<?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">Apr01-2021 13:08:44</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="1.5718"
                        y3="1.6863"
                        z3="2.9970"/>
                  <atom elementType="O" id="a2" x3="2.3920" y3="0.3005" z3="1.8373"/>
                  <atom elementType="O" id="a3" x3="3.9806" y3="1.8552" z3="3.4938"/>
                  <atom elementType="O" id="a4" x3="2.0256" y3="3.1211" z3="1.7051"/>
                  <atom elementType="O" id="a5" x3="1.6636" y3="2.9544" z3="4.5205"/>
                  <atom elementType="O" id="a6" x3="1.8896" y3="0.1147" z3="4.5570"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.2026"
                        y3="1.4501"
                        z3="2.7493"/>
                  <atom elementType="O" id="a8" x3="5.9437" y3="0.5878" z3="5.2705"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="4.4359"
                        y3="0.2409"
                        z3="1.8564"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="3.9457"
                        y3="3.6171"
                        z3="1.7528"/>
                  <atom elementType="Ta"
                        id="a11"
                        x3="4.0187"
                        y3="0.1078"
                        z3="5.2348"/>
                  <atom elementType="Ta"
                        id="a12"
                        x3="6.3949"
                        y3="2.0355"
                        z3="3.9930"/>
                  <atom elementType="Ta"
                        id="a13"
                        x3="3.5305"
                        y3="3.4659"
                        z3="5.1200"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.1944"
                        y3="4.7202"
                        z3="6.3875"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.2525"
                        y3="-0.9018"
                        z3="3.5346"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.8926"
                        y3="-1.1952"
                        z3="6.4806"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.1710"
                        y3="2.2655"
                        z3="4.2339"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.5754"
                        y3="3.4114"
                        z3="5.1354"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.7738"
                        y3="-1.0125"
                        z3="0.5873"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.4372"
                        y3="1.9577"
                        z3="0.7598"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.3050"
                        y3="0.7535"
                        z3="2.4579"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.7200"
                        y3="4.6100"
                        z3="3.4427"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.0715"
                        y3="4.9137"
                        z3="0.5005"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.0996"
                        y3="3.4935"
                        z3="2.3244"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.5303"
                        y3="1.7535"
                        z3="6.2170"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.3805"
                        y3="2.8971"
                        z3="1.5961"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9346"
                        y3="-0.6602"
                        z3="3.9565"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3915"
                        y3="2.1231"
                        z3="7.1538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <formula concise="H3O19Ta6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1389.675999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-7-21(2)9-23(4)10-22(3,8-20)15-24(5,11-20,13-21,17-23)19-25(6,12-20,14-21,16-22)18-23/h7,10-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2s3;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5718,1.6863,2.997;2.392,.3005,1.8373;3.9806,1.8552,3.4938;2.0256,3.1211,1.7051;1.6636,2.9544,4.5205;1.8896,.1147,4.557;-.2026,1.4501,2.7493;5.9437,.5878,5.2705;4.4359,.2409,1.8564;3.9457,3.6171,1.7528;4.0187,.1078,5.2348;6.3949,2.0355,3.993;3.5305,3.4659,5.12;3.1944,4.7202,6.3875;4.2525,-.9018,3.5346;3.8926,-1.1952,6.4806;8.171,2.2655,4.2339;5.5754,3.4114,5.1354;4.7738,-1.0125,.5873;4.4372,1.9577,.7598;6.305,.7535,2.4579;3.72,4.61,3.4427;4.0715,4.9137,.5005;6.0996,3.4935,2.3244;3.5303,1.7535,6.217;6.3805,2.8971,1.5961;1.9346,-.6602,3.9565;3.3915,2.1231,7.1538;/R:/0/N:16,7,17,23,14,19,6,8,4,24,25,15,5,2,18,21,22,20,3,11,1,12,10,13,9/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3,10.3,11.3,24.6,25.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2669" startLine="2667">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2673" startLine="2671">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2682" startLine="2675">
                     <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">Apr01-2021 13:08:41</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">Apr01-2021 13:08:43</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">Apr01-2021 13:08:40</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">-9.08971264</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12071554</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02986035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12071554</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02986035</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06143080</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01077845</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="1.57492"
                                 y3="1.689972"
                                 z3="2.997046"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.397638"
                                 y3="0.305339"
                                 z3="1.846828"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.979073"
                                 y3="1.857411"
                                 z3="3.499768"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.033495"
                                 y3="3.115477"
                                 z3="1.708323"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.680844"
                                 y3="2.957537"
                                 z3="4.520647"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.900803"
                                 y3="0.128701"
                                 z3="4.559663"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.191835"
                                 y3="1.455351"
                                 z3="2.753046"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.924819"
                                 y3="0.595028"
                                 z3="5.266784"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.43521"
                                 y3="0.242195"
                                 z3="1.855278"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.947151"
                                 y3="3.613876"
                                 z3="1.745415"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.021821"
                                 y3="0.100445"
                                 z3="5.222147"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.391229"
                                 y3="2.037768"
                                 z3="3.98923"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.53252"
                                 y3="3.486051"
                                 z3="5.102233"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.197814"
                                 y3="4.71113"
                                 z3="6.375734"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.255533"
                                 y3="-0.893508"
                                 z3="3.539669"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.900937"
                                 y3="-1.182325"
                                 z3="6.457564"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.157273"
                                 y3="2.264197"
                                 z3="4.238392"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.56217"
                                 y3="3.410015"
                                 z3="5.129139"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.772882"
                                 y3="-1.008393"
                                 z3="0.595501"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.435705"
                                 y3="1.953461"
                                 z3="0.76665"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.295949"
                                 y3="0.756773"
                                 z3="2.463562"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.721383"
                                 y3="4.609267"
                                 z3="3.433985"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.06944"
                                 y3="4.900241"
                                 z3="0.494133"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.092993"
                                 y3="3.489936"
                                 z3="2.325731"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.519786"
                                 y3="1.760926"
                                 z3="6.244389"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.382896"
                                 y3="2.898532"
                                 z3="1.595655"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.93803"
                                 y3="-0.650266"
                                 z3="3.962454"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.389485"
                                 y3="2.061622"
                                 z3="7.166685"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-7-21(2)9-23(4)10-22(3,8-20)15-24(5,11-20,13-21,17-23)19-25(6,12-20,14-21,16-22)18-23/h7,10-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2s3;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5749,1.69,2.997;2.3976,.3053,1.8468;3.9791,1.8574,3.4998;2.0335,3.1155,1.7083;1.6808,2.9575,4.5206;1.9008,.1287,4.5597;-.1918,1.4554,2.753;5.9248,.595,5.2668;4.4352,.2422,1.8553;3.9472,3.6139,1.7454;4.0218,.1004,5.2221;6.3912,2.0378,3.9892;3.5325,3.4861,5.1022;3.1978,4.7111,6.3757;4.2555,-.8935,3.5397;3.9009,-1.1823,6.4576;8.1573,2.2642,4.2384;5.5622,3.41,5.1291;4.7729,-1.0084,.5955;4.4357,1.9535,.7667;6.2959,.7568,2.4636;3.7214,4.6093,3.434;4.0694,4.9002,.4941;6.093,3.4899,2.3257;3.5198,1.7609,6.2444;6.3829,2.8985,1.5957;1.938,-.6503,3.9625;3.3895,2.0616,7.1667;/R:/0/N:16,7,17,23,14,19,6,8,4,24,25,15,5,2,18,21,22,20,3,11,1,12,10,13,9/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.3,10.3,11.3,24.6,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.10247818</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08012835</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01876824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08012835</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01876824</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11761241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02049753</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="1.582676"
                                 y3="1.696423"
                                 z3="2.996997"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.409376"
                                 y3="0.311763"
                                 z3="1.863369"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9763"
                                 y3="1.860774"
                                 z3="3.51254"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.048606"
                                 y3="3.106034"
                                 z3="1.71322"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.712652"
                                 y3="2.963009"
                                 z3="4.520449"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.922267"
                                 y3="0.156647"
                                 z3="4.564828"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.181111"
                                 y3="1.46394"
                                 z3="2.758499"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.892144"
                                 y3="0.610592"
                                 z3="5.25975"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.434098"
                                 y3="0.244282"
                                 z3="1.850115"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.951023"
                                 y3="3.607228"
                                 z3="1.72976"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.02876"
                                 y3="0.082841"
                                 z3="5.191328"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.383491"
                                 y3="2.042363"
                                 z3="3.978995"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.537783"
                                 y3="3.529084"
                                 z3="5.061638"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201533"
                                 y3="4.711884"
                                 z3="6.362309"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.262524"
                                 y3="-0.886348"
                                 z3="3.544705"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.915621"
                                 y3="-1.181102"
                                 z3="6.430396"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.142442"
                                 y3="2.263576"
                                 z3="4.246284"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.538672"
                                 y3="3.407873"
                                 z3="5.116397"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.773489"
                                 y3="-1.007376"
                                 z3="0.600466"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.434001"
                                 y3="1.944626"
                                 z3="0.77687"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.280061"
                                 y3="0.760393"
                                 z3="2.47286"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.723152"
                                 y3="4.615274"
                                 z3="3.415463"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.066598"
                                 y3="4.879691"
                                 z3="0.47172"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.079278"
                                 y3="3.485149"
                                 z3="2.329614"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.50154"
                                 y3="1.775256"
                                 z3="6.289507"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.391814"
                                 y3="2.911016"
                                 z3="1.59539"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.933511"
                                 y3="-0.632141"
                                 z3="3.979121"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.377661"
                                 y3="1.944009"
                                 z3="7.223062"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5827,1.6964,2.997;2.4094,.3118,1.8634;3.9763,1.8608,3.5125;2.0486,3.106,1.7132;1.7127,2.963,4.5204;1.9223,.1566,4.5648;-.1811,1.4639,2.7585;5.8921,.6106,5.2598;4.4341,.2443,1.8501;3.951,3.6072,1.7298;4.0288,.0828,5.1913;6.3835,2.0424,3.979;3.5378,3.5291,5.0616;3.2015,4.7119,6.3623;4.2625,-.8863,3.5447;3.9156,-1.1811,6.4304;8.1424,2.2636,4.2463;5.5387,3.4079,5.1164;4.7735,-1.0074,.6005;4.434,1.9446,.7769;6.2801,.7604,2.4729;3.7232,4.6153,3.4155;4.0666,4.8797,.4717;6.0793,3.4851,2.3296;3.5015,1.7753,6.2895;6.3918,2.911,1.5954;1.9335,-.6321,3.9791;3.3777,1.944,7.2231;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11352055</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03849937</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00930986</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03849937</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00930986</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05792598</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01015598</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="1.587185"
                                 y3="1.698246"
                                 z3="2.998882"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.414972"
                                 y3="0.311599"
                                 z3="1.870245"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.975089"
                                 y3="1.861352"
                                 z3="3.521639"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.054767"
                                 y3="3.103668"
                                 z3="1.715291"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.721711"
                                 y3="2.965044"
                                 z3="4.52007"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.929187"
                                 y3="0.167669"
                                 z3="4.568899"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.179648"
                                 y3="1.466171"
                                 z3="2.761235"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.884499"
                                 y3="0.619066"
                                 z3="5.259762"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.433805"
                                 y3="0.244857"
                                 z3="1.846477"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.953417"
                                 y3="3.604476"
                                 z3="1.723266"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.031749"
                                 y3="0.072066"
                                 z3="5.175309"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.379564"
                                 y3="2.0446"
                                 z3="3.974627"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.540686"
                                 y3="3.552737"
                                 z3="5.040901"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201767"
                                 y3="4.728289"
                                 z3="6.358092"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.266285"
                                 y3="-0.894273"
                                 z3="3.540956"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.919847"
                                 y3="-1.193136"
                                 z3="6.428124"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.140906"
                                 y3="2.264437"
                                 z3="4.248743"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.532503"
                                 y3="3.408516"
