
                                 y3="-0.219667"
                                 z3="-2.646141"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.048936"
                                 y3="-0.223794"
                                 z3="0.131168"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.179349"
                                 y3="2.434399"
                                 z3="-2.639697"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.301039"
                                 y3="2.768802"
                                 z3="0.134648"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.540815"
                                 y3="-2.217855"
                                 z3="-2.632248"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.012202"
                                 y3="0.003891"
                                 z3="-0.070945"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.01414"
                                 y3="-0.002968"
                                 z3="2.376386"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.628041"
                                 y3="-1.365105"
                                 z3="2.487398"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.517322"
                                 y3="0.119126"
                                 z3="2.465686"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.844169"
                                 y3="1.233281"
                                 z3="2.511493"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0471,.162,-1.3276;1.1594,1.6823,-1.3817;-.7896,1.6581,-1.1069;-1.0372,-1.5107,-1.0994;.8841,-1.8439,-1.3658;1.8392,-.1439,-1.1209;-1.7081,-2.534,.1413;2.7187,-.2197,-2.6461;3.0489,-.2238,.1312;-1.1793,2.4344,-2.6397;-1.301,2.7688,.1346;-1.5408,-2.2179,-2.6322;.0122,.0039,-.0709;-.0141,-.003,2.3764;.628,-1.3651,2.4874;-1.5173,.1191,2.4657;.8442,1.2333,2.5115;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48429139</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00471408</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155985</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">0.00471408</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155985</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03046558</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00791071</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.050415"
                                 y3="0.162862"
                                 z3="-1.327358"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.161344"
                                 y3="1.684195"
                                 z3="-1.38851"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.788241"
                                 y3="1.657745"
                                 z3="-1.113487"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.036433"
                                 y3="-1.508636"
                                 z3="-1.104146"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.885562"
                                 y3="-1.846118"
                                 z3="-1.369292"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.838882"
                                 y3="-0.144137"
                                 z3="-1.128786"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.704245"
                                 y3="-2.536598"
                                 z3="0.135101"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.715617"
                                 y3="-0.221203"
                                 z3="-2.656341"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.050792"
                                 y3="-0.220196"
                                 z3="0.122325"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.178541"
                                 y3="2.429976"
                                 z3="-2.648947"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.301059"
                                 y3="2.770914"
                                 z3="0.125995"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.539632"
                                 y3="-2.21328"
                                 z3="-2.639077"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.013816"
                                 y3="0.004917"
                                 z3="-0.083474"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.016281"
                                 y3="-0.003446"
                                 z3="2.406852"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.623344"
                                 y3="-1.367255"
                                 z3="2.506091"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.519669"
                                 y3="0.11975"
                                 z3="2.482238"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.845158"
                                 y3="1.230509"
                                 z3="2.537714"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0504,.1629,-1.3274;1.1613,1.6842,-1.3885;-.7882,1.6577,-1.1135;-1.0364,-1.5086,-1.1041;.8856,-1.8461,-1.3693;1.8389,-.1441,-1.1288;-1.7042,-2.5366,.1351;2.7156,-.2212,-2.6563;3.0508,-.2202,.1223;-1.1785,2.43,-2.6489;-1.3011,2.7709,.126;-1.5396,-2.2133,-2.6391;.0138,.0049,-.0835;-.0163,-.0034,2.4069;.6233,-1.3673,2.5061;-1.5197,.1197,2.4822;.8452,1.2305,2.5377;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48442705</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00606858</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190681</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">0.00606858</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190681</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00493912</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">0.00168182</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.050425"
                                 y3="0.161939"
                                 z3="-1.325915"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.160904"
                                 y3="1.684568"
                                 z3="-1.388334"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.78859"
                                 y3="1.657516"
                                 z3="-1.113872"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.035745"
                                 y3="-1.509353"
                                 z3="-1.104974"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.886629"
                                 y3="-1.846164"
                                 z3="-1.368936"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.839411"
                                 y3="-0.143716"
                                 z3="-1.130269"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.704577"
                                 y3="-2.537779"
                                 z3="0.133346"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.71424"
                                 y3="-0.219954"
                                 z3="-2.658778"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.052365"
                                 y3="-0.220542"
                                 z3="0.119666"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.179811"
                                 y3="2.428019"
                                 z3="-2.649799"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.300256"
                                 y3="2.771496"
                                 z3="0.125236"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.537945"
                                 y3="-2.212411"
                                 z3="-2.640847"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.014247"
                                 y3="0.004595"
                                 z3="-0.084927"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.017011"
                                 y3="-0.0030"
                                 z3="2.411791"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.6195"
                                 y3="-1.368445"
                                 z3="2.509402"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.520274"
                                 y3="0.124246"
                                 z3="2.48259"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.847339"
                                 y3="1.228984"
                                 z3="2.541519"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0504,.1619,-1.3259;1.1609,1.6846,-1.3883;-.7886,1.6575,-1.1139;-1.0357,-1.5094,-1.105;.8866,-1.8462,-1.3689;1.8394,-.1437,-1.1303;-1.7046,-2.5378,.1333;2.7142,-.22,-2.6588;3.0524,-.2205,.1197;-1.1798,2.428,-2.6498;-1.3003,2.7715,.1252;-1.5379,-2.2124,-2.6408;.0142,.0046,-.0849;-.017,-.003,2.4118;.6195,-1.3684,2.5094;-1.5203,.1242,2.4826;.8473,1.229,2.5415;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48445777</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00536941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166207</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">0.00536941</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166207</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03868882</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01162000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.052792"
                                 y3="0.158813"
                                 z3="-1.319964"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.160581"
                                 y3="1.68629"
                                 z3="-1.387392"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.789295"
                                 y3="1.656224"
                                 z3="-1.119023"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.034263"
