<?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">2019-11-09</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">Mar31-2021 14:29:28</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</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="Ta"
                        id="a1"
                        x3="-0.3173"
                        y3="5.9911"
                        z3="2.5236"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="-0.8656"
                        y3="3.3675"
                        z3="5.0810"/>
                  <atom elementType="O" id="a3" x3="0.4409" y3="2.0924" z3="4.8041"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.1694"
                        y3="4.7738"
                        z3="1.1470"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.3196"
                        y3="5.0825"
                        z3="4.2741"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.8792"
                        y3="6.9552"
                        z3="2.3194"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.0853"
                        y3="3.6275"
                        z3="6.8971"/>
                  <atom elementType="O" id="a8" x3="1.1226" y3="7.1480" z3="2.4691"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.4557"
                        y3="2.7763"
                        z3="4.3579"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.1613"
                        y3="2.0322"
                        z3="4.0589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
               </bondArray>
               <formula concise="HO7Ta2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">473.89159999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)6-9(4,5)7-10-9">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H2/rB:;s2;s1;s1s2;s1;s2;s1;s2;s2s3;/rC:-.3173,5.9911,2.5236;-.8656,3.3675,5.081;.4409,2.0924,4.8041;-.1694,4.7738,1.147;-.3196,5.0825,4.2741;-1.8792,6.9552,2.3194;-1.0853,3.6275,6.8971;1.1226,7.148,2.4691;-2.4557,2.7763,4.3579;-.1613,2.0322,4.0589;/R:/0/N:4,6,8,7,9,5,3,1,2,10/E:(1,2,3)(4,5)/CRV:1.1,2.1,3.1,4.1,5.1,8.4,10.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2650" startLine="2648">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2654" startLine="2652">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2663" startLine="2656">
                     <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="Ta" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Ta</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar31-2021 14:29:25</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">Tantalum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar31-2021 14:29:27</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="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar31-2021 14:29:24</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">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</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">-3.27214070</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19374113</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06095819</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19374113</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06095819</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04348931</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01935047</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="Ta"
                                 id="a1"
                                 x3="-0.323351"
                                 y3="5.993299"
                                 z3="2.530601"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.879289"
                                 y3="3.405974"
                                 z3="5.10141"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.461167"
                                 y3="2.080458"
                                 z3="4.786037"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.185342"
                                 y3="4.749375"
                                 z3="1.180051"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.333918"
                                 y3="5.098003"
                                 z3="4.298076"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.876857"
                                 y3="6.961713"
                                 z3="2.313576"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.102677"
                                 y3="3.635609"
                                 z3="6.890541"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.124761"
                                 y3="7.133907"
                                 z3="2.463418"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.412223"
                                 y3="2.788461"
                                 z3="4.344079"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.161986"
                                 y3="1.999683"
                                 z3="4.024252"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)6-9(4,5)7-10-9">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H2/rB:;s2;s1;s1s2;s1;s2;s1;s2;s2s3;/rC:-.3234,5.9933,2.5306;-.8793,3.406,5.1014;.4612,2.0805,4.786;-.1853,4.7494,1.1801;-.3339,5.098,4.2981;-1.8769,6.9617,2.3136;-1.1027,3.6356,6.8905;1.1248,7.1339,2.4634;-2.4122,2.7885,4.3441;-.162,1.9997,4.0243;/R:/0/N:4,6,8,7,9,5,3,1,2,10/E:(1,2,3)(4,5)/CRV:1.1,2.1,3.1,4.1,5.1,8.4,10.2</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">-3.28930149</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11170112</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03187669</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11170112</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03187669</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09135806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02979777</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="Ta"
                                 id="a1"
                                 x3="-0.332338"
                                 y3="6.002202"
                                 z3="2.538887"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.883965"
                                 y3="3.457547"
                                 z3="5.12733"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.475696"
                                 y3="2.061443"
                                 z3="4.75104"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.210036"
                                 y3="4.727615"
                                 z3="1.219414"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.348079"
                                 y3="5.123401"