                                 z3="5.112689"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.774806"
                                 y3="-1.008466"
                                 z3="0.596647"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.434422"
                                 y3="1.941019"
                                 z3="0.779611"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.274658"
                                 y3="0.759304"
                                 z3="2.477145"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.722806"
                                 y3="4.627201"
                                 z3="3.405162"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.066472"
                                 y3="4.871383"
                                 z3="0.457838"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.072385"
                                 y3="3.485332"
                                 z3="2.334298"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.496324"
                                 y3="1.781942"
                                 z3="6.297896"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.401465"
                                 y3="2.92656"
                                 z3="1.595701"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.916082"
                                 y3="-0.628982"
                                 z3="3.993862"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.372253"
                                 y3="1.886083"
                                 z3="7.252284"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5872,1.6982,2.9989;2.415,.3116,1.8702;3.9751,1.8614,3.5216;2.0548,3.1037,1.7153;1.7217,2.965,4.5201;1.9292,.1677,4.5689;-.1796,1.4662,2.7612;5.8845,.6191,5.2598;4.4338,.2449,1.8465;3.9534,3.6045,1.7233;4.0317,.0721,5.1753;6.3796,2.0446,3.9746;3.5407,3.5527,5.0409;3.2018,4.7283,6.3581;4.2663,-.8943,3.541;3.9198,-1.1931,6.4281;8.1409,2.2644,4.2487;5.5325,3.4085,5.1127;4.7748,-1.0085,.5966;4.4344,1.941,.7796;6.2747,.7593,2.4771;3.7228,4.6272,3.4052;4.0665,4.8714,.4578;6.0724,3.4853,2.3343;3.4963,1.7819,6.2979;6.4015,2.9266,1.5957;1.9161,-.629,3.9939;3.3723,1.8861,7.2523;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11625421</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01480575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00492123</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01480575</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00492123</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06857075</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01335234</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="1.592818"
                                 y3="1.698057"
                                 z3="3.006187"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.42068"
                                 y3="0.307828"
                                 z3="1.877873"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.973773"
                                 y3="1.860242"
                                 z3="3.538179"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.060059"
                                 y3="3.103545"
                                 z3="1.719301"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.722633"
                                 y3="2.967546"
                                 z3="4.520804"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.931277"
                                 y3="0.174117"
                                 z3="4.577614"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.177953"
                                 y3="1.465667"
                                 z3="2.767056"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.885666"
                                 y3="0.62695"
                                 z3="5.265781"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.43373"
                                 y3="0.244782"
                                 z3="1.842819"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.95643"
                                 y3="3.602052"
                                 z3="1.719322"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.033863"
                                 y3="0.057445"
                                 z3="5.159458"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.374803"
                                 y3="2.046451"
                                 z3="3.97395"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.543929"
                                 y3="3.581995"
                                 z3="5.020106"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.202119"
                                 y3="4.762241"
                                 z3="6.346607"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.271043"
                                 y3="-0.916554"
                                 z3="3.531226"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.920279"
                                 y3="-1.208933"
                                 z3="6.429337"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.141197"
                                 y3="2.265952"
                                 z3="4.250024"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.532259"
                                 y3="3.41272"
                                 z3="5.114071"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.7765"
                                 y3="-1.0076"
                                 z3="0.588367"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.436286"
                                 y3="1.93852"
                                 z3="0.780942"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.27123"
                                 y3="0.754632"
                                 z3="2.483434"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.720875"
                                 y3="4.651283"
                                 z3="3.393736"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.068069"
                                 y3="4.861069"
                                 z3="0.443452"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.064116"
                                 y3="3.488645"
                                 z3="2.34552"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.495804"
                                 y3="1.787601"
                                 z3="6.286719"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.419297"
                                 y3="2.957782"
                                 z3="1.599315"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.874727"
                                 y3="-0.634785"
                                 z3="4.023507"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.374454"
                                 y3="1.817512"
                                 z3="7.250943"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5928,1.6981,3.0062;2.4207,.3078,1.8779;3.9738,1.8602,3.5382;2.0601,3.1035,1.7193;1.7226,2.9675,4.5208;1.9313,.1741,4.5776;-.178,1.4657,2.7671;5.8857,.627,5.2658;4.4337,.2448,1.8428;3.9564,3.6021,1.7193;4.0339,.0574,5.1595;6.3748,2.0465,3.9739;3.5439,3.582,5.0201;3.2021,4.7622,6.3466;4.271,-.9166,3.5312;3.9203,-1.2089,6.4293;8.1412,2.266,4.25;5.5323,3.4127,5.1141;4.7765,-1.0076,.5884;4.4363,1.9385,.7809;6.2712,.7546,2.4834;3.7209,4.6513,3.3937;4.0681,4.8611,.4435;6.0641,3.4886,2.3455;3.4958,1.7876,6.2867;6.4193,2.9578,1.5993;1.8747,-.6348,4.0235;3.3745,1.8175,7.2509;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11806943</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01145537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01145537</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349878</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04064824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01079421</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="1.596837"
                                 y3="1.695909"
                                 z3="3.014827"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.423953"
                                 y3="0.304531"
                                 z3="1.88151"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.973108"
                                 y3="1.857691"
                                 z3="3.552645"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.062652"
                                 y3="3.104133"
                                 z3="1.723237"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.717788"
                                 y3="2.970578"
                                 z3="4.521361"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.928421"
                                 y3="0.17229"
                                 z3="4.585492"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.173357"
                                 y3="1.46229"
                                 z3="2.772982"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.890923"
                                 y3="0.62698"
                                 z3="5.271495"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.434138"
                                 y3="0.243984"
                                 z3="1.840422"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.958392"
                                 y3="3.600791"
                                 z3="1.718755"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.033866"
                                 y3="0.046959"
                                 z3="5.151944"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.371395"
                                 y3="2.046101"
                                 z3="3.977647"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.545809"
                                 y3="3.599974"
                                 z3="5.010774"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.203535"
                                 y3="4.788592"
                                 z3="6.329888"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.274643"
                                 y3="-0.935458"
                                 z3="3.523487"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.916621"
                                 y3="-1.213806"
                                 z3="6.427754"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.139258"
                                 y3="2.2663"
                                 z3="4.24861"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.535168"
                                 y3="3.417824"
                                 z3="5.118604"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.777452"
                                 y3="-1.003062"
                                 z3="0.581285"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.438469"
                                 y3="1.938513"
                                 z3="0.779765"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.270392"
                                 y3="0.750386"
                                 z3="2.487815"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.718991"
                                 y3="4.669934"
                                 z3="3.3879"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.070471"
                                 y3="4.852711"
                                 z3="0.437465"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.058411"
                                 y3="3.49305"
                                 z3="2.35708"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.499058"
                                 y3="1.788161"
                                 z3="6.263857"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.436066"
                                 y3="2.988195"
                                 z3="1.604357"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.834079"
                                 y3="-0.646566"
                                 z3="4.052583"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.383423"
                                 y3="1.779776"
                                 z3="7.23211"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5968,1.6959,3.0148;2.424,.3045,1.8815;3.9731,1.8577,3.5526;2.0627,3.1041,1.7232;1.7178,2.9706,4.5214;1.9284,.1723,4.5855;-.1734,1.4623,2.773;5.8909,.627,5.2715;4.4341,.244,1.8404;3.9584,3.6008,1.7188;4.0339,.047,5.1519;6.3714,2.0461,3.9776;3.5458,3.6,5.0108;3.2035,4.7886,6.3299;4.2746,-.9355,3.5235;3.9166,-1.2138,6.4278;8.1393,2.2663,4.2486;5.5352,3.4178,5.1186;4.7775,-1.0031,.5813;4.4385,1.9385,.7798;6.2704,.7504,2.4878;3.719,4.6699,3.3879;4.0705,4.8527,.4375;6.0584,3.4931,2.3571;3.4991,1.7882,6.2639;6.4361,2.9882,1.6044;1.8341,-.6466,4.0526;3.3834,1.7798,7.2321;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11885746</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01195876</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00283736</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01195876</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00283736</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03213244</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00817963</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="1.599534"
                                 y3="1.692901"
                                 z3="3.022677"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.426006"
                                 y3="0.304418"
                                 z3="1.880648"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.972952"
                                 y3="1.854024"
                                 z3="3.562239"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.06394"
                                 y3="3.103317"
                                 z3="1.726245"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.712425"
                                 y3="2.975268"
                                 z3="4.520751"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.923266"
                                 y3="0.166616"
                                 z3="4.591215"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.167726"
                                 y3="1.456632"
                                 z3="2.777356"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.894981"
                                 y3="0.619122"
                                 z3="5.273173"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.435228"
                                 y3="0.242523"
                                 z3="1.838196"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.959155"
                                 y3="3.59995"
                                 z3="1.718641"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.032311"
                                 y3="0.041077"
                                 z3="5.1508"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.368803"
                                 y3="2.043478"
                                 z3="3.98392"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.546469"
                                 y3="3.606202"
                                 z3="5.011194"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.204587"
                                 y3="4.801744"
                                 z3="6.316383"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.277194"
                                 y3="-0.943046"
                                 z3="3.520564"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.910236"
                                 y3="-1.211411"
                                 z3="6.426358"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.135834"
                                 y3="2.265579"
                                 z3="4.245739"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.537121"
                                 y3="3.422114"
                                 z3="5.123321"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.778536"
                                 y3="-0.997712"
                                 z3="0.575025"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.440621"
                                 y3="1.939888"
                                 z3="0.776614"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.270241"
                                 y3="0.74917"
                                 z3="2.489281"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.718108"
                                 y3="4.676307"
                                 z3="3.387423"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.072834"
                                 y3="4.848199"
                                 z3="0.436307"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.0545"
                                 y3="3.497344"
                                 z3="2.366778"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.502125"
                                 y3="1.784591"
                                 z3="6.24029"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.449965"
                                 y3="3.0135"
                                 z3="1.609941"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.801946"
                                 y3="-0.659899"
                                 z3="4.077353"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.39877"
                                 y3="1.774863"
                                 z3="7.20722"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5995,1.6929,3.0227;2.426,.3044,1.8806;3.973,1.854,3.5622;2.0639,3.1033,1.7262;1.7124,2.9753,4.5208;1.9233,.1666,4.5912;-.1677,1.4566,2.7774;5.895,.6191,5.2732;4.4352,.2425,1.8382;3.9592,3.6,1.7186;4.0323,.0411,5.1508;6.3688,2.0435,3.9839;3.5465,3.6062,5.0112;3.2046,4.8017,6.3164;4.2772,-.943,3.5206;3.9102,-1.2114,6.4264;8.1358,2.2656,4.2457;5.5371,3.4221,5.1233;4.7785,-.9977,.575;4.4406,1.9399,.7766;6.2702,.7492,2.4893;3.7181,4.6763,3.3874;4.0728,4.8482,.4363;6.0545,3.4973,2.3668;3.5021,1.7846,6.2403;6.45,3.0135,1.6099;1.8019,-.6599,4.0774;3.3988,1.7749,7.2072;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11926886</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00559898</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00559898</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145698</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02037771</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00528483</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="1.602127"
                                 y3="1.690877"
                                 z3="3.027248"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.429199"
                                 y3="0.307613"
                                 z3="1.877507"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.972616"
                                 y3="1.850405"
                                 z3="3.566608"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.065984"
                                 y3="3.100624"
                                 z3="1.72748"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.711664"
                                 y3="2.980033"
                                 z3="4.519203"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.920328"
                                 y3="0.165179"
