<?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 14:38:17</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="7.1536"
                        y3="4.7061"
                        z3="11.2661"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="3.8175"
                        y3="5.9781"
                        z3="12.3846"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="0.3126"
                        y3="4.8505"
                        z3="11.7360"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.8697"
                        y3="7.7719"
                        z3="12.6780"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.9092"
                        y3="5.1419"
                        z3="13.9904"/>
                  <atom elementType="O"
                        id="a6"
                        x3="8.2346"
                        y3="5.6108"
                        z3="12.4503"/>
                  <atom elementType="O"
                        id="a7"
                        x3="7.1063"
                        y3="2.9246"
                        z3="11.7303"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.1668"
                        y3="5.5325"
                        z3="11.4796"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.5528"
                        y3="5.8097"
                        z3="13.0476"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.3419"
                        y3="3.0709"
                        z3="12.2082"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.5994"
                        y3="5.0385"
                        z3="10.1454"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.3166"
                        y3="5.4765"
                        z3="11.2694"/>
                  <atom elementType="O"
                        id="a13"
                        x3="7.8477"
                        y3="4.8686"
                        z3="9.5664"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.7366"
                        y3="3.0505"
                        z3="13.0654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <formula concise="HO10Ta3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">702.8377000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1536,4.7061,11.2661;3.8175,5.9781,12.3846;.3126,4.8505,11.736;3.8697,7.7719,12.678;3.9092,5.1419,13.9904;8.2346,5.6108,12.4503;7.1063,2.9246,11.7303;2.1668,5.5325,11.4796;-.5528,5.8097,13.0476;.3419,3.0709,12.2082;-.5994,5.0385,10.1454;5.3166,5.4765,11.2694;7.8477,4.8686,9.5664;.7366,3.0505,13.0654;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2654" startLine="2652">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2658" startLine="2656">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2667" startLine="2660">
                     <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 14:38:14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">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 14:38:16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">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 14:38:13</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">-4.70971734</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17903420</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03843226</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17903420</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03843226</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13333542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03202812</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="7.146426"
                                 y3="4.702405"
                                 z3="11.269524"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.821644"
                                 y3="6.014105"
                                 z3="12.368151"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.33057"
                                 y3="4.894817"
                                 z3="11.717343"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.880937"
                                 y3="7.802936"
                                 z3="12.667465"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.890352"
                                 y3="5.171602"
                                 z3="13.968952"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.227065"
                                 y3="5.577209"
                                 z3="12.475616"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.065492"
                                 y3="2.917317"
                                 z3="11.713421"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.162278"
                                 y3="5.574864"
                                 z3="11.456667"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.505959"
                                 y3="5.814897"
                                 z3="13.037598"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.366429"
                                 y3="3.027763"
                                 z3="12.201612"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.603285"
                                 y3="5.04177"
                                 z3="10.170399"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.320116"
                                 y3="5.500833"
                                 z3="11.262661"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.859986"
                                 y3="4.873522"
                                 z3="9.579308"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.698816"
                                 y3="2.917152"
                                 z3="13.128974"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1464,4.7024,11.2695;3.8216,6.0141,12.3682;.3306,4.8948,11.7173;3.8809,7.8029,12.6675;3.8904,5.1716,13.969;8.2271,5.5772,12.4756;7.0655,2.9173,11.7134;2.1623,5.5749,11.4567;-.506,5.8149,13.0376;.3664,3.0278,12.2016;-.6033,5.0418,10.1704;5.3201,5.5008,11.2627;7.86,4.8735,9.5793;.6988,2.9172,13.129;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72270835</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04823388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01210618</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04823388</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01210618</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10062876</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02660183</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="7.143853"
                                 y3="4.698986"
                                 z3="11.27568"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.827534"
                                 y3="6.044926"
                                 z3="12.351993"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.351337"
                                 y3="4.904144"
                                 z3="11.729127"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.889953"
                                 y3="7.834616"
                                 z3="12.63432"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.891498"
                                 y3="5.219536"
                                 z3="13.960076"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.223069"
                                 y3="5.561988"
                                 z3="12.491059"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.040844"
                                 y3="2.914783"
                                 z3="11.717627"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.157132"
                                 y3="5.595565"
                                 z3="11.448242"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.464632"
                                 y3="5.81128"
                                 z3="13.053331"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.380028"
                                 y3="2.989636"
                                 z3="12.182429"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.60977"
                                 y3="5.059512"
                                 z3="10.214377"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.324153"
                                 y3="5.515735"
                                 z3="11.255716"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.872004"
                                 y3="4.863959"
                                 z3="9.591406"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.633864"
                                 y3="2.816523"
                                 z3="13.112307"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1439,4.699,11.2757;3.8275,6.0449,12.352;.3513,4.9041,11.7291;3.89,7.8346,12.6343;3.8915,5.2195,13.9601;8.2231,5.562,12.4911;7.0408,2.9148,11.7176;2.1571,5.5956,11.4482;-.4646,5.8113,13.0533;.38,2.9896,12.1824;-.6098,5.0595,10.2144;5.3242,5.5157,11.2557;7.872,4.864,9.5914;.6339,2.8165,13.1123;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72475063</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01011536</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299115</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01011536</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299115</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05502733</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01594417</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="7.144038"
                                 y3="4.699031"
                                 z3="11.275754"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.831714"
                                 y3="6.060041"
                                 z3="12.343142"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.364761"
                                 y3="4.898774"
                                 z3="11.737311"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.891147"
                                 y3="7.850719"
                                 z3="12.616764"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.898016"
                                 y3="5.24424"
                                 z3="13.955207"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.218906"
                                 y3="5.537801"
                                 z3="12.511485"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.023781"
                                 y3="2.910221"
                                 z3="11.693203"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.15618"
                                 y3="5.600687"
                                 z3="11.44317"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.449136"
                                 y3="5.819021"
                                 z3="13.053766"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.387731"
                                 y3="2.969967"
                                 z3="12.187188"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.601952"
                                 y3="5.058294"
                                 z3="10.224921"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.329111"
                                 y3="5.529033"
                                 z3="11.251253"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.887734"
                                 y3="4.880573"
                                 z3="9.600187"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.578836"
                                 y3="2.772787"