                                 z3="4.331741"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.874602"
                                 y3="6.979022"
                                 z3="2.306802"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.144844"
                                 y3="3.657065"
                                 z3="6.893209"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.126228"
                                 y3="7.122742"
                                 z3="2.446828"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.357748"
                                 y3="2.807122"
                                 z3="4.327678"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.140027"
                                 y3="1.908325"
                                 z3="3.989112"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3323,6.0022,2.5389;-.884,3.4575,5.1273;.4757,2.0614,4.751;-.21,4.7276,1.2194;-.3481,5.1234,4.3317;-1.8746,6.979,2.3068;-1.1448,3.6571,6.8932;1.1262,7.1227,2.4468;-2.3577,2.8071,4.3277;-.14,1.9083,3.9891;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.30155971</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04475005</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01369597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04475005</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01369597</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11354404</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02495427</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="Ta"
                                 id="a1"
                                 x3="-0.336593"
                                 y3="6.016523"
                                 z3="2.539481"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.880884"
                                 y3="3.482647"
                                 z3="5.136296"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.47887"
                                 y3="2.039666"
                                 z3="4.730799"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.210905"
                                 y3="4.73422"
                                 z3="1.230084"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.355405"
                                 y3="5.14363"
                                 z3="4.3467"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.877206"
                                 y3="6.991285"
                                 z3="2.295807"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.16597"
                                 y3="3.683547"
                                 z3="6.904643"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.121058"
                                 y3="7.135915"
                                 z3="2.439541"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.350474"
                                 y3="2.82427"
                                 z3="4.332093"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.112206"
                                 y3="1.794781"
                                 z3="3.976597"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3366,6.0165,2.5395;-.8809,3.4826,5.1363;.4789,2.0397,4.7308;-.2109,4.7342,1.2301;-.3554,5.1436,4.3467;-1.8772,6.9913,2.2958;-1.166,3.6835,6.9046;1.1211,7.1359,2.4395;-2.3505,2.8243,4.3321;-.1122,1.7948,3.9766;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.30691232</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03006583</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01097657</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03006583</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01097657</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15885725</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03414177</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="Ta"
                                 id="a1"
                                 x3="-0.340275"
                                 y3="6.036434"
                                 z3="2.536445"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.879701"
                                 y3="3.495552"
                                 z3="5.132737"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.470304"
                                 y3="2.013419"
                                 z3="4.719739"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.197024"
                                 y3="4.759064"
                                 z3="1.225627"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.364981"
                                 y3="5.163043"
                                 z3="4.352126"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.884762"
                                 y3="7.001373"
                                 z3="2.28072"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.164987"
                                 y3="3.714982"
                                 z3="6.907013"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.109085"
                                 y3="7.166325"
                                 z3="2.443047"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.372851"
                                 y3="2.860369"
                                 z3="4.349918"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.064524"
                                 y3="1.635924"
                                 z3="3.984671"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3403,6.0364,2.5364;-.8797,3.4956,5.1327;.4703,2.0134,4.7197;-.197,4.7591,1.2256;-.365,5.163,4.3521;-1.8848,7.0014,2.2807;-1.165,3.715,6.907;1.1091,7.1663,2.443;-2.3729,2.8604,4.3499;-.0645,1.6359,3.9847;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.31100849</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03007197</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01048433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03007197</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01048433</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18861712</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04477651</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="Ta"
                                 id="a1"
                                 x3="-0.344816"
                                 y3="6.059589"
                                 z3="2.530719"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.887584"
                                 y3="3.495211"
                                 z3="5.11048"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.448241"
                                 y3="1.991343"
                                 z3="4.722896"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.183052"
                                 y3="4.796719"