                                 z3="4.59432"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.164031"
                                 y3="1.451184"
                                 z3="2.779026"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.894328"
                                 y3="0.611334"
                                 z3="5.271538"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.436731"
                                 y3="0.241015"
                                 z3="1.834566"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.959492"
                                 y3="3.598722"
                                 z3="1.715341"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.030901"
                                 y3="0.037654"
                                 z3="5.149501"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.365654"
                                 y3="2.040459"
                                 z3="3.988444"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.546734"
                                 y3="3.607979"
                                 z3="5.01265"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.203742"
                                 y3="4.805487"
                                 z3="6.31465"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279006"
                                 y3="-0.940867"
                                 z3="3.519866"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.904823"
                                 y3="-1.211299"
                                 z3="6.427507"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.13275"
                                 y3="2.264625"
                                 z3="4.244185"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.535527"
                                 y3="3.423421"
                                 z3="5.125679"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.780769"
                                 y3="-0.99603"
                                 z3="0.569026"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.442459"
                                 y3="1.940486"
                                 z3="0.773591"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.268593"
                                 y3="0.751437"
                                 z3="2.488362"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.718345"
                                 y3="4.672426"
                                 z3="3.387274"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.073792"
                                 y3="4.84717"
                                 z3="0.433285"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.050626"
                                 y3="3.499971"
                                 z3="2.372354"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.501327"
                                 y3="1.781883"
                                 z3="6.228936"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.460178"
                                 y3="3.030619"
                                 z3="1.614253"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.781569"
                                 y3="-0.667513"
                                 z3="4.095849"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.414732"
                                 y3="1.781863"
                                 z3="7.197403"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6021,1.6909,3.0272;2.4292,.3076,1.8775;3.9726,1.8504,3.5666;2.066,3.1006,1.7275;1.7117,2.98,4.5192;1.9203,.1652,4.5943;-.164,1.4512,2.779;5.8943,.6113,5.2715;4.4367,.241,1.8346;3.9595,3.5987,1.7153;4.0309,.0377,5.1495;6.3657,2.0405,3.9884;3.5467,3.608,5.0126;3.2037,4.8055,6.3147;4.279,-.9409,3.5199;3.9048,-1.2113,6.4275;8.1327,2.2646,4.2442;5.5355,3.4234,5.1257;4.7808,-.996,.569;4.4425,1.9405,.7736;6.2686,.7514,2.4884;3.7183,4.6724,3.3873;4.0738,4.8472,.4333;6.0506,3.5,2.3724;3.5013,1.7819,6.2289;6.4602,3.0306,1.6143;1.7816,-.6675,4.0958;3.4147,1.7819,7.1974;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11944125</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422793</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113451</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422793</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01890841</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00505160</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="1.605196"
                                 y3="1.689176"
                                 z3="3.030477"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.433463"
                                 y3="0.311461"
                                 z3="1.873716"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.971828"
                                 y3="1.846495"
                                 z3="3.569878"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.068514"
                                 y3="3.097585"
                                 z3="1.727913"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.712452"
                                 y3="2.984284"
                                 z3="4.517197"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.918319"
                                 y3="0.166355"
                                 z3="4.596541"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.160738"
                                 y3="1.445881"
                                 z3="2.779767"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.89242"
                                 y3="0.605231"
                                 z3="5.27025"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.43847"
                                 y3="0.239373"
                                 z3="1.829819"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.959968"
                                 y3="3.597351"
                                 z3="1.710122"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.029566"
                                 y3="0.034456"
                                 z3="5.146996"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.361515"
                                 y3="2.037542"
                                 z3="3.991987"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.546766"
                                 y3="3.609692"
                                 z3="5.013303"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.202121"
                                 y3="4.806975"
                                 z3="6.317431"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.280522"
                                 y3="-0.937629"
                                 z3="3.518137"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.899831"
                                 y3="-1.213754"
                                 z3="6.428346"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.129363"
                                 y3="2.263637"
                                 z3="4.243698"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.532902"
                                 y3="3.423244"
                                 z3="5.127822"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.783767"
                                 y3="-0.99659"
                                 z3="0.5630"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.444379"
                                 y3="1.940519"
                                 z3="0.770707"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.266223"
                                 y3="0.75461"
                                 z3="2.486895"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.718646"
                                 y3="4.666394"
                                 z3="3.386014"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.073803"
                                 y3="4.847118"
                                 z3="0.428531"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.046134"
                                 y3="3.502417"
                                 z3="2.37675"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498361"
                                 y3="1.780275"
                                 z3="6.223428"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.469724"
                                 y3="3.046071"
                                 z3="1.618803"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.762808"
                                 y3="-0.672197"
                                 z3="4.113743"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.433641"
                                 y3="1.790787"
                                 z3="7.194381"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6052,1.6892,3.0305;2.4335,.3115,1.8737;3.9718,1.8465,3.5699;2.0685,3.0976,1.7279;1.7125,2.9843,4.5172;1.9183,.1664,4.5965;-.1607,1.4459,2.7798;5.8924,.6052,5.2702;4.4385,.2394,1.8298;3.96,3.5974,1.7101;4.0296,.0345,5.147;6.3615,2.0375,3.992;3.5468,3.6097,5.0133;3.2021,4.807,6.3174;4.2805,-.9376,3.5181;3.8998,-1.2138,6.4283;8.1294,2.2636,4.2437;5.5329,3.4232,5.1278;4.7838,-.9966,.563;4.4444,1.9405,.7707;6.2662,.7546,2.4869;3.7186,4.6664,3.386;4.0738,4.8471,.4285;6.0461,3.5024,2.3767;3.4984,1.7803,6.2234;6.4697,3.0461,1.6188;1.7628,-.6722,4.1137;3.4336,1.7908,7.1944;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11954809</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311359</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097370</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311359</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097370</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02039380</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00404814</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="1.60771"
                                 y3="1.688066"
                                 z3="3.031312"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.437144"
                                 y3="0.31368"
                                 z3="1.87035"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.970521"
                                 y3="1.843221"
                                 z3="3.571907"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.070236"
                                 y3="3.096079"
                                 z3="1.727285"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.712631"
                                 y3="2.985966"
                                 z3="4.515629"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.917079"
                                 y3="0.168909"
                                 z3="4.597101"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.158206"
                                 y3="1.442447"
                                 z3="2.779224"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.891199"
                                 y3="0.60306"
                                 z3="5.271548"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.439879"
                                 y3="0.237971"
                                 z3="1.825646"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.960588"
                                 y3="3.596844"
                                 z3="1.705226"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.028392"
                                 y3="0.03259"
                                 z3="5.144468"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.357396"
                                 y3="2.035782"
                                 z3="3.993819"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.545974"
                                 y3="3.610665"
                                 z3="5.013706"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.200458"
                                 y3="4.80598"
                                 z3="6.321378"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.28098"
                                 y3="-0.937078"
                                 z3="3.51489"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.896469"
                                 y3="-1.217283"
                                 z3="6.426018"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.125848"
                                 y3="2.263008"
                                 z3="4.244626"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.530964"
                                 y3="3.42193"
                                 z3="5.130185"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.786636"
                                 y3="-0.999009"
                                 z3="0.559488"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.4460"
                                 y3="1.940296"
                                 z3="0.768751"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.264431"
                                 y3="0.756763"
                                 z3="2.485905"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.718419"
                                 y3="4.66231"
                                 z3="3.384193"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.072873"
                                 y3="4.847977"
                                 z3="0.424354"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.04262"
                                 y3="3.504365"
                                 z3="2.379018"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.494661"
                                 y3="1.779962"
                                 z3="6.224348"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.475917"
                                 y3="3.055187"
                                 z3="1.622487"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.749114"
                                 y3="-0.673615"
                                 z3="4.12591"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.454035"
                                 y3="1.800689"
                                 z3="7.196879"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6077,1.6881,3.0313;2.4371,.3137,1.8703;3.9705,1.8432,3.5719;2.0702,3.0961,1.7273;1.7126,2.986,4.5156;1.9171,.1689,4.5971;-.1582,1.4424,2.7792;5.8912,.6031,5.2715;4.4399,.238,1.8256;3.9606,3.5968,1.7052;4.0284,.0326,5.1445;6.3574,2.0358,3.9938;3.546,3.6107,5.0137;3.2005,4.806,6.3214;4.281,-.9371,3.5149;3.8965,-1.2173,6.426;8.1258,2.263,4.2446;5.531,3.4219,5.1302;4.7866,-.999,.5595;4.446,1.9403,.7688;6.2644,.7568,2.4859;3.7184,4.6623,3.3842;4.0729,4.848,.4244;6.0426,3.5044,2.379;3.4947,1.78,6.2243;6.4759,3.0552,1.6225;1.7491,-.6736,4.1259;3.454,1.8007,7.1969;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11962857</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00340350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00340350</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097718</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04189821</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00724288</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="1.611721"
                                 y3="1.686347"
                                 z3="3.030591"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.442794"
                                 y3="0.315794"
                                 z3="1.864467"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.967605"
                                 y3="1.837505"
                                 z3="3.575104"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.072604"
                                 y3="3.09506"
                                 z3="1.725335"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.711819"
                                 y3="2.986284"
                                 z3="4.513274"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.915161"
                                 y3="0.173782"
                                 z3="4.596479"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.153993"
                                 y3="1.437674"
                                 z3="2.776717"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.889032"
                                 y3="0.601826"
                                 z3="5.276218"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.442061"
                                 y3="0.235508"
                                 z3="1.818925"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.961937"
                                 y3="3.597171"
                                 z3="1.697464"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.026017"
                                 y3="0.030312"
                                 z3="5.140065"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.349878"
                                 y3="2.033471"
                                 z3="3.996085"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.543353"
                                 y3="3.611064"
                                 z3="5.015015"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.19729"
                                 y3="4.801878"
                                 z3="6.328066"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.280894"
                                 y3="-0.938602"
                                 z3="3.508529"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.891376"
                                 y3="-1.22431"
                                 z3="6.417839"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.118804"
                                 y3="2.262081"
                                 z3="4.247429"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.527731"
                                 y3="3.41896"
                                 z3="5.135027"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.79158"
                                 y3="-1.004219"
                                 z3="0.555456"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.44865"
                                 y3="1.9401"
                                 z3="0.766069"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.262045"
                                 y3="0.759021"
                                 z3="2.48502"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.717507"
                                 y3="4.657002"
                                 z3="3.381527"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.070686"
                                 y3="4.850489"
                                 z3="0.418244"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.037384"
                                 y3="3.507643"
                                 z3="2.381591"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.487622"
                                 y3="1.779615"
                                 z3="6.230285"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.483847"
                                 y3="3.06597"
                                 z3="1.6285"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.728626"
                                 y3="-0.674331"
                                 z3="4.143138"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.495933"
                                 y3="1.823664"