                                 z3="13.124339"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.144,4.699,11.2758;3.8317,6.06,12.3431;.3648,4.8988,11.7373;3.8911,7.8507,12.6168;3.898,5.2442,13.9552;8.2189,5.5378,12.5115;7.0238,2.9102,11.6932;2.1562,5.6007,11.4432;-.4491,5.819,13.0538;.3877,2.97,12.1872;-.602,5.0583,10.2249;5.3291,5.529,11.2513;7.8877,4.8806,9.6002;.5788,2.7728,13.1243;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72514494</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522329</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00152375</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522329</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00152375</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05780342</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01627318</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="7.143778"
                                 y3="4.699334"
                                 z3="11.274526"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.83508"
                                 y3="6.072849"
                                 z3="12.335381"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.375998"
                                 y3="4.888837"
                                 z3="11.745367"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.889253"
                                 y3="7.864834"
                                 z3="12.599584"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.906467"
                                 y3="5.266726"
                                 z3="13.951512"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.213133"
                                 y3="5.507491"
                                 z3="12.534855"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.004882"
                                 y3="2.904762"
                                 z3="11.659384"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.155949"
                                 y3="5.603292"
                                 z3="11.438548"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.437196"
                                 y3="5.821999"
                                 z3="13.054589"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.39974"
                                 y3="2.957495"
                                 z3="12.196662"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.587084"
                                 y3="5.050935"
                                 z3="10.22832"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.334196"
                                 y3="5.543849"
                                 z3="11.247031"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.905637"
                                 y3="4.903567"
                                 z3="9.609905"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.521033"
                                 y3="2.745218"
                                 z3="13.142026"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1438,4.6993,11.2745;3.8351,6.0728,12.3354;.376,4.8888,11.7454;3.8893,7.8648,12.5996;3.9065,5.2667,13.9515;8.2131,5.5075,12.5349;7.0049,2.9048,11.6594;2.1559,5.6033,11.4385;-.4372,5.822,13.0546;.3997,2.9575,12.1967;-.5871,5.0509,10.2283;5.3342,5.5438,11.247;7.9056,4.9036,9.6099;.521,2.7452,13.142;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72532044</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522671</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522671</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123946</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03908359</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01171517</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="7.142506"
                                 y3="4.698422"
                                 z3="11.272872"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.836697"
                                 y3="6.080561"
                                 z3="12.332287"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.382788"
                                 y3="4.881412"
                                 z3="11.748529"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.886361"
                                 y3="7.873335"
                                 z3="12.591735"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.911385"
                                 y3="5.278977"
                                 z3="13.950419"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.209045"
                                 y3="5.481799"
                                 z3="12.550907"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.991266"
                                 y3="2.899227"
                                 z3="11.630269"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.157314"
                                 y3="5.606062"
                                 z3="11.435153"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.434854"
                                 y3="5.819182"
                                 z3="13.052162"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.417788"
                                 y3="2.956261"
                                 z3="12.20736"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.575068"
                                 y3="5.03751"
                                 z3="10.226416"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.337745"
                                 y3="5.555192"
                                 z3="11.245823"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.915947"
                                 y3="4.922846"
                                 z3="9.616325"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.481949"
                                 y3="2.740403"
                                 z3="13.157434"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1425,4.6984,11.2729;3.8367,6.0806,12.3323;.3828,4.8814,11.7485;3.8864,7.8733,12.5917;3.9114,5.279,13.9504;8.209,5.4818,12.5509;6.9913,2.8992,11.6303;2.1573,5.6061,11.4352;-.4349,5.8192,13.0522;.4178,2.9563,12.2074;-.5751,5.0375,10.2264;5.3377,5.5552,11.2458;7.9159,4.9228,9.6163;.4819,2.7404,13.1574;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72538185</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00243387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076843</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00243387</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076843</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02314087</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00884748</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="7.138628"
                                 y3="4.695297"
                                 z3="11.272643"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.83709"
                                 y3="6.089703"
                                 z3="12.330334"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.388177"
                                 y3="4.876368"
                                 z3="11.750234"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.884246"
                                 y3="7.883323"
                                 z3="12.584778"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.913084"
                                 y3="5.292409"
                                 z3="13.950614"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.204769"
                                 y3="5.459286"
                                 z3="12.562569"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.975427"
                                 y3="2.89345"
                                 z3="11.610979"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.158668"
                                 y3="5.612013"
                                 z3="11.432534"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.434252"
                                 y3="5.809348"
                                 z3="13.054236"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.440929"
                                 y3="2.95762"
                                 z3="12.211636"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.568947"
                                 y3="5.026888"
                                 z3="10.226698"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.339389"
                                 y3="5.564757"
                                 z3="11.245762"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.920457"
                                 y3="4.932036"
                                 z3="9.62186"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.463202"
                                 y3="2.738691"
                                 z3="13.162813"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1386,4.6953,11.2726;3.8371,6.0897,12.3303;.3882,4.8764,11.7502;3.8842,7.8833,12.5848;3.9131,5.2924,13.9506;8.2048,5.4593,12.5626;6.9754,2.8935,11.611;2.1587,5.612,11.4325;-.4343,5.8093,13.0542;.4409,2.9576,12.2116;-.5689,5.0269,10.2267;5.3394,5.5648,11.2458;7.9205,4.932,9.6219;.4632,2.7387,13.1628;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72531505</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00219071</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063061</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">0.00219071</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063061</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02896769</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01013356</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="7.132562"
                                 y3="4.690219"
                                 z3="11.275309"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.836859"
                                 y3="6.103333"
                                 z3="12.325002"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.394653"
                                 y3="4.874667"
                                 z3="11.752815"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.884551"
                                 y3="7.898054"
                                 z3="12.572381"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.910639"
                                 y3="5.312375"
                                 z3="13.948483"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.198619"
                                 y3="5.442024"
                                 z3="12.572375"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.954173"
                                 y3="2.888546"
                                 z3="11.607161"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.15884"
                                 y3="5.623764"
                                 z3="11.428213"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.426643"
                                 y3="5.791324"
                                 z3="13.068312"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.469896"
                                 y3="2.955817"
                                 z3="12.204935"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.574512"
                                 y3="5.026851"
                                 z3="10.23701"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.340141"
                                 y3="5.573861"
                                 z3="11.244001"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.923346"
                                 y3="4.926129"