                                 z3="1.208085"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.379558"
                                 y3="5.17914"
                                 z3="4.34486"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.893429"
                                 y3="7.016742"
                                 z3="2.268308"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.139719"
                                 y3="3.736841"
                                 z3="6.891938"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.096667"
                                 y3="7.201286"
                                 z3="2.456154"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.428638"
                                 y3="2.922306"
                                 z3="4.374047"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.022174"
                                 y3="1.447307"
                                 z3="4.024555"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3448,6.0596,2.5307;-.8876,3.4952,5.1105;.4482,1.9913,4.7229;-.1831,4.7967,1.2081;-.3796,5.1791,4.3449;-1.8934,7.0167,2.2683;-1.1397,3.7368,6.8919;1.0967,7.2013,2.4562;-2.4286,2.9223,4.374;.0222,1.4473,4.0246;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.31423200</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02657989</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00891062</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02657989</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00891062</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09913481</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03354461</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="Ta"
                                 id="a1"
                                 x3="-0.347659"
                                 y3="6.069464"
                                 z3="2.527157"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.908645"
                                 y3="3.484499"
                                 z3="5.081343"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.42418"
                                 y3="2.002219"
                                 z3="4.73283"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.181592"
                                 y3="4.815966"
                                 z3="1.193948"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.395249"
                                 y3="5.183094"
                                 z3="4.329855"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.89371"
                                 y3="7.032038"
                                 z3="2.264708"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.10179"
                                 y3="3.72323"
                                 z3="6.868509"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.096647"
                                 y3="7.210096"
                                 z3="2.471091"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.494225"
                                 y3="2.977706"
                                 z3="4.394184"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.11233"
                                 y3="1.348172"
                                 z3="4.068416"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3477,6.0695,2.5272;-.9086,3.4845,5.0813;.4242,2.0022,4.7328;-.1816,4.816,1.1939;-.3952,5.1831,4.3299;-1.8937,7.032,2.2647;-1.1018,3.7232,6.8685;1.0966,7.2101,2.4711;-2.4942,2.9777,4.3942;.1123,1.3482,4.0684;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.31606002</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01691637</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00554686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01691637</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00554686</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05462942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01981710</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="Ta"
                                 id="a1"
                                 x3="-0.34714"
                                 y3="6.064462"
                                 z3="2.528356"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.93166"
                                 y3="3.475822"
                                 z3="5.064112"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.413528"
                                 y3="2.043558"
                                 z3="4.740613"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.196931"
                                 y3="4.805949"
                                 z3="1.195754"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.404886"
                                 y3="5.178767"
                                 z3="4.320025"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.882973"
                                 y3="7.04533"
                                 z3="2.268995"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.081237"
                                 y3="3.688573"
                                 z3="6.854528"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.111944"
                                 y3="7.187808"
                                 z3="2.475064"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.53732"
                                 y3="2.991981"
                                 z3="4.404204"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.166959"
                                 y3="1.364233"
                                 z3="4.08039"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3471,6.0645,2.5284;-.9317,3.4758,5.0641;.4135,2.0436,4.7406;-.1969,4.8059,1.1958;-.4049,5.1788,4.32;-1.883,7.0453,2.269;-1.0812,3.6886,6.8545;1.1119,7.1878,2.4751;-2.5373,2.992,4.4042;.167,1.3642,4.0804;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.31689101</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00551783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185858</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00551783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185858</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03921847</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01303433</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="Ta"
                                 id="a1"
                                 x3="-0.346565"
                                 y3="6.059342"
                                 z3="2.530603"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.938523"
                                 y3="3.477719"
                                 z3="5.066913"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.417813"