                                 y3="-1.512014"
                                 z3="-1.113682"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.890745"
                                 y3="-1.849359"
                                 z3="-1.366824"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.840887"
                                 y3="-0.143831"
                                 z3="-1.14061"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.715103"
                                 y3="-2.542474"
                                 z3="0.11619"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.701856"
                                 y3="-0.216452"
                                 z3="-2.676345"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.060549"
                                 y3="-0.228806"
                                 z3="0.101849"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.17999"
                                 y3="2.415391"
                                 z3="-2.660225"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.292005"
                                 y3="2.778457"
                                 z3="0.115864"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.526899"
                                 y3="-2.20131"
                                 z3="-2.658338"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.0158"
                                 y3="0.002043"
                                 z3="-0.100226"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.020097"
                                 y3="0.000019"
                                 z3="2.45048"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.623436"
                                 y3="-1.362019"
                                 z3="2.539361"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.523548"
                                 y3="0.124304"
                                 z3="2.50317"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.840136"
                                 y3="1.234721"
                                 z3="2.572618"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0528,.1588,-1.32;1.1606,1.6863,-1.3874;-.7893,1.6562,-1.119;-1.0343,-1.512,-1.1137;.8907,-1.8494,-1.3668;1.8409,-.1438,-1.1406;-1.7151,-2.5425,.1162;2.7019,-.2165,-2.6763;3.0605,-.2288,.1018;-1.18,2.4154,-2.6602;-1.292,2.7785,.1159;-1.5269,-2.2013,-2.6583;.0158,.002,-.1002;-.0201,0,2.4505;.6234,-1.362,2.5394;-1.5235,.1243,2.5032;.8401,1.2347,2.5726;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48475756</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181262</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067799</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">0.00181262</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067799</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04269810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01240335</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.056367"
                                 y3="0.157787"
                                 z3="-1.320903"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.161974"
                                 y3="1.689051"
                                 z3="-1.390573"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.789275"
                                 y3="1.65481"
                                 z3="-1.128056"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.033256"
                                 y3="-1.512011"
                                 z3="-1.124021"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.893604"
                                 y3="-1.852957"
                                 z3="-1.369967"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.840658"
                                 y3="-0.144057"
                                 z3="-1.151666"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.719157"
                                 y3="-2.546701"
                                 z3="0.099916"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.692413"
                                 y3="-0.214581"
                                 z3="-2.692428"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.064687"
                                 y3="-0.230734"
                                 z3="0.087184"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.179119"
                                 y3="2.405237"
                                 z3="-2.673467"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.29079"
                                 y3="2.781859"
                                 z3="0.103667"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.518479"
                                 y3="-2.191983"
                                 z3="-2.674777"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.016698"
                                 y3="0.001173"
                                 z3="-0.118773"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.020297"
                                 y3="0.001004"
                                 z3="2.493178"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.619978"
                                 y3="-1.36261"
                                 z3="2.575991"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.522506"
                                 y3="0.12846"
                                 z3="2.535471"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.839234"
                                 y3="1.236254"
                                 z3="2.606123"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0564,.1578,-1.3209;1.162,1.6891,-1.3906;-.7893,1.6548,-1.1281;-1.0333,-1.512,-1.124;.8936,-1.853,-1.37;1.8407,-.1441,-1.1517;-1.7192,-2.5467,.0999;2.6924,-.2146,-2.6924;3.0647,-.2307,.0872;-1.1791,2.4052,-2.6735;-1.2908,2.7819,.1037;-1.5185,-2.192,-2.6748;.0167,.0012,-.1188;-.0203,.001,2.4932;.62,-1.3626,2.576;-1.5225,.1285,2.5355;.8392,1.2363,2.6061;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48494897</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049999</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">0.00131437</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049999</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00648183</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">0.00154452</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.055615"
                                 y3="0.158086"
                                 z3="-1.32275"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.162115"
                                 y3="1.688953"
                                 z3="-1.387398"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.78954"
                                 y3="1.655231"
                                 z3="-1.128258"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.034009"
                                 y3="-1.512324"
                                 z3="-1.124709"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.892947"
                                 y3="-1.852972"
                                 z3="-1.368606"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.840513"
                                 y3="-0.144343"
                                 z3="-1.150265"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.721678"
                                 y3="-2.546669"
                                 z3="0.098387"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.69149"
                                 y3="-0.21471"
                                 z3="-2.691127"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.064638"
                                 y3="-0.231879"
                                 z3="0.088182"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.177949"
                                 y3="2.405915"
                                 z3="-2.673521"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.293234"
                                 y3="2.781495"
                                 z3="0.103163"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.517588"
                                 y3="-2.191742"
                                 z3="-2.675815"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.015453"
                                 y3="0.000965"
                                 z3="-0.117269"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.018639"
                                 y3="0.00115"
                                 z3="2.492944"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.623068"
                                 y3="-1.361858"
                                 z3="2.575579"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.521179"
                                 y3="0.126618"
                                 z3="2.538721"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.839205"
                                 y3="1.238084"
                                 z3="2.599641"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0556,.1581,-1.3228;1.1621,1.689,-1.3874;-.7895,1.6552,-1.1283;-1.034,-1.5123,-1.1247;.8929,-1.853,-1.3686;1.8405,-.1443,-1.1503;-1.7217,-2.5467,.0984;2.6915,-.2147,-2.6911;3.0646,-.2319,.0882;-1.1779,2.4059,-2.6735;-1.2932,2.7815,.1032;-1.5176,-2.1917,-2.6758;.0155,.001,-.1173;-.0186,.0011,2.4929;.6231,-1.3619,2.5756;-1.5212,.1266,2.5387;.8392,1.2381,2.5996;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48495444</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069099</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">0.00029488</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">0.00069099</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029488</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02124067</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00471347</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.0541"