                                 z3="7.203194"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6117,1.6863,3.0306;2.4428,.3158,1.8645;3.9676,1.8375,3.5751;2.0726,3.0951,1.7253;1.7118,2.9863,4.5133;1.9152,.1738,4.5965;-.154,1.4377,2.7767;5.889,.6018,5.2762;4.4421,.2355,1.8189;3.9619,3.5972,1.6975;4.026,.0303,5.1401;6.3499,2.0335,3.9961;3.5434,3.6111,5.015;3.1973,4.8019,6.3281;4.2809,-.9386,3.5085;3.8914,-1.2243,6.4178;8.1188,2.2621,4.2474;5.5277,3.419,5.135;4.7916,-1.0042,.5555;4.4486,1.9401,.7661;6.262,.759,2.485;3.7175,4.657,3.3815;4.0707,4.8505,.4182;6.0374,3.5076,2.3816;3.4876,1.7796,6.2303;6.4838,3.066,1.6285;1.7286,-.6743,4.1431;3.4959,1.8237,7.2032;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11973797</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00376333</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00376333</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110243</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04495911</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00675561</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="1.614506"
                                 y3="1.68492"
                                 z3="3.028406"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.445957"
                                 y3="0.315338"
                                 z3="1.859924"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.964649"
                                 y3="1.832553"
                                 z3="3.578817"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.074285"
                                 y3="3.095715"
                                 z3="1.723519"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.709126"
                                 y3="2.983857"
                                 z3="4.51251"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.913319"
                                 y3="0.176885"
                                 z3="4.595163"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.150574"
                                 y3="1.434627"
                                 z3="2.772753"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.886281"
                                 y3="0.601708"
                                 z3="5.281451"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.443397"
                                 y3="0.2335"
                                 z3="1.814594"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.96342"
                                 y3="3.598986"
                                 z3="1.693132"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.023385"
                                 y3="0.028549"
                                 z3="5.136105"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.34348"
                                 y3="2.032153"
                                 z3="3.997929"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.53968"
                                 y3="3.610614"
                                 z3="5.016477"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.193845"
                                 y3="4.798935"
                                 z3="6.330541"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.280389"
                                 y3="-0.942326"
                                 z3="3.504047"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.887158"
                                 y3="-1.230794"
                                 z3="6.407698"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.111917"
                                 y3="2.261513"
                                 z3="4.250748"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.524388"
                                 y3="3.417064"
                                 z3="5.139479"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.795413"
                                 y3="-1.007477"
                                 z3="0.553456"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.4507"
                                 y3="1.940665"
                                 z3="0.764873"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.260972"
                                 y3="0.758595"
                                 z3="2.486018"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.716145"
                                 y3="4.655518"
                                 z3="3.380784"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.069657"
                                 y3="4.85292"
                                 z3="0.414986"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.03405"
                                 y3="3.510187"
                                 z3="2.383748"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.482126"
                                 y3="1.778454"
                                 z3="6.235325"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.487842"
                                 y3="3.071221"
                                 z3="1.633473"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.713558"
                                 y3="-0.674885"
                                 z3="4.155059"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.540892"
                                 y3="1.847767"
                                 z3="7.204636"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6145,1.6849,3.0284;2.446,.3153,1.8599;3.9646,1.8326,3.5788;2.0743,3.0957,1.7235;1.7091,2.9839,4.5125;1.9133,.1769,4.5952;-.1506,1.4346,2.7728;5.8863,.6017,5.2815;4.4434,.2335,1.8146;3.9634,3.599,1.6931;4.0234,.0285,5.1361;6.3435,2.0322,3.9979;3.5397,3.6106,5.0165;3.1938,4.7989,6.3305;4.2804,-.9423,3.504;3.8872,-1.2308,6.4077;8.1119,2.2615,4.2507;5.5244,3.4171,5.1395;4.7954,-1.0075,.5535;4.4507,1.9407,.7649;6.261,.7586,2.486;3.7161,4.6555,3.3808;4.0697,4.8529,.415;6.034,3.5102,2.3837;3.4821,1.7785,6.2353;6.4878,3.0712,1.6335;1.7136,-.6749,4.1551;3.5409,1.8478,7.2046;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11981586</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00486874</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126801</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00486874</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126801</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08311363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01220543</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="1.618665"
                                 y3="1.682375"
                                 z3="3.023754"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.450012"
                                 y3="0.313254"
                                 z3="1.852813"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.95953"
                                 y3="1.823959"
                                 z3="3.585863"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.077284"
                                 y3="3.097248"
                                 z3="1.720896"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.704153"
                                 y3="2.977961"
                                 z3="4.511738"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.909996"
                                 y3="0.180716"
                                 z3="4.592893"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.145217"
                                 y3="1.430081"
                                 z3="2.764628"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.880064"
                                 y3="0.601139"
                                 z3="5.28968"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.445151"
                                 y3="0.230422"
                                 z3="1.808557"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.966101"
                                 y3="3.603121"
                                 z3="1.68817"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.018389"
                                 y3="0.025219"
                                 z3="5.129143"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.332981"
                                 y3="2.030093"
                                 z3="4.001425"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.53249"
                                 y3="3.608776"
                                 z3="5.019265"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.186798"
                                 y3="4.794484"
                                 z3="6.333255"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279438"
                                 y3="-0.949016"
                                 z3="3.497895"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.880134"
                                 y3="-1.242575"
                                 z3="6.390056"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.1003"
                                 y3="2.260649"
                                 z3="4.257095"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.517572"
                                 y3="3.414305"
                                 z3="5.147207"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.801422"
                                 y3="-1.010987"
                                 z3="0.550201"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.453883"
                                 y3="1.942379"
                                 z3="0.764304"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.259468"
                                 y3="0.756659"
                                 z3="2.488966"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.713695"
                                 y3="4.653984"
                                 z3="3.381397"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.069081"
                                 y3="4.857452"
                                 z3="0.411502"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.02927"
                                 y3="3.513717"
                                 z3="2.387859"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.47267"
                                 y3="1.775084"
                                 z3="6.244183"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.491942"
                                 y3="3.076876"
                                 z3="1.641694"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.690686"
                                 y3="-0.676307"
                                 z3="4.173496"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.624005"
                                 y3="1.895694"
                                 z3="7.197714"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6187,1.6824,3.0238;2.45,.3133,1.8528;3.9595,1.824,3.5859;2.0773,3.0972,1.7209;1.7042,2.978,4.5117;1.91,.1807,4.5929;-.1452,1.4301,2.7646;5.8801,.6011,5.2897;4.4452,.2304,1.8086;3.9661,3.6031,1.6882;4.0184,.0252,5.1291;6.333,2.0301,4.0014;3.5325,3.6088,5.0193;3.1868,4.7945,6.3333;4.2794,-.949,3.4979;3.8801,-1.2426,6.3901;8.1003,2.2606,4.2571;5.5176,3.4143,5.1472;4.8014,-1.011,.5502;4.4539,1.9424,.7643;6.2595,.7567,2.489;3.7137,4.654,3.3814;4.0691,4.8575,.4115;6.0293,3.5137,2.3879;3.4727,1.7751,6.2442;6.4919,3.0769,1.6417;1.6907,-.6763,4.1735;3.624,1.8957,7.1977;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11985172</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00711957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201274</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00711957</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201274</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02027843</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255215</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="1.618841"
                                 y3="1.682168"
                                 z3="3.022075"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.450127"
                                 y3="0.312181"
                                 z3="1.852198"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.958612"
                                 y3="1.822744"
                                 z3="3.587272"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.077846"
                                 y3="3.097622"
                                 z3="1.720484"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.703298"
                                 y3="2.976816"
                                 z3="4.511457"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.909356"
                                 y3="0.181281"
                                 z3="4.592775"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.144911"
                                 y3="1.429959"
                                 z3="2.762086"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.87774"
                                 y3="0.601451"
                                 z3="5.290703"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.445353"
                                 y3="0.23039"
                                 z3="1.808376"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.966488"
                                 y3="3.604327"
                                 z3="1.688151"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.017164"
                                 y3="0.024675"
                                 z3="5.127463"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.331447"
                                 y3="2.030189"
                                 z3="4.002187"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.530728"
                                 y3="3.60872"
                                 z3="5.018693"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.184965"
                                 y3="4.795148"
                                 z3="6.332378"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279741"
                                 y3="-0.949598"
                                 z3="3.497618"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.87877"
                                 y3="-1.244551"
                                 z3="6.38769"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.098596"
                                 y3="2.260887"
                                 z3="4.258863"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.51522"
                                 y3="3.414048"
                                 z3="5.147859"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.802637"
                                 y3="-1.010029"
                                 z3="0.549537"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.454243"
                                 y3="1.942927"
                                 z3="0.765088"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.259274"
                                 y3="0.756126"
                                 z3="2.49039"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.713342"
                                 y3="4.654177"
                                 z3="3.381485"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.069832"
                                 y3="4.858083"
                                 z3="0.411089"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.028784"
                                 y3="3.513365"
                                 z3="2.388747"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.46906"
                                 y3="1.774317"
                                 z3="6.246711"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.490825"
                                 y3="3.075562"
                                 z3="1.642711"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.688303"
                                 y3="-0.676504"
                                 z3="4.175891"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.644284"
                                 y3="1.90028"
                                 z3="7.195672"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6188,1.6822,3.0221;2.4501,.3122,1.8522;3.9586,1.8227,3.5873;2.0778,3.0976,1.7205;1.7033,2.9768,4.5115;1.9094,.1813,4.5928;-.1449,1.43,2.7621;5.8777,.6015,5.2907;4.4454,.2304,1.8084;3.9665,3.6043,1.6882;4.0172,.0247,5.1275;6.3314,2.0302,4.0022;3.5307,3.6087,5.0187;3.185,4.7951,6.3324;4.2797,-.9496,3.4976;3.8788,-1.2446,6.3877;8.0986,2.2609,4.2589;5.5152,3.414,5.1479;4.8026,-1.01,.5495;4.4542,1.9429,.7651;6.2593,.7561,2.4904;3.7133,4.6542,3.3815;4.0698,4.8581,.4111;6.0288,3.5134,2.3887;3.4691,1.7743,6.2467;6.4908,3.0756,1.6427;1.6883,-.6765,4.1759;3.6443,1.9003,7.1957;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11992330</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00733021</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200229</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00733021</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200229</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01821247</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00239388</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="1.619292"
                                 y3="1.681769"
                                 z3="3.02102"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.450606"
                                 y3="0.311686"
                                 z3="1.851209"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.957739"
                                 y3="1.821318"
                                 z3="3.588633"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.078464"
                                 y3="3.097707"
                                 z3="1.720093"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.702518"
                                 y3="2.976021"
                                 z3="4.511064"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.908548"
                                 y3="0.181761"
                                 z3="4.592689"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.144286"
                                 y3="1.429308"
                                 z3="2.760152"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.875943"
                                 y3="0.601156"
                                 z3="5.291662"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.445648"
                                 y3="0.230107"
                                 z3="1.807768"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.966868"
                                 y3="3.605194"
                                 z3="1.687707"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.016009"
                                 y3="0.024069"
                                 z3="5.126163"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.32977"
                                 y3="2.029933"
                                 z3="4.003157"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.529235"
                                 y3="3.608446"
                                 z3="5.018785"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.183293"
                                 y3="4.795238"
                                 z3="6.332262"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279827"
                                 y3="-0.950076"
                                 z3="3.497094"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.877222"
                                 y3="-1.246406"
                                 z3="6.385561"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.09681"
                                 y3="2.260939"