                                 y3="2.066192"
                                 z3="4.742174"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.218416"
                                 y3="4.792681"
                                 z3="1.203667"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.406186"
                                 y3="5.176691"
                                 z3="4.322786"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.871834"
                                 y3="7.057963"
                                 z3="2.275253"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.093826"
                                 y3="3.67571"
                                 z3="6.859343"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.126382"
                                 y3="7.164131"
                                 z3="2.465261"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.536086"
                                 y3="2.972603"
                                 z3="4.398517"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.177525"
                                 y3="1.403452"
                                 z3="4.067525"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3466,6.0593,2.5306;-.9385,3.4777,5.0669;.4178,2.0662,4.7422;-.2184,4.7927,1.2037;-.4062,5.1767,4.3228;-1.8718,7.058,2.2753;-1.0938,3.6757,6.8593;1.1264,7.1641,2.4653;-2.5361,2.9726,4.3985;.1775,1.4035,4.0675;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.31696625</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209688</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062041</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">0.00209688</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062041</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03403128</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01474100</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="Ta"
                                 id="a1"
                                 x3="-0.348717"
                                 y3="6.055682"
                                 z3="2.53288"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.94736"
                                 y3="3.478742"
                                 z3="5.069027"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.42162"
                                 y3="2.087093"
                                 z3="4.746455"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.252447"
                                 y3="4.782155"
                                 z3="1.210449"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.411952"
                                 y3="5.17601"
                                 z3="4.32711"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.85746"
                                 y3="7.08092"
                                 z3="2.283822"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.110517"
                                 y3="3.667649"
                                 z3="6.862723"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.144099"
                                 y3="7.132481"
                                 z3="2.45455"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.534332"
                                 y3="2.957235"
                                 z3="4.386495"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.207351"
                                 y3="1.428518"
                                 z3="4.05853"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3487,6.0557,2.5329;-.9474,3.4787,5.069;.4216,2.0871,4.7465;-.2524,4.7822,1.2104;-.412,5.176,4.3271;-1.8575,7.0809,2.2838;-1.1105,3.6676,6.8627;1.1441,7.1325,2.4545;-2.5343,2.9572,4.3865;.2074,1.4285,4.0585;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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">-3.31696938</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00186930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050406</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">0.00186930</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050406</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01012443</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00435654</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="Ta"
                                 id="a1"
                                 x3="-0.34957"
                                 y3="6.054478"
                                 z3="2.533431"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.949164"
                                 y3="3.479056"
                                 z3="5.070675"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.42314"
                                 y3="2.09021"
                                 z3="4.74766"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.262572"
                                 y3="4.779454"
                                 z3="1.212032"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.414057"
                                 y3="5.176335"
                                 z3="4.329126"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.853307"
                                 y3="7.087563"
                                 z3="2.286365"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.117381"
                                 y3="3.667132"
                                 z3="6.86423"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.148892"
                                 y3="7.123018"
                                 z3="2.451181"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.532763"
                                 y3="2.953866"
                                 z3="4.383095"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.217068"
                                 y3="1.435372"
                                 z3="4.054247"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3496,6.0545,2.5334;-.9492,3.4791,5.0707;.4231,2.0902,4.7477;-.2626,4.7795,1.212;-.4141,5.1763,4.3291;-1.8533,7.0876,2.2864;-1.1174,3.6671,6.8642;1.1489,7.123,2.4512;-2.5328,2.9539,4.3831;.2171,1.4354,4.0542;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.31696094</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039195</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">0.00116059</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039195</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02703097</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01103215</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="Ta"
                                 id="a1"
                                 x3="-0.352121"
                                 y3="6.050949"