                                 y3="0.159527"
                                 z3="-1.328519"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.162683"
                                 y3="1.689072"
                                 z3="-1.379325"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.790168"
                                 y3="1.655945"
                                 z3="-1.127977"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.035747"
                                 y3="-1.512215"
                                 z3="-1.124948"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.890786"
                                 y3="-1.852981"
                                 z3="-1.364588"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.839037"
                                 y3="-0.144522"
                                 z3="-1.144402"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.726512"
                                 y3="-2.544762"
                                 z3="0.097887"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.690283"
                                 y3="-0.215167"
                                 z3="-2.684669"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.062526"
                                 y3="-0.233301"
                                 z3="0.094038"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.17353"
                                 y3="2.409136"
                                 z3="-2.672854"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.301095"
                                 y3="2.779025"
                                 z3="0.103025"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.516949"
                                 y3="-2.192763"
                                 z3="-2.675938"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.011507"
                                 y3="0.00086"
                                 z3="-0.112793"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.013918"
                                 y3="0.000803"
                                 z3="2.485484"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.631137"
                                 y3="-1.360761"
                                 z3="2.569551"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.516923"
                                 y3="0.121353"
                                 z3="2.544527"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.840979"
                                 y3="1.240752"
                                 z3="2.578401"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0541,.1595,-1.3285;1.1627,1.6891,-1.3793;-.7902,1.6559,-1.128;-1.0357,-1.5122,-1.1249;.8908,-1.853,-1.3646;1.839,-.1445,-1.1444;-1.7265,-2.5448,.0979;2.6903,-.2152,-2.6847;3.0625,-.2333,.094;-1.1735,2.4091,-2.6729;-1.3011,2.779,.103;-1.5169,-2.1928,-2.6759;.0115,.0009,-.1128;-.0139,.0008,2.4855;.6311,-1.3608,2.5696;-1.5169,.1214,2.5445;.841,1.2408,2.5784;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</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">-5.48492577</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125015</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035029</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">0.00125015</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035029</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01863317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00428887</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.053136"
                                 y3="0.160362"
                                 z3="-1.332867"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.162641"
                                 y3="1.689344"
                                 z3="-1.371771"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.791114"
                                 y3="1.656291"
                                 z3="-1.127084"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.03701"
                                 y3="-1.512279"
                                 z3="-1.124599"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.889124"
                                 y3="-1.852928"
                                 z3="-1.360019"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.837446"
                                 y3="-0.144272"
                                 z3="-1.138461"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.730784"
                                 y3="-2.543007"
                                 z3="0.0980"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.688807"
                                 y3="-0.21487"
                                 z3="-2.678467"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.060906"
                                 y3="-0.234256"
                                 z3="0.099673"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.16932"
                                 y3="2.411498"
                                 z3="-2.67213"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.308113"
                                 y3="2.777132"
                                 z3="0.103313"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.515933"
                                 y3="-2.194167"
                                 z3="-2.6756"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.00782"
                                 y3="0.000667"
                                 z3="-0.108567"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.009731"
                                 y3="0.000331"
                                 z3="2.476252"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.636952"
                                 y3="-1.360593"
                                 z3="2.561894"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.512599"
                                 y3="0.11898"
                                 z3="2.547565"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.844043"
                                 y3="1.241766"
                                 z3="2.559768"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0531,.1604,-1.3329;1.1626,1.6893,-1.3718;-.7911,1.6563,-1.1271;-1.037,-1.5123,-1.1246;.8891,-1.8529,-1.36;1.8374,-.1443,-1.1385;-1.7308,-2.543,.098;2.6888,-.2149,-2.6785;3.0609,-.2343,.0997;-1.1693,2.4115,-2.6721;-1.3081,2.7771,.1033;-1.5159,-2.1942,-2.6756;.0078,.0007,-.1086;-.0097,.0003,2.4763;.637,-1.3606,2.5619;-1.5126,.119,2.5476;.844,1.2418,2.5598;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48488802</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125345</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00038116</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">0.00125345</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00038116</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00669959</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">0.00172838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.053737"
                                 y3="0.16052"
                                 z3="-1.335149"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.162824"
                                 y3="1.690206"
                                 z3="-1.370316"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.791455"
                                 y3="1.656013"
                                 z3="-1.128679"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="-1.037041"
                                 y3="-1.512065"
                                 z3="-1.126194"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.889071"
                                 y3="-1.853613"
                                 z3="-1.358822"/>
                           <atom elementType="W"
                                 id="a6"
                                 x3="1.836403"
                                 y3="-0.143917"
                                 z3="-1.138174"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.731922"
                                 y3="-2.542431"
                                 z3="0.09621"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.686418"
                                 y3="-0.214316"
                                 z3="-2.679159"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.061042"
                                 y3="-0.233985"
                                 z3="0.098994"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.166638"
                                 y3="2.411003"
                                 z3="-2.674866"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.310939"
                                 y3="2.776735"
                                 z3="0.101024"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.514838"
                                 y3="-2.194003"
                                 z3="-2.677827"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.006411"
                                 y3="0.000645"
                                 z3="-0.110875"/>
                           <atom elementType="P"
                                 id="a14"
                                 x3="-0.008551"
                                 y3="-0.000051"
                                 z3="2.480008"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.637882"
                                 y3="-1.361046"
                                 z3="2.564868"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.511057"
                                 y3="0.119485"
                                 z3="2.554265"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.846126"
                                 y3="1.24082"