                                 z3="4.260306"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.513344"
                                 y3="3.413749"
                                 z3="5.148932"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.803804"
                                 y3="-1.009675"
                                 z3="0.548681"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.454754"
                                 y3="1.943373"
                                 z3="0.76543"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.258951"
                                 y3="0.755917"
                                 z3="2.49132"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.712947"
                                 y3="4.65375"
                                 z3="3.381644"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.070273"
                                 y3="4.858797"
                                 z3="0.410597"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.028032"
                                 y3="3.513502"
                                 z3="2.389762"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.466323"
                                 y3="1.773538"
                                 z3="6.248345"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.490829"
                                 y3="3.075864"
                                 z3="1.644084"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.684703"
                                 y3="-0.67691"
                                 z3="4.17919"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.662496"
                                 y3="1.906686"
                                 z3="7.192343"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6193,1.6818,3.021;2.4506,.3117,1.8512;3.9577,1.8213,3.5886;2.0785,3.0977,1.7201;1.7025,2.976,4.5111;1.9085,.1818,4.5927;-.1443,1.4293,2.7602;5.8759,.6012,5.2917;4.4456,.2301,1.8078;3.9669,3.6052,1.6877;4.016,.0241,5.1262;6.3298,2.0299,4.0032;3.5292,3.6084,5.0188;3.1833,4.7952,6.3323;4.2798,-.9501,3.4971;3.8772,-1.2464,6.3856;8.0968,2.2609,4.2603;5.5133,3.4137,5.1489;4.8038,-1.0097,.5487;4.4548,1.9434,.7654;6.259,.7559,2.4913;3.7129,4.6537,3.3816;4.0703,4.8588,.4106;6.028,3.5135,2.3898;3.4663,1.7735,6.2483;6.4908,3.0759,1.6441;1.6847,-.6769,4.1792;3.6625,1.9067,7.1923;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.11996352</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00754095</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00205286</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00754095</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00205286</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04191753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00567638</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="1.620565"
                                 y3="1.680662"
                                 z3="3.019012"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.452166"
                                 y3="0.311004"
                                 z3="1.848505"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.955605"
                                 y3="1.81779"
                                 z3="3.591655"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.079777"
                                 y3="3.097736"
                                 z3="1.719082"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.700509"
                                 y3="2.974255"
                                 z3="4.51009"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.906441"
                                 y3="0.183046"
                                 z3="4.592452"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.142573"
                                 y3="1.427388"
                                 z3="2.75625"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.872571"
                                 y3="0.600417"
                                 z3="5.294576"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.446476"
                                 y3="0.229225"
                                 z3="1.805869"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.967731"
                                 y3="3.606912"
                                 z3="1.686047"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.013339"
                                 y3="0.022753"
                                 z3="5.123503"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.325558"
                                 y3="2.029091"
                                 z3="4.005615"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.525869"
                                 y3="3.607596"
                                 z3="5.019648"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.179534"
                                 y3="4.794532"
                                 z3="6.332794"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279633"
                                 y3="-0.951597"
                                 z3="3.495094"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.873454"
                                 y3="-1.250521"
                                 z3="6.380252"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.092334"
                                 y3="2.260868"
                                 z3="4.263763"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.509552"
                                 y3="3.412756"
                                 z3="5.152195"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.806608"
                                 y3="-1.009762"
                                 z3="0.546768"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.456142"
                                 y3="1.94425"
                                 z3="0.765771"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.258104"
                                 y3="0.75576"
                                 z3="2.493079"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.711823"
                                 y3="4.652354"
                                 z3="3.381765"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.070799"
                                 y3="4.86062"
                                 z3="0.40926"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.025972"
                                 y3="3.514298"
                                 z3="2.392273"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.460665"
                                 y3="1.771937"
                                 z3="6.252279"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.491942"
                                 y3="3.077814"
                                 z3="1.647893"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.674953"
                                 y3="-0.677602"
                                 z3="4.187659"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.704414"
                                 y3="1.923177"
                                 z3="7.1825"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6206,1.6807,3.019;2.4522,.311,1.8485;3.9556,1.8178,3.5917;2.0798,3.0977,1.7191;1.7005,2.9743,4.5101;1.9064,.183,4.5925;-.1426,1.4274,2.7563;5.8726,.6004,5.2946;4.4465,.2292,1.8059;3.9677,3.6069,1.686;4.0133,.0228,5.1235;6.3256,2.0291,4.0056;3.5259,3.6076,5.0196;3.1795,4.7945,6.3328;4.2796,-.9516,3.4951;3.8735,-1.2505,6.3803;8.0923,2.2609,4.2638;5.5096,3.4128,5.1522;4.8066,-1.0098,.5468;4.4561,1.9443,.7658;6.2581,.7558,2.4931;3.7118,4.6524,3.3818;4.0708,4.8606,.4093;6.026,3.5143,2.3923;3.4607,1.7719,6.2523;6.4919,3.0778,1.6479;1.675,-.6776,4.1877;3.7044,1.9232,7.1825;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12004206</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00803574</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00226360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00803574</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00226360</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16639861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02350387</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="1.622712"
                                 y3="1.676092"
                                 z3="3.010195"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.454981"
                                 y3="0.306947"
                                 z3="1.840582"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.948329"
                                 y3="1.805119"
                                 z3="3.602541"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.083803"
                                 y3="3.097368"
                                 z3="1.716941"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.693139"
                                 y3="2.964814"
                                 z3="4.506843"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.897366"
                                 y3="0.183707"
                                 z3="4.59259"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.138908"
                                 y3="1.421699"
                                 z3="2.740007"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.858529"
                                 y3="0.596332"
                                 z3="5.303241"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.448557"
                                 y3="0.227876"
                                 z3="1.80263"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.969977"
                                 y3="3.614885"
                                 z3="1.686037"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="4.002258"
                                 y3="0.017499"
                                 z3="5.114979"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.31272"
                                 y3="2.025912"
                                 z3="4.016883"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.512087"
                                 y3="3.600481"
                                 z3="5.024094"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.163294"
                                 y3="4.791969"
                                 z3="6.332964"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.278267"
                                 y3="-0.956398"
                                 z3="3.489664"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.859633"
                                 y3="-1.265137"
                                 z3="6.364447"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.07851"
                                 y3="2.26031"
                                 z3="4.279618"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.493898"
                                 y3="3.408492"
                                 z3="5.165798"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.815605"
                                 y3="-1.004038"
                                 z3="0.539125"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.460332"
                                 y3="1.949239"
                                 z3="0.771022"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.255608"
                                 y3="0.754719"
                                 z3="2.50162"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.707149"
                                 y3="4.647057"
                                 z3="3.385743"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.075264"
                                 y3="4.868975"
                                 z3="0.410306"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.020649"
                                 y3="3.513861"
                                 z3="2.403536"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.439165"
                                 y3="1.762948"
                                 z3="6.270162"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.489248"
                                 y3="3.075746"
                                 z3="1.661637"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.64698"
                                 y3="-0.682317"
                                 z3="4.212005"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.870813"
                                 y3="2.002603"
                                 z3="7.11044"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-7-21(2)10-22(3,8-20)14-24(5,12-20)15-23(4,9-20,11-21)17-25(6,13-21,16-22,18-24)19-24/h8,17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s3s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6227,1.6761,3.0102;2.455,.3069,1.8406;3.9483,1.8051,3.6025;2.0838,3.0974,1.7169;1.6931,2.9648,4.5068;1.8974,.1837,4.5926;-.1389,1.4217,2.74;5.8585,.5963,5.3032;4.4486,.2279,1.8026;3.97,3.6149,1.686;4.0023,.0175,5.115;6.3127,2.0259,4.0169;3.5121,3.6005,5.0241;3.1633,4.792,6.333;4.2783,-.9564,3.4897;3.8596,-1.2651,6.3644;8.0785,2.2603,4.2796;5.4939,3.4085,5.1658;4.8156,-1.004,.5391;4.4603,1.9492,.771;6.2556,.7547,2.5016;3.7071,4.6471,3.3857;4.0753,4.869,.4103;6.0206,3.5139,2.4035;3.4392,1.7629,6.2702;6.4892,3.0757,1.6616;1.647,-.6823,4.212;3.8708,2.0026,7.1104;/R:/0/N:23,19,17,7,14,16,20,24,4,21,2,22,15,18,5,8,6,25,3,10,9,12,1,13,11/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.3,17.3,18.3,24.6,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12013185</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01355436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00297610</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01355436</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00297610</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07068169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01036586</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="1.62592"
                                 y3="1.674528"
                                 z3="3.008638"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.459963"
                                 y3="0.306589"
                                 z3="1.837284"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.944322"
                                 y3="1.799506"
                                 z3="3.608844"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.086632"
                                 y3="3.096678"
                                 z3="1.715104"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.690364"
                                 y3="2.963957"
                                 z3="4.505781"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.894738"
                                 y3="0.189954"
                                 z3="4.594719"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.13513"
                                 y3="1.417726"
                                 z3="2.735927"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.852492"
                                 y3="0.597153"
                                 z3="5.311368"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.450897"
                                 y3="0.226319"
                                 z3="1.798633"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.971597"
                                 y3="3.616184"
                                 z3="1.68045"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.998309"
                                 y3="0.0150"
                                 z3="5.109205"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.304196"
                                 y3="2.025086"
                                 z3="4.02125"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.507074"
                                 y3="3.603456"
                                 z3="5.022682"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.157727"
                                 y3="4.792354"
                                 z3="6.334143"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.278954"
                                 y3="-0.959149"
                                 z3="3.485329"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.852727"
                                 y3="-1.271816"
                                 z3="6.354543"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.069522"
                                 y3="2.260757"
                                 z3="4.286394"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.487006"
                                 y3="3.406327"
                                 z3="5.172131"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.821798"
                                 y3="-1.006228"
                                 z3="0.537059"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.463315"
                                 y3="1.949389"
                                 z3="0.771087"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.253357"
                                 y3="0.755575"
                                 z3="2.505598"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.704614"
                                 y3="4.645609"
                                 z3="3.383158"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.074662"
                                 y3="4.869888"
                                 z3="0.404715"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.014886"
                                 y3="3.516663"
                                 z3="2.408979"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.429067"
                                 y3="1.76283"
                                 z3="6.281949"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.494876"
                                 y3="3.08559"
                                 z3="1.670375"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.624585"
                                 y3="-0.678826"
                                 z3="4.235252"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.941494"
                                 y3="2.005661"
                                 z3="7.075051"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-7-21(2)10-22(3,8-20)14-24(5,12-20)15-23(4,9-20,11-21)17-25(6,13-21,16-22,18-24)19-24/h8,17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s3s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6259,1.6745,3.0086;2.46,.3066,1.8373;3.9443,1.7995,3.6088;2.0866,3.0967,1.7151;1.6904,2.964,4.5058;1.8947,.19,4.5947;-.1351,1.4177,2.7359;5.8525,.5972,5.3114;4.4509,.2263,1.7986;3.9716,3.6162,1.6804;3.9983,.015,5.1092;6.3042,2.0251,4.0213;3.5071,3.6035,5.0227;3.1577,4.7924,6.3341;4.279,-.9591,3.4853;3.8527,-1.2718,6.3545;8.0695,2.2608,4.2864;5.487,3.4063,5.1721;4.8218,-1.0062,.5371;4.4633,1.9494,.7711;6.2534,.7556,2.5056;3.7046,4.6456,3.3832;4.0747,4.8699,.4047;6.0149,3.5167,2.409;3.4291,1.7628,6.2819;6.4949,3.0856,1.6704;1.6246,-.6788,4.2353;3.9415,2.0057,7.0751;/R:/0/N:23,19,17,7,14,16,20,24,4,21,2,22,15,18,5,8,6,25,3,10,9,12,1,13,11/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.3,17.3,18.3,24.6,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12027910</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01285017</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317195</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01285017</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317195</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03966107</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00567510</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="1.626215"