                                 z3="2.534538"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.953568"
                                 y3="3.478448"
                                 z3="5.073889"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.42715"
                                 y3="2.096618"
                                 z3="4.752526"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.287927"
                                 y3="4.77335"
                                 z3="1.214716"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.420947"
                                 y3="5.177274"
                                 z3="4.333499"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.842618"
                                 y3="7.104298"
                                 z3="2.292384"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.133649"
                                 y3="3.666446"
                                 z3="6.866471"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.160849"
                                 y3="7.098159"
                                 z3="2.444823"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.530984"
                                 y3="2.947816"
                                 z3="4.376564"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.244099"
                                 y3="1.453126"
                                 z3="4.042632"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3521,6.0509,2.5345;-.9536,3.4784,5.0739;.4271,2.0966,4.7525;-.2879,4.7733,1.2147;-.4209,5.1773,4.3335;-1.8426,7.1043,2.2924;-1.1336,3.6664,6.8665;1.1608,7.0982,2.4448;-2.531,2.9478,4.3766;.2441,1.4531,4.0426;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.31696053</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122272</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043860</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">0.00122272</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043860</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01801629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00733531</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="Ta"
                                 id="a1"
                                 x3="-0.353452"
                                 y3="6.047306"
                                 z3="2.535688"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.956535"
                                 y3="3.477478"
                                 z3="5.076307"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.428725"
                                 y3="2.099182"
                                 z3="4.75601"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.301115"
                                 y3="4.767648"
                                 z3="1.217329"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.427172"
                                 y3="5.178367"
                                 z3="4.336987"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.8358"
                                 y3="7.112416"
                                 z3="2.294401"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.142237"
                                 y3="3.665995"
                                 z3="6.868003"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.167853"
                                 y3="7.081896"
                                 z3="2.442259"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.532097"
                                 y3="2.946221"
                                 z3="4.375439"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.262115"
                                 y3="1.469974"
                                 z3="4.029619"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3535,6.0473,2.5357;-.9565,3.4775,5.0763;.4287,2.0992,4.756;-.3011,4.7676,1.2173;-.4272,5.1784,4.337;-1.8358,7.1124,2.2944;-1.1422,3.666,6.868;1.1679,7.0819,2.4423;-2.5321,2.9462,4.3754;.2621,1.47,4.0296;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.31696154</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161104</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047044</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">0.00161104</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047044</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02967525</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00985426</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="Ta"
                                 id="a1"
                                 x3="-0.354073"
                                 y3="6.040928"
                                 z3="2.537882"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.960704"
                                 y3="3.476294"
                                 z3="5.079792"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.427624"
                                 y3="2.100929"
                                 z3="4.758731"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.309517"
                                 y3="4.756618"
                                 z3="1.223522"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.437737"
                                 y3="5.180742"
                                 z3="4.342347"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.828203"
                                 y3="7.116346"
                                 z3="2.291274"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.146557"
                                 y3="3.664304"
                                 z3="6.870896"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.174929"
                                 y3="7.06385"
                                 z3="2.44294"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.537491"
                                 y3="2.946824"
                                 z3="4.380156"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.282013"
                                 y3="1.499649"
                                 z3="4.004503"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3541,6.0409,2.5379;-.9607,3.4763,5.0798;.4276,2.1009,4.7587;-.3095,4.7566,1.2235;-.4377,5.1807,4.3423;-1.8282,7.1163,2.2913;-1.1466,3.6643,6.8709;1.1749,7.0639,2.4429;-2.5375,2.9468,4.3802;.282,1.4996,4.0045;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.31696524</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138525</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046720</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">0.00138525</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046720</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02154109</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00709995</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="Ta"