                                 z3="2.561594"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="O13PW3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">790.4859610000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0537,.1605,-1.3351;1.1628,1.6902,-1.3703;-.7915,1.656,-1.1287;-1.037,-1.5121,-1.1262;.8891,-1.8536,-1.3588;1.8364,-.1439,-1.1382;-1.7319,-2.5424,.0962;2.6864,-.2143,-2.6792;3.061,-.234,.099;-1.1666,2.411,-2.6749;-1.3109,2.7767,.101;-1.5148,-2.194,-2.6778;.0064,.0006,-.1109;-.0086,-.0001,2.48;.6379,-1.361,2.5649;-1.5111,.1195,2.5543;.8461,1.2408,2.5616;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.48491100</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041669</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">0.00014683</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">0.00041669</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014683</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00198548</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">0.00078248</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O W W O W O O O O O O O P O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="17">15.99491400 15.99491400 183.95093200 183.95093200 15.99491400 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 30.97376100 15.99491400 15.99491400 15.99491400</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">2760.62</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">191.90</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">3085.66</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.177358</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="45">13.724 22.748 30.310 30.662 63.920 65.435 66.015 112.671 113.297 134.636 135.100 164.108 164.336 171.449 193.874 206.441 207.017 227.231 260.080 289.217 290.991 326.121 326.223 329.138 348.835 438.671 439.312 458.279 472.398 473.846 512.591 588.941 621.021 621.492 657.397 659.119 865.395 865.440 870.179 923.468 923.612 941.363 952.325 1206.525 1207.112</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O W W O W O O O O O O O P O O O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="2295">-0.003 -0.038 -0.000 -0.024 0.020 0.029 -0.024 -0.018 0.016 0.021 -0.022 -0.015 0.027 0.014 -0.022 0.002 0.024 0.002 0.026 -0.028 -0.017 0.001 0.064 -0.000 0.003 0.000 -0.001 -0.031 -0.022 0.016 -0.035 -0.022 0.015 0.031 -0.025 -0.017 -0.002 -0.015 0.002 0.005 0.045 -0.007 -0.508 -0.197 0.028 0.050 0.613 -0.004 0.474 -0.276 -0.041 -0.017 0.001 -0.034 0.012 0.014 -0.060 0.008 -0.010 -0.050 0.010 0.008 -0.050 0.010 -0.015 -0.062 -0.006 0.001 -0.068 0.031 0.019 -0.026 -0.001 0.002 -0.069 -0.020 0.001 -0.050 -0.008 -0.005 -0.047 0.026 -0.023 -0.027 -0.007 0.004 -0.047 0.010 -0.001 -0.112 -0.034 0.003 0.555 -0.043 -0.002 0.477 -0.035 0.013 0.438 -0.025 -0.003 0.468 0.017 -0.020 -0.192 0.017 0.032 0.254 -0.009 -0.020 0.028 -0.039 -0.038 -0.137 -0.037 -0.007 -0.072 -0.042 -0.014 0.097 -0.067 0.008 -0.112 -0.046 0.112 0.090 -0.043 -0.156 0.086 0.155 0.045 0.020 -0.186 -0.095 0.022 -0.018 -0.088 -0.123 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                        id="a17"
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               <formula concise="O13PW3"/>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/O3P.10O.3W/c1-4(2)3;;;;;;;;;;;;;/rO10W3.O3P/c1-11(2)7-12(3,4)9-13(5,6,8-11)10(11)12;1-4(2)3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,14;1;2;5;7;8;9;10;11;12;13;3;4;6/E:(1,2,3);;;;;;;;;;;;;/CRV:1.1,2.1,3.1;;;;;;;;;;;;;/rA:17nOOWWOWO1O1O1O1O1O1O3PO1O1O1/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;s3s4s6;;s14;s14;s14;/rC:-2.0537,.1605,-1.3351;1.1628,1.6902,-1.3703;-.7915,1.656,-1.1287;-1.037,-1.5121,-1.1262;.8891,-1.8536,-1.3588;1.8364,-.1439,-1.1382;-1.7319,-2.5424,.0962;2.6864,-.2143,-2.6792;3.061,-.234,.099;-1.1666,2.411,-2.6749;-1.3109,2.7767,.101;-1.5148,-2.194,-2.6778;.0064,.0006,-.1109;-.0086,-.0001,2.48;.6379,-1.361,2.5649;-1.5111,.1195,2.5543;.8461,1.2408,2.5616;/R:/0/N:7,12,8,9,10,11,5,1,2,13,4,6,3;15,16,17,14/E:(1,2,3,4,5,6)(7,8,9)(11,12,13);(1,2,3)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,10.3;1.1,2.1,3.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-7.015 -7.014 -6.589 -6.586 -6.540 -6.534 -6.502 -6.361 -6.358 -5.315 -2.444 -2.257 -1.794 -1.790 -1.759 -1.163 -1.141 -0.971 -0.644 -0.634</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">0.00000000020016</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00019950808578</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00015058504838</scalar>
               </module>
               <module cmlx:templateRef="qtaim" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="atoms">
                     <array dataType="xsd:integer" dictRef="a:id" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 15</array>
                     <array dataType="xsd:double" dictRef="x:coords" size="51">-2.053737 0.160520 -1.335149 1.162824 1.690206 -1.370316 0.889071 -1.853613 -1.358822 -1.731922 -2.542431 0.096210 2.686418 -0.214316 -2.679159 3.061042 -0.233985 0.098994 -1.166638 2.411003 -2.674866 -1.310939 2.776735 0.101024 -1.514838 -2.194003 -2.677827 0.006411 0.000645 -0.110875 0.637882 -1.361046 2.564868 -1.511057 0.119485 2.554265 0.846126 1.240819 2.561594 -0.791455 1.656013 -1.128679 -1.037041 -1.512065 -1.126194 1.836403 -0.143917 -1.138174 -0.008551 -0.000051 2.480008</array>
                  </list>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.053737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.160520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.335149</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189718E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.162824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.690206</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.370316</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189703E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.889071</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.853613</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.358822</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3189710E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">4</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.731922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.542431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.096210</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193079E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">5</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.686418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.214316</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.679159</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192615E+03</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-3</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">6</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.061042</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.233985</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.098994</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193079E+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">-1.166638</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.411003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.674866</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192624E+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">-1.310939</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.776735</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.101024</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3193082E+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">-1.514838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.194003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.677827</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3192627E+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">0.006411</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.000645</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.110875</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190129E+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">0.637882</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.361046</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.564868</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190447E+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">-1.511057</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.119485</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.554265</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190449E+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">0.846126</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.240819</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.561594</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3190452E+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">-0.791455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.656013</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.128679</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">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">-1.037041</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.512065</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.126194</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.836403</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.143917</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.138174</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-3</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.008551</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.000051</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.480008</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2440083E+04</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">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.421