                                 z3="9.628728"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.457741"
                                 y3="2.724226"
                                 z3="13.152966"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1326,4.6902,11.2753;3.8369,6.1033,12.325;.3947,4.8747,11.7528;3.8846,7.8981,12.5724;3.9106,5.3124,13.9485;8.1986,5.442,12.5724;6.9542,2.8885,11.6072;2.1588,5.6238,11.4282;-.4266,5.7913,13.0683;.4699,2.9558,12.2049;-.5745,5.0269,10.237;5.3401,5.5739,11.244;7.9233,4.9261,9.6287;.4577,2.7242,13.153;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72540724</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054844</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">0.00202538</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054844</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01558810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00411680</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="7.129755"
                                 y3="4.688216"
                                 z3="11.276661"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.835861"
                                 y3="6.106585"
                                 z3="12.324098"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.395338"
                                 y3="4.87642"
                                 z3="11.751716"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.884625"
                                 y3="7.901347"
                                 z3="12.572127"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.906749"
                                 y3="5.314791"
                                 z3="13.947382"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.197081"
                                 y3="5.439742"
                                 z3="12.572913"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.946766"
                                 y3="2.887574"
                                 z3="11.611792"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.15927"
                                 y3="5.628404"
                                 z3="11.426764"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.426384"
                                 y3="5.785026"
                                 z3="13.072065"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.478593"
                                 y3="2.956021"
                                 z3="12.199952"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.581174"
                                 y3="5.028183"
                                 z3="10.240696"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.33964"
                                 y3="5.575453"
                                 z3="11.243833"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.921416"
                                 y3="4.919098"
                                 z3="9.629715"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.473329"
                                 y3="2.724329"
                                 z3="13.147976"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1298,4.6882,11.2767;3.8359,6.1066,12.3241;.3953,4.8764,11.7517;3.8846,7.9013,12.5721;3.9067,5.3148,13.9474;8.1971,5.4397,12.5729;6.9468,2.8876,11.6118;2.1593,5.6284,11.4268;-.4264,5.785,13.0721;.4786,2.956,12.2;-.5812,5.0282,10.2407;5.3396,5.5755,11.2438;7.9214,4.9191,9.6297;.4733,2.7243,13.148;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72539544</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082153</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">0.00025010</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">0.00082153</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025010</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01322253</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415850</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="7.125882"
                                 y3="4.685686"
                                 z3="11.277892"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.834868"
                                 y3="6.111673"
                                 z3="12.323363"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.396944"
                                 y3="4.876602"
                                 z3="11.751587"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.88422"
                                 y3="7.906627"
                                 z3="12.570536"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.90399"
                                 y3="5.320319"
                                 z3="13.946994"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.194829"
                                 y3="5.433392"
                                 z3="12.575082"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.936582"
                                 y3="2.885605"
                                 z3="11.61259"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.159371"
                                 y3="5.633346"
                                 z3="11.425697"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.425617"
                                 y3="5.778751"
                                 z3="13.075567"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.488672"
                                 y3="2.955411"
                                 z3="12.195857"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.583779"
                                 y3="5.027863"
                                 z3="10.243293"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.338921"
                                 y3="5.57861"
                                 z3="11.243971"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.919432"
                                 y3="4.914117"
                                 z3="9.631471"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.486552"
                                 y3="2.723186"
                                 z3="13.143791"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1259,4.6857,11.2779;3.8349,6.1117,12.3234;.3969,4.8766,11.7516;3.8842,7.9066,12.5705;3.904,5.3203,13.947;8.1948,5.4334,12.5751;6.9366,2.8856,11.6126;2.1594,5.6333,11.4257;-.4256,5.7788,13.0756;.4887,2.9554,12.1959;-.5838,5.0279,10.2433;5.3389,5.5786,11.244;7.9194,4.9141,9.6315;.4866,2.7232,13.1438;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72537422</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051764</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">0.00014815</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">0.00051764</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014815</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01221877</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00446890</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="7.121989"
                                 y3="4.683798"
                                 z3="11.277774"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.83398"
                                 y3="6.115935"
                                 z3="12.323744"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.399131"
                                 y3="4.875458"
                                 z3="11.750738"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.882135"
                                 y3="7.910863"
                                 z3="12.571804"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.902051"
                                 y3="5.323507"
                                 z3="13.946925"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.191838"
                                 y3="5.421174"
                                 z3="12.580157"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.925015"
                                 y3="2.882924"
                                 z3="11.603636"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.160108"
                                 y3="5.63639"
                                 z3="11.424648"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.426962"
                                 y3="5.777825"
                                 z3="13.072303"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.496334"
                                 y3="2.954898"
                                 z3="12.198496"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.581049"
                                 y3="5.021175"
                                 z3="10.241566"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.338773"
                                 y3="5.583635"
                                 z3="11.244718"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.919099"
                                 y3="4.916817"
                                 z3="9.633674"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.498425"
                                 y3="2.72679"
                                 z3="13.147506"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.122,4.6838,11.2778;3.834,6.1159,12.3237;.3991,4.8755,11.7507;3.8821,7.9109,12.5718;3.9021,5.3235,13.9469;8.1918,5.4212,12.5802;6.925,2.8829,11.6036;2.1601,5.6364,11.4246;-.427,5.7778,13.0723;.4963,2.9549,12.1985;-.581,5.0212,10.2416;5.3388,5.5836,11.2447;7.9191,4.9168,9.6337;.4984,2.7268,13.1475;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72527969</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060912</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">0.00013960</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">0.00060912</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00013960</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02378573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00851631</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="7.11463"
                                 y3="4.679267"
                                 z3="11.279222"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.833028"
                                 y3="6.127875"
                                 z3="12.321304"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.40508"
                                 y3="4.872158"
                                 z3="11.752163"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.879434"
                                 y3="7.923528"
                                 z3="12.564813"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.900016"
                                 y3="5.339421"
                                 z3="13.946415"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.185384"
                                 y3="5.398525"
                                 z3="12.590934"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.901229"
                                 y3="2.877883"
                                 z3="11.591651"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.160327"
                                 y3="5.64451"
                                 z3="11.421878"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.422457"
                                 y3="5.76862"
                                 z3="13.076789"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.514453"
                                 y3="2.951537"
                                 z3="12.197081"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.578613"
                                 y3="5.015362"
                                 z3="10.245061"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.339182"