                                 id="a1"
                                 x3="-0.353185"
                                 y3="6.036646"
                                 z3="2.539582"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.963098"
                                 y3="3.476413"
                                 z3="5.081777"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.423092"
                                 y3="2.099417"
                                 z3="4.758187"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.304123"
                                 y3="4.747094"
                                 z3="1.230293"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.445487"
                                 y3="5.183347"
                                 z3="4.345886"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.826307"
                                 y3="7.111183"
                                 z3="2.283334"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.140772"
                                 y3="3.6618"
                                 z3="6.873473"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.17627"
                                 y3="7.059223"
                                 z3="2.447203"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.543866"
                                 y3="2.950171"
                                 z3="4.388232"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.287761"
                                 y3="1.52119"
                                 z3="3.984076"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3532,6.0366,2.5396;-.9631,3.4764,5.0818;.4231,2.0994,4.7582;-.3041,4.7471,1.2303;-.4455,5.1833,4.3459;-1.8263,7.1112,2.2833;-1.1408,3.6618,6.8735;1.1763,7.0592,2.4472;-2.5439,2.9502,4.3882;.2878,1.5212,3.9841;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.31696734</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00163280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043717</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">0.00163280</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043717</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03454431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01359818</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="Ta"
                                 id="a1"
                                 x3="-0.349869"
                                 y3="6.034664"
                                 z3="2.540874"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.963755"
                                 y3="3.479878"
                                 z3="5.083462"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.411008"
                                 y3="2.094002"
                                 z3="4.748213"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.269579"
                                 y3="4.736429"
                                 z3="1.241654"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.451313"
                                 y3="5.188194"
                                 z3="4.348876"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.833939"
                                 y3="7.08798"
                                 z3="2.261611"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.115669"
                                 y3="3.655914"
                                 z3="6.878211"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.167307"
                                 y3="7.07671"
                                 z3="2.459212"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.554669"
                                 y3="2.960467"
                                 z3="4.407232"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.270762"
                                 y3="1.532245"
                                 z3="3.962695"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3499,6.0347,2.5409;-.9638,3.4799,5.0835;.411,2.094,4.7482;-.2696,4.7364,1.2417;-.4513,5.1882,4.3489;-1.8339,7.088,2.2616;-1.1157,3.6559,6.8782;1.1673,7.0767,2.4592;-2.5547,2.9605,4.4072;.2708,1.5322,3.9627;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.31698692</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053122</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">0.00017171</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">0.00053122</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017171</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01904723</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00738683</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="Ta"
                                 id="a1"
                                 x3="-0.348906"
                                 y3="6.031457"
                                 z3="2.542519"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.96628"
                                 y3="3.482034"
                                 z3="5.086872"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.405712"
                                 y3="2.096032"
                                 z3="4.740812"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.259618"
                                 y3="4.725895"
                                 z3="1.251388"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.458545"
                                 y3="5.192343"
                                 z3="4.353869"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.83311"
                                 y3="7.080798"
                                 z3="2.249103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.107787"
                                 y3="3.650576"
                                 z3="6.88319"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.167221"
                                 y3="7.075185"
                                 z3="2.463704"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.560401"
                                 y3="2.963604"
                                 z3="4.416936"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.271999"
                                 y3="1.54856"
                                 z3="3.943648"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                        </bondArray>