725</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.866313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.834394</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4490572E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7188829E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1648913E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6081826E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3460020E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1786388E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4465969E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4290260E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2188468E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4093985E+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">0.4606251E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4746533E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1402821E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1178837E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2135278E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1255510E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2187986E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2180789E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5520767E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5738201E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.873488</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.067858</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.607323</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1003249E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4729627E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4587869E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1925729E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1133025E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3780998E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9452495E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4622054E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3947798E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7980535E-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">0.1252109E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1558968E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3068591E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3442946E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5344740E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3670626E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1023503E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1268522E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6441747E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3586335E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.001785</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.000354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.186649</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2379954E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1618213E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1024396E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8830397E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1249571E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6103014E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1525754E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1003269E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2223394E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3087149E-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">0.1582561E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1639368E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5680743E-03</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5056033E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1028465E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4044692E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1568458E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1353719E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4916097E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2578770E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.371669</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.784802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.602757</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1010735E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2015945E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8138293E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1753019E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5732719E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3802396E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9505989E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4690742E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3974523E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8120283E-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">0.1263429E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1576259E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3128298E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3477243E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5390129E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3697958E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1027784E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1275683E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6451131E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3597990E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.549148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.790458</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.838675</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4484490E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3674534E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2961779E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2173046E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8909670E-18</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1783885E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4459712E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4282234E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2186593E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4105288E+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">0.4598404E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4737097E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1386922E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1176709E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2131965E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1253567E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2190307E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2182875E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5519363E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5723246E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</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">+1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.958389</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.076553</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.825128</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4504224E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3719402E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6508126E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2445654E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2725651E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1791245E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4478113E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4307305E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2193603E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4073276E+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">0.4622609E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4767105E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1444960E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1183618E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2142717E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1259384E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2182593E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2175939E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5523912E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5770131E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,+1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.244162</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.660160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.249282</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1366843E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1088044E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5867694E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3990398E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8248085E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4928318E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1232080E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9008511E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5071219E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7970521E-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">0.1862744E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2493408E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6306643E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5200080E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7596648E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5182339E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1294653E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1703159E