                                 y3="5.59423"
                                 z3="11.244872"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.920258"
                                 y3="4.917151"
                                 z3="9.639964"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.508917"
                                 y3="2.721123"
                                 z3="13.145542"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1146,4.6793,11.2792;3.833,6.1279,12.3213;.4051,4.8722,11.7522;3.8794,7.9235,12.5648;3.9,5.3394,13.9464;8.1854,5.3985,12.5909;6.9012,2.8779,11.5917;2.1603,5.6445,11.4219;-.4225,5.7686,13.0768;.5145,2.9515,12.1971;-.5786,5.0154,10.2451;5.3392,5.5942,11.2449;7.9203,4.9172,9.64;.5089,2.7211,13.1455;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72526071</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046208</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">0.00011908</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">0.00046208</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011908</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01897790</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00651163</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="7.108809"
                                 y3="4.675769"
                                 z3="11.280535"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.832293"
                                 y3="6.137216"
                                 z3="12.319882"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.409803"
                                 y3="4.869412"
                                 z3="11.753138"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.877057"
                                 y3="7.933426"
                                 z3="12.559706"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.898644"
                                 y3="5.352022"
                                 z3="13.946514"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.181575"
                                 y3="5.381843"
                                 z3="12.597676"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.882251"
                                 y3="2.874504"
                                 z3="11.584311"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.160266"
                                 y3="5.650963"
                                 z3="11.419993"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.418728"
                                 y3="5.760861"
                                 z3="13.080557"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.527282"
                                 y3="2.948582"
                                 z3="12.194899"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.576457"
                                 y3="5.01161"
                                 z3="10.247679"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.339733"
                                 y3="5.603194"
                                 z3="11.245616"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.920021"
                                 y3="4.915446"
                                 z3="9.644291"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.518318"
                                 y3="2.716341"
                                 z3="13.142892"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.1088,4.6758,11.2805;3.8323,6.1372,12.3199;.4098,4.8694,11.7531;3.8771,7.9334,12.5597;3.8986,5.352,13.9465;8.1816,5.3818,12.5977;6.8823,2.8745,11.5843;2.1603,5.651,11.42;-.4187,5.7609,13.0806;.5273,2.9486,12.1949;-.5765,5.0116,10.2477;5.3397,5.6032,11.2456;7.92,4.9154,9.6443;.5183,2.7163,13.1429;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72524926</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033802</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">0.00008399</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">0.00033802</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00008399</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11116632</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03801501</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="7.072199"
                                 y3="4.654583"
                                 z3="11.288323"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.826674"
                                 y3="6.189824"
                                 z3="12.313097"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.435819"
                                 y3="4.856994"
                                 z3="11.756221"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.864564"
                                 y3="7.988606"
                                 z3="12.535738"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.886155"
                                 y3="5.419297"
                                 z3="13.946752"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.155147"
                                 y3="5.288227"
                                 z3="12.633565"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.771085"
                                 y3="2.857254"
                                 z3="11.54754"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.160459"
                                 y3="5.689795"
                                 z3="11.409663"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.400631"
                                 y3="5.715008"
                                 z3="13.100372"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.606753"
                                 y3="2.935136"
                                 z3="12.179152"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.56879"
                                 y3="4.989566"
                                 z3="10.262265"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.341417"
                                 y3="5.651483"
                                 z3="11.251246"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.913765"
                                 y3="4.898771"
                                 z3="9.66806"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.596251"
                                 y3="2.696647"
                                 z3="13.125694"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.0722,4.6546,11.2883;3.8267,6.1898,12.3131;.4358,4.857,11.7562;3.8646,7.9886,12.5357;3.8862,5.4193,13.9468;8.1551,5.2882,12.6336;6.7711,2.8573,11.5475;2.1605,5.6898,11.4097;-.4006,5.715,13.1004;.6068,2.9351,12.1792;-.5688,4.9896,10.2623;5.3414,5.6515,11.2512;7.9138,4.8988,9.6681;.5963,2.6966,13.1257;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72514311</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048410</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">0.00018145</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">0.00048410</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018145</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01550442</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00518941</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="7.068392"
                                 y3="4.65211"
                                 z3="11.290364"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.825778"
                                 y3="6.194977"
                                 z3="12.31161"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.437089"
                                 y3="4.856989"
                                 z3="11.7569"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.864051"
                                 y3="7.993938"
                                 z3="12.532624"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.885009"
                                 y3="5.425979"
                                 z3="13.945942"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.153773"
                                 y3="5.285452"
                                 z3="12.633906"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.760389"
                                 y3="2.856781"
                                 z3="11.554976"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.15904"
                                 y3="5.694848"
                                 z3="11.408908"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.397346"
                                 y3="5.706934"
                                 z3="13.107453"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.613715"
                                 y3="2.933651"
                                 z3="12.170743"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.572933"
                                 y3="4.993311"
                                 z3="10.266874"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.341384"
                                 y3="5.655777"
                                 z3="11.251448"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.910771"
                                 y3="4.888396"
                                 z3="9.669389"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.611755"
                                 y3="2.692046"
                                 z3="13.116554"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.0684,4.6521,11.2904;3.8258,6.195,12.3116;.4371,4.857,11.7569;3.8641,7.9939,12.5326;3.885,5.426,13.9459;8.1538,5.2855,12.6339;6.7604,2.8568,11.555;2.159,5.6948,11.4089;-.3973,5.7069,13.1075;.6137,2.9337,12.1707;-.5729,4.9933,10.2669;5.3414,5.6558,11.2514;7.9108,4.8884,9.6694;.6118,2.692,13.1166;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72520448</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042896</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">0.00014765</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">0.00042896</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014765</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11364970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03226290</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="7.037431"
                                 y3="4.634666"
                                 z3="11.299711"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.819137"
                                 y3="6.231085"
                                 z3="12.30664"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.449747"
                                 y3="4.854278"
                                 z3="11.757094"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.8558"
                                 y3="8.030633"
                                 z3="12.523534"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.874603"
                                 y3="5.465682"
                                 z3="13.942529"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.136879"
                                 y3="5.238703"
                                 z3="12.645914"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.673508"
                                 y3="2.850855"
                                 z3="11.56925"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.153501"
                                 y3="5.728215"
                                 z3="11.403375"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.385634"
                                 y3="5.663849"
                                 z3="13.131718"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.67147"
                                 y3="2.928131"