                        <formula concise="HO7Ta2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.89159999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3489,6.0315,2.5425;-.9663,3.482,5.0869;.4057,2.096,4.7408;-.2596,4.7259,1.2514;-.4585,5.1923,4.3539;-1.8331,7.0808,2.2491;-1.1078,3.6506,6.8832;1.1672,7.0752,2.4637;-2.5604,2.9636,4.4169;.272,1.5486,3.9436;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.31690361</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075739</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">0.00021815</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">0.00075739</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021815</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00330446</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">0.00155075</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="10">Ta Ta O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="10">180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">380.95</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">114.01</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">524.04</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">0.772659</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="24">21.238 26.049 34.024 131.029 144.029 149.994 195.413 209.739 244.654 245.272 255.542 274.076 276.560 286.343 402.134 567.245 668.437 704.798 726.082 731.306 782.734 834.614 865.453 3687.071</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="10">Ta Ta O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="720">-0.014 -0.042 0.055 -0.000 0.055 -0.043 0.098 0.234 -0.364 0.008 -0.267 0.282 -0.249 0.224 0.164 0.086 0.015 -0.245 0.150 -0.212 -0.007 0.070 -0.166 0.031 -0.016 0.001 0.035 0.088 0.355 -0.447 0.019 -0.011 0.002 -0.010 0.012 0.002 -0.239 -0.156 -0.230 0.371 -0.005 0.019 0.113 -0.025 0.002 -0.195 -0.341 -0.088 0.230 -0.044 0.026 -0.205 0.321 0.075 -0.157 0.249 0.169 -0.401 -0.092 -0.246 -0.014 -0.066 0.079 0.038 0.072 -0.071 -0.050 -0.061 0.103 -0.158 -0.192 0.195 0.392 0.077 0.172 -0.152 -0.209 0.265 -0.317 -0.050 -0.088 -0.104 0.038 -0.298 0.114 0.326 -0.447 0.046 0.010 0.039 -0.048 0.060 0.019 0.060 -0.029 -0.037 -0.224 -0.408 0.281 0.036 -0.185 0.280 -0.067 0.048 0.009 0.059 0.119 -0.373 0.010 0.127 -0.065 0.052 -0.086 0.024 0.006 0.074 0.027 -0.248 -0.461 0.322 -0.085 -0.098 -0.008 0.072 0.057 0.004 -0.073 -0.079 -0.072 0.129 0.221 -0.334 -0.002 0.021 0.011 0.091 0.157 -0.030 -0.091 0.029 0.002 0.026 -0.238 0.690 0.077 0.344 -0.215 -0.087 0.043 -0.154 -0.004 0.052 -0.064 0.018 -0.020 0.125 -0.134 -0.101 -0.137 0.011 0.050 -0.046 0.013 0.004 0.036 0.058 0.081 -0.252 -0.241 -0.563 0.170 -0.007 0.036 -0.208 0.139 0.114 -0.229 -0.059 0.334 -0.449 -0.005 0.002 -0.004 -0.015 -0.014 -0.014 0.109 0.049 0.222 0.010 0.008 -0.007 0.035 -0.023 0.000 0.011 0.016 -0.035 0.123 -0.132 -0.002 -0.001 -0.006 0.005 -0.113 0.188 0.032 0.759 0.488 -0.188 -0.028 0.032 0.021 -0.003 -0.104 0.043 0.301 0.274 -0.341 0.043 -0.022 0.106 0.261 -0.245 -0.058 0.047 0.071 -0.297 -0.199 0.429 -0.006 0.024 -0.061 -0.092 -0.121 0.384 -0.048 -0.060 -0.231 0.068 -0.040 0.046 -0.042 -0.048 0.040 0.009 -0.055 0.092 -0.009 0.104 -0.228 0.248 0.623 -0.224 -0.155 -0.102 0.032 0.019 0.196 -0.145 0.055 0.141 -0.202 0.299 0.092 -0.316 -0.085 -0.108 0.189 -0.067 -0.008 -0.013 0.019 -0.008 0.010 -0.013 0.043 0.060 0.047 0.022 0.086 -0.076 0.094 0.018 0.054 0.051 0.035 -0.104 0.048 -0.100 0.003 -0.030 0.001 -0.060 -0.014 -0.021 0.030 -0.405 -0.637 0.603 0.009 0.020 -0.041 0.012 -0.009 -0.000 0.086 0.054 0.014 -0.031 -0.124 0.093 -0.083 0.026 -0.038 -0.070 -0.037 0.145 -0.107 -0.127 0.004 0.042 0.000 0.129 -0.056 0.133 0.086 -0.332 -0.646 0.569 -0.001 0.058 0.033 0.004 0.005 -0.003 -0.000 -0.008 0.018 0.041 0.284 -0.130 -0.096 0.019 -0.003 -0.399 -0.506 -0.105 0.009 -0.016 -0.000 0.412 -0.513 -0.120 0.001 0.032 -0.011 -0.025 -0.075 0.068 0.064 0.004 0.009 -0.004 0.004 0.002 -0.007 0.007 0.001 -0.742 0.016 -0.054 0.091 -0.033 -0.009 -0.031 -0.302 -0.388 0.029 -0.003 0.007 -0.036 0.244 0.353 0.015 -0.023 -0.028 0.003 0.039 -0.023 -0.008 -0.007 0.010 0.034 0.022 -0.032 -0.003 -0.044 -0.036 0.012 0.046 -0.044 0.195 0.020 0.025 0.012 0.008 -0.062 -0.411 -0.091 -0.083 -0.001 -0.030 0.012 -0.116 -0.113 0.455 0.373 0.446 -0.436 0.002 0.033 -0.092 -0.029 -0.081 0.022 0.028 -0.041 -0.014 0.008 -0.009 -0.056 0.250 0.531 0.733 -0.040 -0.016 0.064 0.061 0.171 -0.031 0.023 -0.044 0.116 -0.038 -0.053 -0.017 0.132 0.072 -0.111 0.000 0.003 -0.004 -0.056 0.062 0.014 0.621 -0.583 -0.113 0.000 0.010 0.015 -0.006 -0.091 0.052 0.017 -0.013 0.004 0.030 -0.022 -0.036 -0.016 -0.011 0.001 0.011 -0.012 -0.012 -0.362 -0.084 -0.319 -0.000 -0.000 0.001 0.004 -0.007 -0.000 0.025 0.033 0.057 0.000 -0.005 -0.007 0.001 0.017 -0.012 -0.003 0.002 -0.001 0.002 -0.006 -0.035 0.002 0.002 -0.000 -0.023 0.009 -0.001 -0.837 0.518 -0.153 0.001 0.022 -0.045 0.040 0.039 -0.036 -0.071 0.073 0.043 -0.011 0.114 0.149 -0.165 -0.617 0.520 0.156 -0.118 0.045 -0.034 0.009 0.182 -0.140 -0.100 0.015 -0.188 -0.068 -0.044 -0.299 0.177 0.009 -0.107 -0.017 -0.014 -0.000 -0.001 0.001 0.001 -0.000 0.000 0.037 0.088 0.089 0.026 0.012 0.002 0.509 -0.326 0.106 0.001 -0.000 -0.011 0.643 0.424 -0.036 0.001 -0.001 0.002 -0.005 0.005 -0.003 0.021 -0.097 -0.044 0.001 0.001 0.001 0.002 -0.001 0.004 -0.045 0.557 0.552 -0.006 0.007 0.027 -0.410 0.325 -0.069 0.001 -0.002 -0.019 0.221 0.198 0.002 -0.011 -0.004 -0.002 -0.043 0.037 -0.015 0.000 0.002 0.001 0.044 0.024 0.081 -0.034 0.006 -0.044 -0.001 -0.014 -0.009 -0.016 -0.028 -0.012 0.002 -0.002 0.000 0.038 -0.065 -0.638 -0.005 -0.003 -0.000 -0.504 -0.167 -0.234 0.338 -0.324 0.134 0.002 0.013 -0.034 -0.019 -0.016 0.016 -0.011 0.015 -0.001 -0.027 0.384 0.394 0.046 0.190 -0.198 0.424 -0.304 0.094 0.021 -0.014 -0.176 -0.424 -0.296 0.032 0.167 0.058 0.059 0.019 0.000 0.007 -0.001 -0.004 0.005 0.047 -0.001 -0.021 0.075 -0.076 -0.013 -0.004 0.074 0.066 0.070 0.292 -0.233 0.073 -0.051 0.013 -0.063 0.052 0.593 -0.069 -0.048 0.005 -0.602 -0.189 -0.238 -0.030 -0.024 -0.047 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.007 -0.036 -0.051 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.123 0.569 0.811</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="24"
                            units="nonsi:cm-1">21.237772 26.048901 34.024117 131.028996 144.028876 149.993708 195.412500 209.739481 244.654395 245.271786 255.542337 274.076045 276.560298 286.343378 402.134263 567.245146 668.436801 704.797662 726.082411 731.305879 782.733504 834.613637 865.453137 3687.070813</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="24"
                            units="nonsi2:1e-40.esu2.cm2">3021.480291 179.821726 1021.319888 11.829311 221.239173 570.471733 513.041837 1301.127991 1469.980161 2237.452327 458.979071 254.257349 182.877113 514.632046 451.912599 2606.332901 499.020430 7381.979257 3334.390260 3125.204854 3013.840133 101.804165 325.758300 157.295352</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="24"