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6845230E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4002878E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</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">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.322358</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.043146</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.247807</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1375167E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9869419E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5211516E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8348031E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7455872E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4958078E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1239519E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9130638E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5092047E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8014558E-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">0.1878295E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2517070E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6387754E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5242347E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7649259E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5221460E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1300844E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1712987E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6853405E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4013903E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.487945</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.715916</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.601528</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1013833E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5080588E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2207436E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3965876E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2282855E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3807969E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9519923E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4714294E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3988995E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8194255E-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">0.1267577E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1583162E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3155847E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3491458E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5408921E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3705924E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1028378E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1277144E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6454998E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3603659E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.292514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.876599</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.966651</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2290748E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5841288E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2682587E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3739413E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3597383E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8762964E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2190741E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2901720E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6744106E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3778063E-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">0.3922926E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5655110E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1732185E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1035193E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1368716E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1044358E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1933613E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2661382E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7563247E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5401070E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.014207</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.679160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.242116</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1365380E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1979120E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1866590E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3520947E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5556875E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4921044E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1230261E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8982753E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5069656E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7952184E-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">0.1859674E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2489087E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6294131E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5192659E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7587404E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5173247E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1292895E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1700524E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6843789E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4001288E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.255969</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.556942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.511960</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2200389E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4570953E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4426870E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1129186E-11</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1462053E-12</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9992550E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2498138E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3245440E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5530562E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1554084E+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">0.3968109E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5438081E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1469972E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9811100E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1307019E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1184067E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2329973E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3240829E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7506474E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5081892E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.563704</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.618675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.229821</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1370511E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2594152E-09</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1311612E-09</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2223299E-09</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2573681E-10</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4939118E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1234779E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9057597E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5082777E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7976684E-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">0.1869204E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2503630E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6344250E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5218691E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7619821E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5197093E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1296701E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1706580E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6848837E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4007935E+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">2.290953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.181583</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.972773</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2288012E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1310421E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1534146E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2203980E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1282611E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8778275E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2194569E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2899990E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6718946E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3746492E-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">0.3920577E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5646586E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1726008E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1033545E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1366841E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1045708E