                                 z3="12.136679"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.584771"
                                 y3="4.990922"
                                 z3="10.283741"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.342028"
                                 y3="5.691809"
                                 z3="11.256657"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.891762"
                                 y3="4.839919"
                                 z3="9.680897"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.725405"
                                 y3="2.682442"
                                 z3="13.079952"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.0374,4.6347,11.2997;3.8191,6.2311,12.3066;.4497,4.8543,11.7571;3.8558,8.0306,12.5235;3.8746,5.4657,13.9425;8.1369,5.2387,12.6459;6.6735,2.8509,11.5693;2.1535,5.7282,11.4034;-.3856,5.6638,13.1317;.6715,2.9281,12.1367;-.5848,4.9909,10.2837;5.342,5.6918,11.2567;7.8918,4.8399,9.6809;.7254,2.6824,13.08;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">-4.72509957</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091367</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">0.00028967</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">0.00091367</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028967</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04008147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01340491</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="7.023435"
                                 y3="4.627735"
                                 z3="11.301416"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.817994"
                                 y3="6.249289"
                                 z3="12.30623"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.460864"
                                 y3="4.849038"
                                 z3="11.757511"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.850978"
                                 y3="8.049659"
                                 z3="12.517057"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.871014"
                                 y3="5.48913"
                                 z3="13.944565"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.126393"
                                 y3="5.20321"
                                 z3="12.657018"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.633427"
                                 y3="2.846667"
                                 z3="11.55172"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.154719"
                                 y3="5.740602"
                                 z3="11.400896"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.379269"
                                 y3="5.649815"
                                 z3="13.13435"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.700664"
                                 y3="2.924951"
                                 z3="12.134995"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.576123"
                                 y3="4.978755"
                                 z3="10.285407"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.343696"
                                 y3="5.710037"
                                 z3="11.260679"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.887222"
                                 y3="4.836498"
                                 z3="9.688039"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.745854"
                                 y3="2.675804"
                                 z3="13.077804"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:7.0234,4.6277,11.3014;3.818,6.2493,12.3062;.4609,4.849,11.7575;3.851,8.0497,12.5171;3.871,5.4891,13.9446;8.1264,5.2032,12.657;6.6334,2.8467,11.5517;2.1547,5.7406,11.4009;-.3793,5.6498,13.1343;.7007,2.925,12.135;-.5761,4.9788,10.2854;5.3437,5.71,11.2607;7.8872,4.8365,9.688;.7459,2.6758,13.0778;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72506620</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066379</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">0.00017677</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">0.00066379</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017677</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09585372</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03106804</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="6.989423"
                                 y3="4.61228"
                                 z3="11.304198"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.815454"
                                 y3="6.289937"
                                 z3="12.308429"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.486311"
                                 y3="4.838252"
                                 z3="11.756177"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.838839"
                                 y3="8.091636"
                                 z3="12.509447"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.862718"
                                 y3="5.537731"
                                 z3="13.950534"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.102763"
                                 y3="5.122047"
                                 z3="12.677282"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.537573"
                                 y3="2.840974"
                                 z3="11.51547"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.158657"
                                 y3="5.768434"
                                 z3="11.397135"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.369485"
                                 y3="5.620069"
                                 z3="13.13423"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.769041"
                                 y3="2.920501"
                                 z3="12.132886"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.553141"
                                 y3="4.947023"
                                 z3="10.284273"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.348696"
                                 y3="5.754004"
                                 z3="11.272761"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.870549"
                                 y3="4.823594"
                                 z3="9.70059"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.80347"
                                 y3="2.664709"
                                 z3="13.074278"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.9894,4.6123,11.3042;3.8155,6.2899,12.3084;.4863,4.8383,11.7562;3.8388,8.0916,12.5094;3.8627,5.5377,13.9505;8.1028,5.122,12.6773;6.5376,2.841,11.5155;2.1587,5.7684,11.3971;-.3695,5.6201,13.1342;.769,2.9205,12.1329;-.5531,4.947,10.2843;5.3487,5.754,11.2728;7.8705,4.8236,9.7006;.8035,2.6647,13.0743;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72497713</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065026</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">0.00018647</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">0.00065026</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018647</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01239762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00573612</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="6.987529"
                                 y3="4.613356"
                                 z3="11.30206"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.816721"
                                 y3="6.290211"
                                 z3="12.314781"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.488073"
                                 y3="4.837644"
                                 z3="11.752917"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.835651"
                                 y3="8.091216"
                                 z3="12.521844"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.865045"
                                 y3="5.532387"
                                 z3="13.954363"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.110888"
                                 y3="5.123127"
                                 z3="12.666939"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.531949"
                                 y3="2.843975"
                                 z3="11.52034"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.16154"
                                 y3="5.767578"
                                 z3="11.400612"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.376364"
                                 y3="5.624935"
                                 z3="13.122602"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.769704"
                                 y3="2.922199"
                                 z3="12.138302"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.541772"
                                 y3="4.939874"
                                 z3="10.273793"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.350703"
                                 y3="5.761245"
                                 z3="11.276909"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.859781"
                                 y3="4.817926"
                                 z3="9.692752"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.801419"
                                 y3="2.665516"
                                 z3="13.079476"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.9875,4.6134,11.3021;3.8167,6.2902,12.3148;.4881,4.8376,11.7529;3.8357,8.0912,12.5218;3.865,5.5324,13.9544;8.1109,5.1231,12.6669;6.5319,2.844,11.5203;2.1615,5.7676,11.4006;-.3764,5.6249,13.1226;.7697,2.9222,12.1383;-.5418,4.9399,10.2738;5.3507,5.7612,11.2769;7.8598,4.8179,9.6928;.8014,2.6655,13.0795;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72499094</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100988</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027244</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">0.00100988</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027244</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12695303</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03945221</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="6.940656"
                                 y3="4.59553"
                                 z3="11.303967"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.814052"
                                 y3="6.337474"
                                 z3="12.327559"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.519227"
                                 y3="4.826005"
                                 z3="11.744922"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.81681"
                                 y3="8.138728"
                                 z3="12.534041"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.855656"
                                 y3="5.579554"
                                 z3="13.967253"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.09433"
                                 y3="5.038262"
                                 z3="12.667255"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.404996"
                                 y3="2.847282"
                                 z3="11.507187"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.169509"
                                 y3="5.800347"
                                 z3="11.4024"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.373166"