                                 y3="1.675036"
                                 z3="3.007831"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.462523"
                                 y3="0.307089"
                                 z3="1.836878"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.943512"
                                 y3="1.800793"
                                 z3="3.607642"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.086651"
                                 y3="3.09595"
                                 z3="1.711826"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.689114"
                                 y3="2.967041"
                                 z3="4.504754"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.894827"
                                 y3="0.196131"
                                 z3="4.596955"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.13471"
                                 y3="1.416783"
                                 z3="2.735854"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.850891"
                                 y3="0.600372"
                                 z3="5.316506"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.452702"
                                 y3="0.226454"
                                 z3="1.796776"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.971407"
                                 y3="3.614382"
                                 z3="1.675261"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.99792"
                                 y3="0.016011"
                                 z3="5.107085"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.302225"
                                 y3="2.02643"
                                 z3="4.020995"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.506201"
                                 y3="3.608624"
                                 z3="5.017463"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.157309"
                                 y3="4.795295"
                                 z3="6.33067"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279998"
                                 y3="-0.958612"
                                 z3="3.483058"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.849007"
                                 y3="-1.270537"
                                 z3="6.351707"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.067006"
                                 y3="2.262317"
                                 z3="4.287986"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.484859"
                                 y3="3.405355"
                                 z3="5.172978"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.824847"
                                 y3="-1.008925"
                                 z3="0.53831"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.464772"
                                 y3="1.94783"
                                 z3="0.768518"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.253253"
                                 y3="0.757118"
                                 z3="2.506711"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.702591"
                                 y3="4.647084"
                                 z3="3.377762"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.072833"
                                 y3="4.867432"
                                 z3="0.398968"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.012335"
                                 y3="3.518779"
                                 z3="2.409212"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.430096"
                                 y3="1.767449"
                                 z3="6.289096"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.499141"
                                 y3="3.092533"
                                 z3="1.672337"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.615914"
                                 y3="-0.673456"
                                 z3="4.246216"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.956526"
                                 y3="1.9660"
                                 z3="7.086296"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-7-21(2)10-22(3,8-20)14-24(5,12-20)15-23(4,9-20,11-21)17-25(6,13-21,16-22,18-24)19-24/h8,17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s3s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6262,1.675,3.0078;2.4625,.3071,1.8369;3.9435,1.8008,3.6076;2.0867,3.096,1.7118;1.6891,2.967,4.5048;1.8948,.1961,4.597;-.1347,1.4168,2.7359;5.8509,.6004,5.3165;4.4527,.2265,1.7968;3.9714,3.6144,1.6753;3.9979,.016,5.1071;6.3022,2.0264,4.021;3.5062,3.6086,5.0175;3.1573,4.7953,6.3307;4.28,-.9586,3.4831;3.849,-1.2705,6.3517;8.067,2.2623,4.288;5.4849,3.4054,5.173;4.8248,-1.0089,.5383;4.4648,1.9478,.7685;6.2533,.7571,2.5067;3.7026,4.6471,3.3778;4.0728,4.8674,.399;6.0123,3.5188,2.4092;3.4301,1.7674,6.2891;6.4991,3.0925,1.6723;1.6159,-.6735,4.2462;3.9565,1.966,7.0863;/R:/0/N:23,19,17,7,14,16,20,24,4,21,2,22,15,18,5,8,6,25,3,10,9,12,1,13,11/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.3,17.3,18.3,24.6,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12069529</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01071924</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299329</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01071924</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299329</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09861245</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01345757</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="1.622785"
                                 y3="1.673222"
                                 z3="3.000298"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.462104"
                                 y3="0.304754"
                                 z3="1.834712"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.941097"
                                 y3="1.799708"
                                 z3="3.605785"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.08553"
                                 y3="3.094489"
                                 z3="1.707194"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.683179"
                                 y3="2.963391"
                                 z3="4.502479"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.888772"
                                 y3="0.200072"
                                 z3="4.601454"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.136972"
                                 y3="1.414424"
                                 z3="2.726592"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.841727"
                                 y3="0.600798"
                                 z3="5.324974"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.455185"
                                 y3="0.228736"
                                 z3="1.798046"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.970175"
                                 y3="3.616796"
                                 z3="1.676192"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.990831"
                                 y3="0.016678"
                                 z3="5.104963"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.299636"
                                 y3="2.026758"
                                 z3="4.02824"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.497228"
                                 y3="3.605312"
                                 z3="5.015169"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.146892"
                                 y3="4.79899"
                                 z3="6.320667"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.279133"
                                 y3="-0.957302"
                                 z3="3.480804"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.835138"
                                 y3="-1.27215"
                                 z3="6.34688"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.062742"
                                 y3="2.263847"
                                 z3="4.300309"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.47431"
                                 y3="3.400877"
                                 z3="5.182735"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.830633"
                                 y3="-1.003044"
                                 z3="0.537166"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.467655"
                                 y3="1.950184"
                                 z3="0.769958"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.254841"
                                 y3="0.758252"
                                 z3="2.513722"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.697346"
                                 y3="4.646289"
                                 z3="3.376978"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.075225"
                                 y3="4.870321"
                                 z3="0.400652"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.011398"
                                 y3="3.517814"
                                 z3="2.415991"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.428662"
                                 y3="1.767261"
                                 z3="6.309125"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.495871"
                                 y3="3.088142"
                                 z3="1.67941"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.603702"
                                 y3="-0.671958"
                                 z3="4.261782"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.055138"
                                 y3="1.9641"
                                 z3="7.033372"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-7-21(2)10-22(3,8-20)14-24(5,12-20)15-23(4,9-20,11-21)17-25(6,13-21,16-22,18-24)19-24/h8,17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOOOOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s3s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6228,1.6732,3.0003;2.4621,.3048,1.8347;3.9411,1.7997,3.6058;2.0855,3.0945,1.7072;1.6832,2.9634,4.5025;1.8888,.2001,4.6015;-.137,1.4144,2.7266;5.8417,.6008,5.325;4.4552,.2287,1.798;3.9702,3.6168,1.6762;3.9908,.0167,5.105;6.2996,2.0268,4.0282;3.4972,3.6053,5.0152;3.1469,4.799,6.3207;4.2791,-.9573,3.4808;3.8351,-1.2721,6.3469;8.0627,2.2638,4.3003;5.4743,3.4009,5.1827;4.8306,-1.003,.5372;4.4677,1.9502,.77;6.2548,.7583,2.5137;3.6973,4.6463,3.377;4.0752,4.8703,.4007;6.0114,3.5178,2.416;3.4287,1.7673,6.3091;6.4959,3.0881,1.6794;1.6037,-.672,4.2618;4.0551,1.9641,7.0334;/R:/0/N:23,19,17,7,14,16,20,24,4,21,2,22,15,18,5,8,6,25,3,10,9,12,1,13,11/CRV:1.1,2.1,3.1,4.1,5.1,6.1,8.3,17.3,18.3,24.6,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12120888</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00971091</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00268987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00971091</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00268987</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06260856</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01247405</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="1.60767"
                                 y3="1.671479"
                                 z3="2.989631"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.451626"
                                 y3="0.302775"
                                 z3="1.83738"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.945038"
                                 y3="1.811177"
                                 z3="3.585847"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.076231"
                                 y3="3.091384"
                                 z3="1.702115"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.676914"
                                 y3="2.957307"
                                 z3="4.499976"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.880242"
                                 y3="0.19716"
                                 z3="4.608991"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.151193"
                                 y3="1.414366"
                                 z3="2.717458"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.835741"
                                 y3="0.599536"
                                 z3="5.323485"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.456236"
                                 y3="0.237474"
                                 z3="1.808687"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.963228"
                                 y3="3.615475"
                                 z3="1.688703"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.983154"
                                 y3="0.021079"
                                 z3="5.111741"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.31316"
                                 y3="2.029466"
                                 z3="4.03589"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.489411"
                                 y3="3.596378"
                                 z3="5.009356"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.133872"
                                 y3="4.815306"
                                 z3="6.289575"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.276599"
                                 y3="-0.948499"
                                 z3="3.484947"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.816901"
                                 y3="-1.260779"
                                 z3="6.358962"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.07435"
                                 y3="2.267184"
                                 z3="4.312571"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.467017"
                                 y3="3.396884"
                                 z3="5.189258"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.830269"
                                 y3="-0.984453"
                                 z3="0.537672"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.468238"
                                 y3="1.953778"
                                 z3="0.770415"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.262916"
                                 y3="0.760384"
                                 z3="2.52036"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.692515"
                                 y3="4.648829"
                                 z3="3.377795"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.081961"
                                 y3="4.870547"
                                 z3="0.415057"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.02025"
                                 y3="3.511716"
                                 z3="2.42289"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.451681"
                                 y3="1.768853"
                                 z3="6.311672"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.483128"
                                 y3="3.070153"
                                 z3="1.679491"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.615061"
                                 y3="-0.676016"
                                 z3="4.256239"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.117747"
                                 y3="1.927815"
                                 z3="7.009487"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6077,1.6715,2.9896;2.4516,.3028,1.8374;3.945,1.8112,3.5858;2.0762,3.0914,1.7021;1.6769,2.9573,4.5;1.8802,.1972,4.609;-.1512,1.4144,2.7175;5.8357,.5995,5.3235;4.4562,.2375,1.8087;3.9632,3.6155,1.6887;3.9832,.0211,5.1117;6.3132,2.0295,4.0359;3.4894,3.5964,5.0094;3.1339,4.8153,6.2896;4.2766,-.9485,3.4849;3.8169,-1.2608,6.359;8.0744,2.2672,4.3126;5.467,3.3969,5.1893;4.8303,-.9845,.5377;4.4682,1.9538,.7704;6.2629,.7604,2.5204;3.6925,4.6488,3.3778;4.082,4.8705,.4151;6.0202,3.5117,2.4229;3.4517,1.7689,6.3117;6.4831,3.0702,1.6795;1.6151,-.676,4.2562;4.1177,1.9278,7.0095;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12210667</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00697433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00697433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181575</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12896543</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02098603</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="1.601938"
                                 y3="1.667138"
                                 z3="2.982883"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.450546"
                                 y3="0.302135"
                                 z3="1.836678"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.942655"
                                 y3="1.81035"
                                 z3="3.580968"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.073564"
                                 y3="3.090396"
                                 z3="1.702417"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.672248"
                                 y3="2.94494"
                                 z3="4.502581"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.872168"
                                 y3="0.202198"
                                 z3="4.616768"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.156183"
                                 y3="1.407909"
                                 z3="2.708382"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.823819"
                                 y3="0.597547"
                                 z3="5.331464"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.458801"
                                 y3="0.241073"
                                 z3="1.812787"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.96148"
                                 y3="3.616035"
                                 z3="1.695239"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.972209"
                                 y3="0.018162"
                                 z3="5.110185"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.311821"
                                 y3="2.028647"
                                 z3="4.048923"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.478216"
                                 y3="3.590395"
                                 z3="5.009501"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.115592"
                                 y3="4.823069"
                                 z3="6.275929"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.273961"
                                 y3="-0.947678"
                                 z3="3.484613"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.799173"
                                 y3="-1.26777"
                                 z3="6.352446"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.071706"
                                 y3="2.267405"
                                 z3="4.332545"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.455231"