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1935012E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2662060E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7561562E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5404144E+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">-1.449582</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.854718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.231055</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1372470E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1342573E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9284836E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9443401E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2205504E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4947263E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1236816E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9088019E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5086507E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7991570E-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">0.1873056E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2509296E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6362402E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5228643E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7632207E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5207454E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1298372E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1709157E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6850761E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4010757E+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">-0.992138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.059639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.966161</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2289487E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4603786E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1184491E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2094679E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3924812E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8769665E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2192416E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2900882E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6732770E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3768404E-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">0.3921784E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5651151E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1729367E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1034434E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1367852E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1044942E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1934256E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2661725E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7562470E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5402296E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.073624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.264677</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.463071</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2405675E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9144707E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2794230E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5987458E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6322048E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8559918E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2139980E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3050002E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7490979E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4394251E-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">0.4098410E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6056840E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1958430E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1105014E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1447835E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1035592E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1902882E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2641901E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7632179E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5442231E+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">1.466492</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.823135</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.253765</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1372953E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7284084E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2629868E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4018324E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5476746E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4950592E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1237648E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9098954E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5086069E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8002915E-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">0.1874226E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2510804E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6365778E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5231096E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7635260E-02</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5211512E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1299331E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1710553E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.6851235E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.4010920E+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">2.501526</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.192857</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.468531</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2405076E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1845745E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1295676E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1124318E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1309716E-14</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8557011E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2139253E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3048398E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7490413E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3957924E-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">0.4096816E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6054380E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1957564E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1104647E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1447421E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1035192E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1902705E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2641775E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7631829E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5440633E+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">-1.414439</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.071624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.464548</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2404397E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3365140E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2364645E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7811677E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2263272E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.8556124E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2139031E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3046351E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7487663E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.4664238E-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">0.4095411E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.6051791E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1956380E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1104231E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1446951E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1034971E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1902007E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2640490E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7631431E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5441469E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <module cmlx:templateRef="point">
                     <scalar dataType="xsd:integer" dictRef="a:id">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:rank">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:signature">-1</scalar>
                     <list cmlx:templateRef="coords">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.623330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.048858</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.507638</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2200418E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1042822E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.7657548E-17</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1052137E-16</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1034671E-15</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9995177E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2498794E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3246136E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5529230E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1554402E+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">0.3968597E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5438401E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1469803E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9811272E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1307038E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1184370E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2330355E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3241278E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7506492E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5082358E+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">0.341181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.507701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.510653</scalar>