                                 y3="5.590502"
                                 z3="13.109836"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.850195"
                                 y3="2.919339"
                                 z3="12.129932"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.505103"
                                 y3="4.900511"
                                 z3="10.26023"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.360582"
                                 y3="5.821631"
                                 z3="11.301766"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.813101"
                                 y3="4.776355"
                                 z3="9.69193"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.900021"
                                 y3="2.659668"
                                 z3="13.069413"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.9407,4.5955,11.304;3.8141,6.3375,12.3276;.5192,4.826,11.7449;3.8168,8.1387,12.534;3.8557,5.5796,13.9673;8.0943,5.0383,12.6673;6.405,2.8473,11.5072;2.1695,5.8003,11.4024;-.3732,5.5905,13.1098;.8502,2.9193,12.1299;-.5051,4.9005,10.2602;5.3606,5.8216,11.3018;7.8131,4.7764,9.6919;.9,2.6597,13.0694;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72487723</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105552</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031374</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">0.00105552</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031374</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05134034</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01619209</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="6.922068"
                                 y3="4.590583"
                                 z3="11.302695"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.814274"
                                 y3="6.353406"
                                 z3="12.337416"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.532307"
                                 y3="4.821034"
                                 z3="11.738682"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.80688"
                                 y3="8.154239"
                                 z3="12.5483"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.853963"
                                 y3="5.591273"
                                 z3="13.975232"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.09355"
                                 y3="5.008997"
                                 z3="12.658622"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.353656"
                                 y3="2.852939"
                                 z3="11.507279"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.176594"
                                 y3="5.809378"
                                 z3="11.405933"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.376665"
                                 y3="5.582227"
                                 z3="13.094518"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.877221"
                                 y3="2.918358"
                                 z3="12.131005"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.482811"
                                 y3="4.881016"
                                 z3="10.247051"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.36747"
                                 y3="5.848399"
                                 z3="11.315725"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.785841"
                                 y3="4.757206"
                                 z3="9.684388"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.93652"
                                 y3="2.662133"
                                 z3="13.070843"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.9221,4.5906,11.3027;3.8143,6.3534,12.3374;.5323,4.821,11.7387;3.8069,8.1542,12.5483;3.854,5.5913,13.9752;8.0936,5.009,12.6586;6.3537,2.8529,11.5073;2.1766,5.8094,11.4059;-.3767,5.5822,13.0945;.8772,2.9184,12.131;-.4828,4.881,10.2471;5.3675,5.8484,11.3157;7.7858,4.7572,9.6844;.9365,2.6621,13.0708;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72479317</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062658</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">0.00019536</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">0.00062658</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15718592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05044359</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="6.86229"
                                 y3="4.57315"
                                 z3="11.300759"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.81409"
                                 y3="6.405429"
                                 z3="12.366329"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.576967"
                                 y3="4.803891"
                                 z3="11.721405"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.780249"
                                 y3="8.20615"
                                 z3="12.577292"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.841243"
                                 y3="5.642023"
                                 z3="14.003821"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.084922"
                                 y3="4.904126"
                                 z3="12.63594"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.19647"
                                 y3="2.869859"
                                 z3="11.497107"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.197285"
                                 y3="5.83979"
                                 z3="11.413827"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.380066"
                                 y3="5.549131"
                                 z3="13.053062"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.968499"
                                 y3="2.914994"
                                 z3="12.132966"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.411098"
                                 y3="4.822034"
                                 z3="10.210734"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.388396"
                                 y3="5.923084"
                                 z3="11.365262"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.69889"
                                 y3="4.710841"
                                 z3="9.665415"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.042729"
                                 y3="2.666683"
                                 z3="13.073773"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8623,4.5732,11.3008;3.8141,6.4054,12.3663;.577,4.8039,11.7214;3.7802,8.2061,12.5773;3.8412,5.642,14.0038;8.0849,4.9041,12.6359;6.1965,2.8699,11.4971;2.1973,5.8398,11.4138;-.3801,5.5491,13.0531;.9685,2.915,12.133;-.4111,4.822,10.2107;5.3884,5.9231,11.3653;7.6989,4.7108,9.6654;1.0427,2.6667,13.0738;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72456283</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079171</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">0.00020918</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">0.00079171</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020918</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04180069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01269534</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="6.847439"
                                 y3="4.568918"
                                 z3="11.301627"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.813874"
                                 y3="6.418779"
                                 z3="12.371489"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.5890"
                                 y3="4.798807"
                                 z3="11.717971"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.773383"
                                 y3="8.219801"
                                 z3="12.578849"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.837697"
                                 y3="5.658159"
                                 z3="14.010409"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.080499"
                                 y3="4.876738"
                                 z3="12.63295"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.154669"
                                 y3="2.876313"
                                 z3="11.495922"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.202498"
                                 y3="5.846874"
                                 z3="11.414432"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.375503"
                                 y3="5.536325"
                                 z3="13.048542"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.990324"
                                 y3="2.911405"
                                 z3="12.128648"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.396756"
                                 y3="4.811735"
                                 z3="10.205873"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.394633"
                                 y3="5.940442"
                                 z3="11.378107"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.678227"
                                 y3="4.698673"
                                 z3="9.662527"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.070882"
                                 y3="2.66822"
                                 z3="13.070345"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8474,4.5689,11.3016;3.8139,6.4188,12.3715;.589,4.7988,11.718;3.7734,8.2198,12.5788;3.8377,5.6582,14.0104;8.0805,4.8767,12.6329;6.1547,2.8763,11.4959;2.2025,5.8469,11.4144;-.3755,5.5363,13.0485;.9903,2.9114,12.1286;-.3968,4.8117,10.2059;5.3946,5.9404,11.3781;7.6782,4.6987,9.6625;1.0709,2.6682,13.0703;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72447167</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047411</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">0.00017242</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">0.00047411</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017242</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02939204</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00975943</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="6.858238"
                                 y3="4.576185"
                                 z3="11.300287"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.816607"
                                 y3="6.408751"
                                 z3="12.372029"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.584996"
                                 y3="4.798389"
                                 z3="11.716828"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.769598"
                                 y3="8.208893"
                                 z3="12.584098"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.846999"
                                 y3="5.644267"
                                 z3="14.009293"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.096174"
                                 y3="4.89862"
                                 z3="12.623907"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.170651"
                                 y3="2.883658"
                                 z3="11.511162"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.206072"