                            units="nonsi2:km.mole-1">16.084471 1.174112 8.710172 0.388512 7.987110 21.447923 25.129462 68.403493 90.145192 137.555973 29.399085 17.467175 12.677314 36.937036 45.551596 370.577242 83.609716 1304.113365 606.848685 572.869400 591.305891 21.297523 70.667075 145.370217</array>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">1048.7615 6888.8205 6952.6360</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">44.362</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">32.285</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">43.846</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">120.493</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">23.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">25.674</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">33.445</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">39.406</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="-0.348906"
                        y3="6.031457"
                        z3="2.542519"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="-0.96628"
                        y3="3.482034"
                        z3="5.086872"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.405712"
                        y3="2.096032"
                        z3="4.740812"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.259618"
                        y3="4.725895"
                        z3="1.251388"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.458545"
                        y3="5.192343"
                        z3="4.353869"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.83311"
                        y3="7.080798"
                        z3="2.249103"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.107787"
                        y3="3.650576"
                        z3="6.88319"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.167221"
                        y3="7.075185"
                        z3="2.463704"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.560401"
                        y3="2.963604"
                        z3="4.416936"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.271999"
                        y3="1.54856"
                        z3="3.943648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
               </bondArray>
               <formula concise="HO7Ta2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">473.89159999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.6O.2Ta/h1H2;;;;;;;;/q;;;;;;;;+1/p-1/rHO7Ta2/c1-8(2,3)7-9(4,5)6/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nTaTaOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.3489,6.0315,2.5425;-.9663,3.482,5.0869;.4057,2.096,4.7408;-.2596,4.7259,1.2514;-.4585,5.1923,4.3539;-1.8331,7.0808,2.2491;-1.1078,3.6506,6.8832;1.1672,7.0752,2.4637;-2.5604,2.9636,4.4169;.272,1.5486,3.9436;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1,8.4,9.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.456 -6.400 -6.155 -5.865 -5.777 -5.613 -5.395 -4.994 -4.989 -4.675 -0.674 0.021 0.170 0.294 0.799 0.958 1.207 1.348 1.659 1.920</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">0.00000000010018</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00005863073804</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007421138525</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Ta Ta O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">1.8470 2.0435 -0.8858 -1.0710 -1.1023 -1.0737 -0.9992 -1.0702 -1.0022 0.3141</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="10">2.1377 2.1296 1.8769 1.9313 1.9252 1.9300 1.9403 1.9304 1.9396 0.5816</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="10">6.2380 6.1590 4.9802 5.1171 5.1515 5.1214 5.0335 5.1176 5.0366 0.1043</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="10">2.7482 2.6387 0.0287 0.0226 0.0256 0.0223 0.0254 0.0222 0.0260 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="10">14.0290 14.0292 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="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="10">Ta Ta O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="10">2.133243 2.207000 -0.666288 -1.159810 -1.103467 -1.169753 -1.077108 -1.171286 -1.072113 0.079581</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="10">1.790452 1.818213 -0.865969 -1.081408 -0.880209 -1.095413 -0.987247 -1.100104 -0.989673 0.391357</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="10">2.873878 2.112307 -0.913481 -1.358627 -1.238200 -1.363447 -1.053419 -1.368426 -1.066989 0.376402</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.57321815 -76.06787742 -49.41109726</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">91.44242935</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">221.66952221 51.44679751 56.07791966 -228.63243482 -252.75780122 6.96291261</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-51.1436</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">78.9831</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-16.5341</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-84.1082</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-17.4546</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-90.2575</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:29:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:29:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:29:24  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:29:25  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tantalum (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:29:26  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:29:27  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">Mar31-2021 14:29:28  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.27214070</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.28930149</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.30155971</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.30691232</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31100849</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31423200</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31606002</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31689101</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31696625</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31696938</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31696094</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31696053</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31696154</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31696524</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31696734</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31698692</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.31690361</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