                     </list>
                     <module cmlx:templateRef="functions">
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Rho</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2201042E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">|GRAD(Rho)|</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.9964173E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)x</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5964839E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)y</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7537626E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">GRAD(Rho)z</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2624813E-13</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Laplacian</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1000218E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">(-1/4)Del**2(Rho))</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.2500545E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Diamond</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.3249920E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Metallicity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.5527970E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ellipticity</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.1552250E+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">0.3970853E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Vb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5441161E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Hb(Abramov)</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1470308E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ex_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.9814981E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Ec_ueg</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1307463E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ex</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.1185310E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_ec</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.2332231E-01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Delta_et</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.3244114E+00</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Pxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">0.7506892E+01</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:string" dictRef="cc:parameter">Qxc</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:value">-0.5082302E+01</scalar>
                        </list>
                     </module>
                     <scalar dictRef="a:ranksignature">3,-1</scalar>
                  </module>
                  <list cmlx:templateRef="bondPaths">
                     <array dataType="xsd:integer" dictRef="a:bondPath" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="a:cp" size="19">32 30 24 35 33 34 21 28 37 27 26 25 31 36 19 20 29 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx1" size="19">1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 13 14 14 14</array>
                     <array dataType="xsd:integer" dictRef="x:atomInx2" size="19">3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="a:distance" size="19">1.967864 1.968470 1.969458 1.967640 1.761098 1.743000 2.100657 1.969943 1.743211 1.760935 2.099513 1.967024 1.761282 1.743111 2.103596 2.590926 1.509101 1.509082 1.508936</array>
                     <array dataType="xsd:double" dictRef="a:length" size="19">1.968276 1.968889 1.969881 1.968056 1.761160 1.743050 2.101270 1.970370 1.743261 1.760996 2.100124 1.967436 1.761343 1.743162 2.104209 2.590927 1.509128 1.509108 1.508962</array>
                     <array dataType="xsd:double" dictRef="a:steps" size="19">23 23 23 23 21 21 24 23 21 21 24 23 21 21 24 29 19 19 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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O W W O W O O O O O O O P O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.9663 -0.9674 2.2977 2.2968 -0.9669 2.2995 -0.8043 -0.8177 -0.8040 -0.8169 -0.8038 -0.8163 -1.1223 1.6076 -0.8721 -0.8719 -0.8717</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="17">1.9444 1.9444 2.1293 2.1295 1.9444 2.1287 1.9618 1.9565 1.9618 1.9565 1.9618 1.9566 1.9419 2.8429 1.9084 1.9085 1.9084</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="17">4.9874 4.9886 6.1420 6.1423 4.9881 6.1411 4.8075 4.8291 4.8071 4.8282 4.8068 4.8275 5.1391 7.8033 4.9240 4.9237 4.9236</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="17">0.0345 0.0344 3.4046 3.4049 0.0344 3.4042 0.0351 0.0322 0.0351 0.0322 0.0351 0.0322 0.0414 0.7461 0.0396 0.0397 0.0397</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="17">0.0000 0.0000 14.0265 14.0265 0.0000 14.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O W W O W O O O O O O O P O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="17">-0.962579 -0.963564 2.385349 2.385044 -0.963080 2.385771 -0.852719 -0.884391 -0.852444 -0.883964 -0.852198 -0.883562 -1.046202 1.862480 -0.958133 -0.958118 -0.957690</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="17">-0.818491 -0.818814 1.904913 1.904733 -0.818819 1.904859 -0.717577 -0.787227 -0.718016 -0.786828 -0.717167 -0.786281 -0.623124 1.545807 -0.889538 -0.889469 -0.888961</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="17">-0.838752 -0.844681 1.926031 1.924663 -0.842844 1.929563 -0.708133 -0.782367 -0.713068 -0.784483 -0.708933 -0.784963 -0.632140 0.994586 -0.711372 -0.714076 -0.709030</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.01193742 0.00668107 0.20593662</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">0.20639048</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.69619029 0.06246622 0.15521098 9.93291028 0.03543033 -19.62910057</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-120.1186</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">130.4510</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-8.9912</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-135.7907</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-14.8026</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-149.2520</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:18  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:19  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">Mar09-2024 22:41:21  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar09-2024 22:41:21  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">Mar09-2024 22:41:22  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.10764856</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.36656226</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.23833751</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.43526069</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.47346111</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.47852967</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.47988383</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48057360</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48205201</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48252442</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48265836</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48294510</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48314053</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48323988</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48333488</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48331839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48337314</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48333887</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48337333</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48348235</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48365421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48374835</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48279367</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48124235</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48362248</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48410601</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48434700</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48367082</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48413112</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48400397</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48429139</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48442705</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48445777</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48475756</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48494897</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48495444</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48492577</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48488802</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.48491100</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