                                 y3="5.834819"
                                 z3="11.415435"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.37557"
                                 y3="5.543547"
                                 z3="13.045993"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.965165"
                                 y3="2.906571"
                                 z3="12.129856"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.398025"
                                 y3="4.819639"
                                 z3="10.203188"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.398956"
                                 y3="5.939856"
                                 z3="11.376136"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.679515"
                                 y3="4.696618"
                                 z3="9.655424"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.04149"
                                 y3="2.671375"
                                 z3="13.074053"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8582,4.5762,11.3003;3.8166,6.4088,12.372;.585,4.7984,11.7168;3.7696,8.2089,12.5841;3.847,5.6443,14.0093;8.0962,4.8986,12.6239;6.1707,2.8837,11.5112;2.2061,5.8348,11.4154;-.3756,5.5435,13.046;.9652,2.9066,12.1299;-.398,4.8196,10.2032;5.399,5.9399,11.3761;7.6795,4.6966,9.6554;1.0415,2.6714,13.0741;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72451916</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074930</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">0.00025116</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">0.00074930</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025116</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03780072</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01240037</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="6.872923"
                                 y3="4.580256"
                                 z3="11.300596"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.816619"
                                 y3="6.396621"
                                 z3="12.3645"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.573788"
                                 y3="4.802603"
                                 z3="11.721349"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.775772"
                                 y3="8.196788"
                                 z3="12.577311"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.850633"
                                 y3="5.631876"
                                 z3="14.001535"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.097515"
                                 y3="4.923393"
                                 z3="12.63126"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.208452"
                                 y3="2.878359"
                                 z3="11.511066"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.200648"
                                 y3="5.827796"
                                 z3="11.413391"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.375242"
                                 y3="5.551882"
                                 z3="13.056382"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.943982"
                                 y3="2.907803"
                                 z3="12.130248"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.416149"
                                 y3="4.833186"
                                 z3="10.212342"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.393443"
                                 y3="5.922806"
                                 z3="11.362489"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.703629"
                                 y3="4.708195"
                                 z3="9.661092"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.014855"
                                 y3="2.669623"
                                 z3="13.074129"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8729,4.5803,11.3006;3.8166,6.3966,12.3645;.5738,4.8026,11.7213;3.7758,8.1968,12.5773;3.8506,5.6319,14.0015;8.0975,4.9234,12.6313;6.2085,2.8784,11.5111;2.2006,5.8278,11.4134;-.3752,5.5519,13.0564;.944,2.9078,12.1302;-.4161,4.8332,10.2123;5.3934,5.9228,11.3625;7.7036,4.7082,9.6611;1.0149,2.6696,13.0741;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72463801</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059438</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">0.00020430</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">0.00059438</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020430</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04213337</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01331783</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="6.856768"
                                 y3="4.575374"
                                 z3="11.300875"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.816403"
                                 y3="6.410881"
                                 z3="12.370733"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.586365"
                                 y3="4.797771"
                                 z3="11.717558"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.769296"
                                 y3="8.211254"
                                 z3="12.580629"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.846038"
                                 y3="5.648292"
                                 z3="14.008868"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.092638"
                                 y3="4.893512"
                                 z3="12.627439"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.166318"
                                 y3="2.883447"
                                 z3="11.507119"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.205958"
                                 y3="5.835955"
                                 z3="11.414225"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.372629"
                                 y3="5.540427"
                                 z3="13.049193"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.969137"
                                 y3="2.905944"
                                 z3="12.128602"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.399139"
                                 y3="4.819796"
                                 z3="10.205544"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.399124"
                                 y3="5.940882"
                                 z3="11.376049"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.68174"
                                 y3="4.697449"
                                 z3="9.657968"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.042849"
                                 y3="2.670205"
                                 z3="13.072888"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8568,4.5754,11.3009;3.8164,6.4109,12.3707;.5864,4.7978,11.7176;3.7693,8.2113,12.5806;3.846,5.6483,14.0089;8.0926,4.8935,12.6274;6.1663,2.8834,11.5071;2.206,5.836,11.4142;-.3726,5.5404,13.0492;.9691,2.9059,12.1286;-.3991,4.8198,10.2055;5.3991,5.9409,11.376;7.6817,4.6974,9.658;1.0428,2.6702,13.0729;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72450980</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060059</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">0.00021117</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">0.00060059</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021117</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03966672</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01117519</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="6.870237"
                                 y3="4.581353"
                                 z3="11.299362"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="3.818503"
                                 y3="6.39993"
                                 z3="12.366439"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.579044"
                                 y3="4.799214"
                                 z3="11.719964"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.769354"
                                 y3="8.199981"
                                 z3="12.57779"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.852393"
                                 y3="5.636674"
                                 z3="14.004127"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.098118"
                                 y3="4.911259"
                                 z3="12.630316"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.195773"
                                 y3="2.882674"
                                 z3="11.503027"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.206298"
                                 y3="5.823749"
                                 z3="11.412569"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.372055"
                                 y3="5.550807"
                                 z3="13.052108"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.94775"
                                 y3="2.905319"
                                 z3="12.135108"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.408052"
                                 y3="4.827753"
                                 z3="10.208997"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.399134"
                                 y3="5.932904"
                                 z3="11.367344"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="7.701189"
                                 y3="4.710572"
                                 z3="9.660021"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.003182"
                                 y3="2.6690"