                                 y3="3.390756"
                                 z3="5.204451"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.835925"
                                 y3="-0.97518"
                                 z3="0.537247"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.47187"
                                 y3="1.956878"
                                 z3="0.774243"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.26472"
                                 y3="0.761505"
                                 z3="2.5312"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.689864"
                                 y3="4.646096"
                                 z3="3.381723"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.086548"
                                 y3="4.87354"
                                 z3="0.424631"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.020376"
                                 y3="3.510729"
                                 z3="2.437409"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.455912"
                                 y3="1.766731"
                                 z3="6.322284"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482427"
                                 y3="3.069164"
                                 z3="1.693363"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.595064"
                                 y3="-0.675309"
                                 z3="4.284268"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.238312"
                                 y3="1.949902"
                                 z3="6.880522"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6019,1.6671,2.9829;2.4505,.3021,1.8367;3.9427,1.8103,3.581;2.0736,3.0904,1.7024;1.6722,2.9449,4.5026;1.8722,.2022,4.6168;-.1562,1.4079,2.7084;5.8238,.5975,5.3315;4.4588,.2411,1.8128;3.9615,3.616,1.6952;3.9722,.0182,5.1102;6.3118,2.0286,4.0489;3.4782,3.5904,5.0095;3.1156,4.8231,6.2759;4.274,-.9477,3.4846;3.7992,-1.2678,6.3524;8.0717,2.2674,4.3325;5.4552,3.3908,5.2045;4.8359,-.9752,.5372;4.4719,1.9569,.7742;6.2647,.7615,2.5312;3.6899,4.6461,3.3817;4.0865,4.8735,.4246;6.0204,3.5107,2.4374;3.4559,1.7667,6.3223;6.4824,3.0692,1.6934;1.5951,-.6753,4.2843;4.2383,1.9499,6.8805;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12214935</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00845001</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00189217</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00845001</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00189217</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11891504</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02018882</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="1.600719"
                                 y3="1.671219"
                                 z3="2.987494"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.449257"
                                 y3="0.305195"
                                 z3="1.840044"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.945585"
                                 y3="1.819392"
                                 z3="3.572569"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.071244"
                                 y3="3.092972"
                                 z3="1.702973"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.676906"
                                 y3="2.952361"
                                 z3="4.503425"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.878895"
                                 y3="0.201044"
                                 z3="4.61037"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.158845"
                                 y3="1.412811"
                                 z3="2.716605"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.833219"
                                 y3="0.603371"
                                 z3="5.322156"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.456927"
                                 y3="0.241173"
                                 z3="1.813993"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.96084"
                                 y3="3.610118"
                                 z3="1.692362"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.979339"
                                 y3="0.023209"
                                 z3="5.114994"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.317797"
                                 y3="2.03305"
                                 z3="4.037869"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.487098"
                                 y3="3.597641"
                                 z3="5.005556"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.12523"
                                 y3="4.824156"
                                 z3="6.278359"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.275545"
                                 y3="-0.943101"
                                 z3="3.489159"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.814013"
                                 y3="-1.258123"
                                 z3="6.361528"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.078902"
                                 y3="2.269656"
                                 z3="4.3187"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.467013"
                                 y3="3.397628"
                                 z3="5.187407"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.830514"
                                 y3="-0.98297"
                                 z3="0.544469"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.468501"
                                 y3="1.952163"
                                 z3="0.769676"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.264581"
                                 y3="0.762533"
                                 z3="2.523777"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.695111"
                                 y3="4.649796"
                                 z3="3.376585"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.083542"
                                 y3="4.866393"
                                 z3="0.419842"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.023408"
                                 y3="3.511946"
                                 z3="2.425099"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.458887"
                                 y3="1.774873"
                                 z3="6.300926"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.485169"
                                 y3="3.070909"
                                 z3="1.680608"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.615465"
                                 y3="-0.673959"
                                 z3="4.259672"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.135099"
                                 y3="1.881305"
                                 z3="6.999437"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6007,1.6712,2.9875;2.4493,.3052,1.84;3.9456,1.8194,3.5726;2.0712,3.093,1.703;1.6769,2.9524,4.5034;1.8789,.201,4.6104;-.1588,1.4128,2.7166;5.8332,.6034,5.3222;4.4569,.2412,1.814;3.9608,3.6101,1.6924;3.9793,.0232,5.115;6.3178,2.033,4.0379;3.4871,3.5976,5.0056;3.1252,4.8242,6.2784;4.2755,-.9431,3.4892;3.814,-1.2581,6.3615;8.0789,2.2697,4.3187;5.467,3.3976,5.1874;4.8305,-.983,.5445;4.4685,1.9522,.7697;6.2646,.7625,2.5238;3.6951,4.6498,3.3766;4.0835,4.8664,.4198;6.0234,3.5119,2.4251;3.4589,1.7749,6.3009;6.4852,3.0709,1.6806;1.6155,-.674,4.2597;4.1351,1.8813,6.9994;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12240152</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00613656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141426</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00613656</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141426</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04257233</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00684501</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="1.59984"
                                 y3="1.670392"
                                 z3="2.985069"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.448813"
                                 y3="0.30448"
                                 z3="1.839828"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.944039"
                                 y3="1.81844"
                                 z3="3.572134"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.071056"
                                 y3="3.094155"
                                 z3="1.704074"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.676106"
                                 y3="2.947467"
                                 z3="4.504978"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.877351"
                                 y3="0.202293"
                                 z3="4.610039"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.159556"
                                 y3="1.412184"
                                 z3="2.713011"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.828719"
                                 y3="0.604113"
                                 z3="5.324792"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.457052"
                                 y3="0.241651"
                                 z3="1.815819"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.961183"
                                 y3="3.611126"
                                 z3="1.69497"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.975806"
                                 y3="0.022856"
                                 z3="5.114813"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.316012"
                                 y3="2.033305"
                                 z3="4.041068"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.48349"
                                 y3="3.595152"
                                 z3="5.007613"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.119996"
                                 y3="4.823237"
                                 z3="6.278659"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.274034"
                                 y3="-0.943331"
                                 z3="3.49029"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.811957"
                                 y3="-1.26173"
                                 z3="6.358707"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.076845"
                                 y3="2.269403"
                                 z3="4.324838"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.463846"
                                 y3="3.396942"
                                 z3="5.19053"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.831867"
                                 y3="-0.982252"
                                 z3="0.546313"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.469067"
                                 y3="1.952923"
                                 z3="0.772141"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.264328"
                                 y3="0.76188"
                                 z3="2.527265"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.695161"
                                 y3="4.648489"
                                 z3="3.379276"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.084832"
                                 y3="4.868037"
                                 z3="0.423057"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.023935"
                                 y3="3.511265"
                                 z3="2.427578"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.454469"
                                 y3="1.774393"
                                 z3="6.305187"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.483449"
                                 y3="3.066977"
                                 z3="1.68359"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.612694"
                                 y3="-0.673713"
                                 z3="4.263148"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.173573"
                                 y3="1.896628"
                                 z3="6.956865"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5998,1.6704,2.9851;2.4488,.3045,1.8398;3.944,1.8184,3.5721;2.0711,3.0942,1.7041;1.6761,2.9475,4.505;1.8774,.2023,4.61;-.1596,1.4122,2.713;5.8287,.6041,5.3248;4.4571,.2417,1.8158;3.9612,3.6111,1.695;3.9758,.0229,5.1148;6.316,2.0333,4.0411;3.4835,3.5952,5.0076;3.12,4.8232,6.2787;4.274,-.9433,3.4903;3.812,-1.2617,6.3587;8.0768,2.2694,4.3248;5.4638,3.3969,5.1905;4.8319,-.9823,.5463;4.4691,1.9529,.7721;6.2643,.7619,2.5273;3.6952,4.6485,3.3793;4.0848,4.868,.4231;6.0239,3.5113,2.4276;3.4545,1.7744,6.3052;6.4834,3.067,1.6836;1.6127,-.6737,4.2631;4.1736,1.8966,6.9569;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12253703</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393643</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117214</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04088334</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00615610</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="1.598509"
                                 y3="1.67008"
                                 z3="2.982759"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.447552"
                                 y3="0.30395"
                                 z3="1.840606"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.942525"
                                 y3="1.819614"
                                 z3="3.56883"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.070243"
                                 y3="3.097109"
                                 z3="1.706911"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.6766"
                                 y3="2.940903"
                                 z3="4.508279"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.87707"
                                 y3="0.202991"
                                 z3="4.607313"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.161089"
                                 y3="1.412869"
                                 z3="2.709794"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.82369"
                                 y3="0.607288"
                                 z3="5.326704"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.456363"
                                 y3="0.242546"
                                 z3="1.819344"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.961919"
                                 y3="3.610919"
                                 z3="1.699376"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.972102"
                                 y3="0.023232"
                                 z3="5.115698"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.31477"
                                 y3="2.035109"
                                 z3="4.042955"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.480372"
                                 y3="3.593211"
                                 z3="5.010641"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.114415"
                                 y3="4.8213"
                                 z3="6.28123"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.271254"
                                 y3="-0.943435"
                                 z3="3.49349"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.814256"
                                 y3="-1.265103"
                                 z3="6.356777"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.075404"
                                 y3="2.269097"
                                 z3="4.330976"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.462455"
                                 y3="3.39826"
                                 z3="5.191218"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.831873"
                                 y3="-0.983485"
                                 z3="0.551751"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.46883"
                                 y3="1.952842"
                                 z3="0.775078"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.263702"
                                 y3="0.76054"
                                 z3="2.53085"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.69681"
                                 y3="4.647832"
                                 z3="3.383171"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.086128"
                                 y3="4.868435"
                                 z3="0.427829"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.02609"
                                 y3="3.510354"
                                 z3="2.427951"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.449284"
                                 y3="1.776215"
                                 z3="6.305327"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.481304"
                                 y3="3.060675"
                                 z3="1.684461"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.614775"
                                 y3="-0.673706"
                                 z3="4.26035"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.202757"
                                 y3="1.907119"
                                 z3="6.915981"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5985,1.6701,2.9828;2.4476,.3039,1.8406;3.9425,1.8196,3.5688;2.0702,3.0971,1.7069;1.6766,2.9409,4.5083;1.8771,.203,4.6073;-.1611,1.4129,2.7098;5.8237,.6073,5.3267;4.4564,.2425,1.8193;3.9619,3.6109,1.6994;3.9721,.0232,5.1157;6.3148,2.0351,4.043;3.4804,3.5932,5.0106;3.1144,4.8213,6.2812;4.2713,-.9434,3.4935;3.8143,-1.2651,6.3568;8.0754,2.2691,4.331;5.4625,3.3983,5.1912;4.8319,-.9835,.5518;4.4688,1.9528,.7751;6.2637,.7605,2.5309;3.6968,4.6478,3.3832;4.0861,4.8684,.4278;6.0261,3.5104,2.428;3.4493,1.7762,6.3053;6.4813,3.0607,1.6845;1.6148,-.6737,4.2603;4.2028,1.9071,6.916;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12261581</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00369494</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090979</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00369494</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090979</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00903295</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">0.00227932</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="1.598035"
                                 y3="1.670696"
                                 z3="2.982692"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.446625"
                                 y3="0.304026"
                                 z3="1.841487"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.942414"
                                 y3="1.8221"
                                 z3="3.565419"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.069637"
                                 y3="3.098941"
                                 z3="1.708542"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.677832"
                                 y3="2.939529"
                                 z3="4.509874"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.878267"