                                 z3="13.080518"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="HO10Ta3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">702.8377000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8702,4.5814,11.2994;3.8185,6.3999,12.3664;.579,4.7992,11.72;3.7694,8.2,12.5778;3.8524,5.6367,14.0041;8.0981,4.9113,12.6303;6.1958,2.8827,11.503;2.2063,5.8237,11.4126;-.3721,5.5508,13.0521;.9477,2.9053,12.1351;-.4081,4.8278,10.209;5.3991,5.9329,11.3673;7.7012,4.7106,9.66;1.0032,2.669,13.0805;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.72458468</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045501</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">0.00015926</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">0.00045501</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015926</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00997044</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">0.00400649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Ta Ta Ta O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="14">180.94799600 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">3685.8632 18672.4018 20859.0471</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">45.535</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">35.616</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">56.308</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">137.459</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">31.430</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">33.207</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">46.088</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">52.050</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1088.49</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">244.48</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1409.12</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.008444</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="36">-6.350 10.037 19.199 26.386 27.585 36.398 96.842 128.289 143.222 147.789 159.031 196.697 199.368 214.517 242.650 247.200 251.434 258.380 274.686 276.597 285.966 289.127 378.382 394.893 573.957 665.498 695.715 726.538 729.227 730.719 777.000 789.728 836.010 867.418 880.773 3690.046</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="14">Ta Ta Ta O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.154 0.060 0.017 -0.004 -0.140 -0.072 -0.147 0.062 0.046 -0.039 -0.139 -0.090 0.047 -0.118 -0.063 -0.018 0.168 0.147 0.331 -0.022 -0.092 -0.006 -0.189 -0.039 0.012 0.229 0.065 -0.412 0.018 0.080 -0.200 0.169 0.083 -0.016 -0.118 -0.100 0.303 0.194 0.102 -0.429 0.027 0.083 -0.031 -0.019 0.028 0.002 0.037 -0.071 0.019 -0.013 0.038 0.102 0.039 -0.059 0.040 0.023 -0.079 -0.300 -0.127 0.301 -0.053 -0.046 -0.262 -0.073 0.125 0.003 0.112 -0.251 0.239 0.187 -0.047 -0.265 -0.140 0.135 0.144 -0.068 -0.047 -0.143 0.293 0.140 0.204 0.278 -0.177 -0.303 0.014 -0.001 0.021 0.012 0.005 -0.003 -0.029 -0.005 -0.012 0.036 0.011 -0.049 0.065 0.050 0.016 0.142 0.243 -0.157 0.090 0.009 0.352 -0.022 0.002 0.057 0.085 -0.233 0.197 -0.036 -0.092 -0.398 -0.138 0.303 0.064 -0.020 -0.034 -0.037 -0.161 -0.227 -0.085 -0.030 -0.280 -0.445 -0.036 0.024 0.009 0.064 0.021 0.002 -0.006 -0.052 -0.006 -0.249 0.029 -0.140 0.215 0.162 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-0.027 0.020 0.034 -0.000 -0.004 0.001 -0.025 0.001 -0.035 -0.230 0.141 0.079 0.237 0.028 -0.452 -0.002 0.001 0.002 0.002 -0.002 -0.001 0.014 0.013 0.027 -0.050 0.019 -0.001 0.007 -0.338 -0.048 -0.015 0.151 -0.347 0.052 0.015 0.058 -0.032 -0.073 0.010 -0.055 -0.042 0.013 0.323 -0.248 -0.424 -0.011 0.087 -0.015 0.305 -0.015 0.438 -0.226 0.115 0.091 0.033 0.004 -0.064 0.008 -0.008 -0.050 0.005 -0.004 -0.001 -0.002 0.009 0.025 0.016 -0.021 0.002 0.012 -0.431 -0.059 -0.008 0.201 -0.443 0.039 0.013 0.045 -0.026 -0.056 0.008 0.395 0.197 0.077 -0.199 0.161 0.271 0.012 -0.062 0.012 -0.187 0.009 -0.273 -0.274 0.140 0.114 0.025 0.003 -0.049 0.002 -0.003 0.035 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 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.004 0.017 -0.060 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.058 -0.258 0.962</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="36"
                            units="nonsi:cm-1">-6.350171 10.036887 19.199388 26.386081 27.585335 36.398367 96.842177 128.288938 143.222149 147.789389 159.030860 196.696776 199.368204 214.517108 242.649712 247.199878 251.434145 258.379768 274.685878 276.596547 285.965767 289.126686 378.382281 394.892788 573.956737 665.498338 695.714905 726.537755 729.227380 730.719098 776.999819 789.727874 836.009877 867.417567 880.773379 3690.045892</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="36"
                            units="nonsi2:1e-40.esu2.cm2">0.000000 0.000000 0.000000 421.047861 1515.214233 631.266501 499.382495 29.874917 83.146638 760.472704 37.130327 855.429169 130.576479 1207.488401 1932.464272 2058.140837 953.324528 225.298914 245.194633 188.288839 320.438139 363.566636 521.223905 337.698312 2426.233356 583.318781 12062.280189 3062.749570 5652.226161 2298.227925 2656.281146 2996.587138 163.774691 241.909377 199.351147 168.896745</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="36"
                            units="nonsi2:km.mole-1">0.000000 0.000000 0.000000 2.784739 10.476842 5.759340 12.122046 0.960669 2.984922 28.171174 1.480090 42.175415 6.525277 64.926646 117.535572 127.526785 60.081822 14.591357 16.882057 13.054174 22.968695 26.348159 49.434846 33.426135 349.051732 97.304070 2103.481953 557.760488 1033.143309 420.941385 517.336389 593.174467 34.319130 52.596759 44.010975 156.218016</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-6.350</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">7.096</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">-0.056</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">-0.049</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">-0.018</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">5.722</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">0.00020326</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">106.656947</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">3685.8632 18672.4018 20859.0471</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">45.535</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">35.616</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">56.308</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">137.459</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">31.430</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">33.207</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">46.088</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">52.050</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="6.870237"
                        y3="4.581353"
                        z3="11.299362"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="3.818503"
                        y3="6.39993"
                        z3="12.366439"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="0.579044"
                        y3="4.799214"
                        z3="11.719964"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.769354"
                        y3="8.199981"
                        z3="12.57779"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.852393"
                        y3="5.636674"
                        z3="14.004127"/>
                  <atom elementType="O"
                        id="a6"
                        x3="8.098118"
                        y3="4.911259"
                        z3="12.630316"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.195773"
                        y3="2.882674"
                        z3="11.503027"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.206298"
                        y3="5.823749"
                        z3="11.412569"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.372055"
                        y3="5.550807"
                        z3="13.052108"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.94775"
                        y3="2.905319"
                        z3="12.135108"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.408052"
                        y3="4.827753"
                        z3="10.208997"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.399134"
                        y3="5.932904"
                        z3="11.367344"/>
                  <atom elementType="O"
                        id="a13"
                        x3="7.701189"
                        y3="4.710572"
                        z3="9.660021"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.003182"
                        y3="2.6690"
                        z3="13.080518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <formula concise="HO10Ta3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">702.8377000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.9O.3Ta/h1H2;;;;;;;;;;;;/q;;;;;;;;;;;;+1/p-1/rHO10Ta3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;4;5;6;7;8;9;11;12;13;1;2;3/rA:14nTaTaTaO1O1O1O1OO1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s10;/rC:6.8702,4.5814,11.2994;3.8185,6.3999,12.3664;.579,4.7992,11.72;3.7694,8.2,12.5778;3.8524,5.6367,14.0041;8.0981,4.9113,12.6303;6.1958,2.8827,11.503;2.2063,5.8237,11.4126;-.3721,5.5508,13.0521;.9477,2.9053,12.1351;-.4081,4.8278,10.209;5.3991,5.9329,11.3673;7.7012,4.7106,9.66;1.0032,2.669,13.0805;/R:/0/N:10,9,11,6,7,13,4,5,8,12,3,1,2/E:(2,3)(4,5,6)(7,8)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,11.4,12.4,13.4</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">64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83</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">-6.116 -5.997 -5.847 -5.706 -5.555 -5.493 -5.293 -4.957 -4.944 -4.634 -0.781 -0.333 -0.088 -0.082 0.334 0.474 0.521 0.871 1.008 1.155</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">0.00000000014487</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00007264032176</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00010140500963</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Ta Ta Ta O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">1.8497 2.0561 2.0697 -1.0060 -1.0053 -1.0770 -1.0733 -1.0987 -0.9914 -0.8770 -0.9877 -1.1042 -1.0701 0.3151</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="14">2.1376 2.1216 2.1232 1.9388 1.9404 1.9300 1.9306 1.9260 1.9409 1.8771 1.9419 1.9244 1.9306 0.5812</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="14">6.2361 6.1579 6.1509 5.0420 5.0391 5.1247 5.1203 5.1471 5.0240 4.9710 5.0199 5.1550 5.1173 0.1037</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="14">2.7476 2.6346 2.6270 0.0252 0.0258 0.0224 0.0225 0.0256 0.0265 0.0289 0.0260 0.0248 0.0222 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="14">14.0290 14.0297 14.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="14">Ta Ta Ta O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="14">2.136306 2.201420 2.217182 -1.088224 -1.077197 -1.169462 -1.165171 -1.083361 -1.057440 -0.658541 -1.062286 -1.105548 -1.171331 0.083653</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="14">1.792291 1.816912 1.820028 -1.012920 -0.983996 -1.094972 -1.086351 -0.856479 -0.977191 -0.858279 -0.971686 -0.877709 -1.104333 0.394684</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="14">2.021861 1.894172 1.663593 -1.035908 -0.992338 -1.150700 -1.153427 -0.826742 -0.933987 -0.776065 -0.943868 -0.969932 -1.153133 0.356474</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-84.97900393 -99.62123016 -226.43270876</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">261.56756719</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">783.34093014 -462.20599833 -1107.56707871 805.55167477 -1331.97591356 -1588.89260491</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-75.3616</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">112.7278</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-21.0054</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-118.5688</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-26.3544</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-128.5625</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:38:13  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:38:13  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:38:13  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:38:14  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 14:38:16  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar31-2021 14:38:16  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 14:38:17  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.70971734</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.72270835</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.72475063</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.72514494</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.72532044</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.72538185</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4.72531505</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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</module>