                                 y3="0.202507"
                                 z3="4.604408"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.161951"
                                 y3="1.414544"
                                 z3="2.709785"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.822662"
                                 y3="0.610386"
                                 z3="5.325847"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.455561"
                                 y3="0.243086"
                                 z3="1.821327"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.962385"
                                 y3="3.609446"
                                 z3="1.701281"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.971679"
                                 y3="0.024267"
                                 z3="5.116954"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.315015"
                                 y3="2.037105"
                                 z3="4.04157"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.48065"
                                 y3="3.593999"
                                 z3="5.011736"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.114015"
                                 y3="4.820502"
                                 z3="6.283696"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.269967"
                                 y3="-0.942901"
                                 z3="3.49593"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.819105"
                                 y3="-1.26427"
                                 z3="6.358389"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.075768"
                                 y3="2.269264"
                                 z3="4.330996"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.464079"
                                 y3="3.400742"
                                 z3="5.188106"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.830727"
                                 y3="-0.985614"
                                 z3="0.555916"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.467958"
                                 y3="1.951828"
                                 z3="0.775432"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.263201"
                                 y3="0.759944"
                                 z3="2.531106"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.698367"
                                 y3="4.648402"
                                 z3="3.384291"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.086279"
                                 y3="4.866796"
                                 z3="0.429286"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.027819"
                                 y3="3.510027"
                                 z3="2.425422"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.446352"
                                 y3="1.779031"
                                 z3="6.30208"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.480743"
                                 y3="3.057965"
                                 z3="1.681942"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.620081"
                                 y3="-0.673673"
                                 z3="4.252932"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.196692"
                                 y3="1.898086"
                                 z3="6.919208"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.598,1.6707,2.9827;2.4466,.304,1.8415;3.9424,1.8221,3.5654;2.0696,3.0989,1.7085;1.6778,2.9395,4.5099;1.8783,.2025,4.6044;-.162,1.4145,2.7098;5.8227,.6104,5.3258;4.4556,.2431,1.8213;3.9624,3.6094,1.7013;3.9717,.0243,5.117;6.315,2.0371,4.0416;3.4806,3.594,5.0117;3.114,4.8205,6.2837;4.27,-.9429,3.4959;3.8191,-1.2643,6.3584;8.0758,2.2693,4.331;5.4641,3.4007,5.1881;4.8307,-.9856,.5559;4.468,1.9518,.7754;6.2632,.7599,2.5311;3.6984,4.6484,3.3843;4.0863,4.8668,.4293;6.0278,3.51,2.4254;3.4464,1.779,6.3021;6.4807,3.058,1.6819;1.6201,-.6737,4.2529;4.1967,1.8981,6.9192;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12266132</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00298513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072173</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00298513</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072173</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01405217</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00345682</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="1.598249"
                                 y3="1.671362"
                                 z3="2.983297"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.445299"
                                 y3="0.303752"
                                 z3="1.842201"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.942782"
                                 y3="1.825271"
                                 z3="3.561146"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.0693"
                                 y3="3.100443"
                                 z3="1.710443"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.679507"
                                 y3="2.939188"
                                 z3="4.5110"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.879753"
                                 y3="0.200225"
                                 z3="4.600638"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.162245"
                                 y3="1.417102"
                                 z3="2.710387"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.82159"
                                 y3="0.613917"
                                 z3="5.324126"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.45426"
                                 y3="0.243764"
                                 z3="1.823278"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.963159"
                                 y3="3.607228"
                                 z3="1.703968"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.971703"
                                 y3="0.02477"
                                 z3="5.118234"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.315272"
                                 y3="2.039459"
                                 z3="4.039336"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.48166"
                                 y3="3.595523"
                                 z3="5.013587"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.115034"
                                 y3="4.819654"
                                 z3="6.287626"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.268104"
                                 y3="-0.943137"
                                 z3="3.49855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.826141"
                                 y3="-1.261755"
                                 z3="6.362287"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.0762"
                                 y3="2.268999"
                                 z3="4.329599"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.466443"
                                 y3="3.404342"
                                 z3="5.184207"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.828673"
                                 y3="-0.987737"
                                 z3="0.560071"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.466652"
                                 y3="1.950554"
                                 z3="0.775082"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.262422"
                                 y3="0.758917"
                                 z3="2.530661"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.699583"
                                 y3="4.649526"
                                 z3="3.385888"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.086596"
                                 y3="4.864096"
                                 z3="0.431156"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.02998"
                                 y3="3.509433"
                                 z3="2.421959"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.443489"
                                 y3="1.782472"
                                 z3="6.297287"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.48022"
                                 y3="3.055514"
                                 z3="1.677946"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.6275"
                                 y3="-0.674581"
                                 z3="4.241122"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.18264"
                                 y3="1.888462"
                                 z3="6.930567"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5982,1.6714,2.9833;2.4453,.3038,1.8422;3.9428,1.8253,3.5611;2.0693,3.1004,1.7104;1.6795,2.9392,4.511;1.8798,.2002,4.6006;-.1622,1.4171,2.7104;5.8216,.6139,5.3241;4.4543,.2438,1.8233;3.9632,3.6072,1.704;3.9717,.0248,5.1182;6.3153,2.0395,4.0393;3.4817,3.5955,5.0136;3.115,4.8197,6.2876;4.2681,-.9431,3.4985;3.8261,-1.2618,6.3623;8.0762,2.269,4.3296;5.4664,3.4043,5.1842;4.8287,-.9877,.5601;4.4667,1.9506,.7751;6.2624,.7589,2.5307;3.6996,4.6495,3.3859;4.0866,4.8641,.4312;6.03,3.5094,2.422;3.4435,1.7825,6.2973;6.4802,3.0555,1.6779;1.6275,-.6746,4.2411;4.1826,1.8885,6.9306;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12269040</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00264746</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055596</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">0.00264746</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055596</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00331010</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">0.00086174</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="1.598598"
                                 y3="1.6714"
                                 z3="2.983629"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.444917"
                                 y3="0.303454"
                                 z3="1.842222"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.942987"
                                 y3="1.826209"
                                 z3="3.559673"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.069323"
                                 y3="3.100422"
                                 z3="1.710771"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.679884"
                                 y3="2.939472"
                                 z3="4.511045"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.879938"
                                 y3="0.199426"
                                 z3="4.599818"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.162036"
                                 y3="1.417806"
                                 z3="2.710642"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.820804"
                                 y3="0.614962"
                                 z3="5.323762"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.453891"
                                 y3="0.244037"
                                 z3="1.823712"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.963408"
                                 y3="3.606303"
                                 z3="1.70496"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.971554"
                                 y3="0.024358"
                                 z3="5.118461"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.315047"
                                 y3="2.040126"
                                 z3="4.038958"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.481794"
                                 y3="3.596297"
                                 z3="5.014353"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.115386"
                                 y3="4.819955"
                                 z3="6.288804"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.267398"
                                 y3="-0.943653"
                                 z3="3.499177"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.827896"
                                 y3="-1.260652"
                                 z3="6.364172"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.0760"
                                 y3="2.268803"
                                 z3="4.329343"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.466753"
                                 y3="3.405421"
                                 z3="5.1836"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.828146"
                                 y3="-0.988016"
                                 z3="0.56093"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.466368"
                                 y3="1.950149"
                                 z3="0.774664"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.262139"
                                 y3="0.758566"
                                 z3="2.530694"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.699309"
                                 y3="4.649917"
                                 z3="3.386411"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.086833"
                                 y3="4.862992"
                                 z3="0.431885"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.030475"
                                 y3="3.509341"
                                 z3="2.421352"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.443017"
                                 y3="1.783624"
                                 z3="6.295948"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.480431"
                                 y3="3.055683"
                                 z3="1.677017"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.629014"
                                 y3="-0.674792"
                                 z3="4.237884"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.180691"
                                 y3="1.885152"
                                 z3="6.93176"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5986,1.6714,2.9836;2.4449,.3035,1.8422;3.943,1.8262,3.5597;2.0693,3.1004,1.7108;1.6799,2.9395,4.511;1.8799,.1994,4.5998;-.162,1.4178,2.7106;5.8208,.615,5.3238;4.4539,.244,1.8237;3.9634,3.6063,1.705;3.9716,.0244,5.1185;6.315,2.0401,4.039;3.4818,3.5963,5.0144;3.1154,4.82,6.2888;4.2674,-.9437,3.4992;3.8279,-1.2607,6.3642;8.076,2.2688,4.3293;5.4668,3.4054,5.1836;4.8281,-.988,.5609;4.4664,1.9501,.7747;6.2621,.7586,2.5307;3.6993,4.6499,3.3864;4.0868,4.863,.4319;6.0305,3.5093,2.4214;3.443,1.7836,6.2959;6.4804,3.0557,1.677;1.629,-.6748,4.2379;4.1807,1.8852,6.9318;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12269672</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050840</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">0.00233438</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050840</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00457041</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">0.00114094</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="1.599728"
                                 y3="1.67122"
                                 z3="2.984206"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.444372"
                                 y3="0.302505"
                                 z3="1.841805"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.943469"
                                 y3="1.827215"
                                 z3="3.557378"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.069642"
                                 y3="3.099385"
                                 z3="1.710495"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.680181"
                                 y3="2.940542"
                                 z3="4.510508"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.879788"
                                 y3="0.197957"
                                 z3="4.599369"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.161102"
                                 y3="1.418711"
                                 z3="2.711209"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.819056"
                                 y3="0.615925"
                                 z3="5.323555"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.453323"
                                 y3="0.244457"
                                 z3="1.823748"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.963751"
                                 y3="3.604838"
                                 z3="1.70657"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.971219"
                                 y3="0.022718"
                                 z3="5.118368"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.314132"
                                 y3="2.040677"
                                 z3="4.038791"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.481678"
                                 y3="3.597582"
                                 z3="5.016042"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.116108"
                                 y3="4.820934"
                                 z3="6.290798"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.266165"
                                 y3="-0.945269"
                                 z3="3.499587"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.829452"
                                 y3="-1.258788"
                                 z3="6.367617"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.075096"
                                 y3="2.268142"
                                 z3="4.329111"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.466398"
                                 y3="3.406577"
                                 z3="5.183888"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.827504"
                                 y3="-0.987698"
                                 z3="0.561039"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.466165"
                                 y3="1.949627"
                                 z3="0.773532"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.261645"
                                 y3="0.757886"
                                 z3="2.530882"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.697657"
                                 y3="4.650309"
                                 z3="3.387286"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.087398"
                                 y3="4.861441"
                                 z3="0.433341"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.03083"
                                 y3="3.50924"
                                 z3="2.421268"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.44319"
                                 y3="1.785021"
                                 z3="6.295024"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.481063"
                                 y3="3.056982"
                                 z3="1.67628"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.630614"
                                 y3="-0.675088"
                                 z3="4.233314"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.181442"
                                 y3="1.883712"
                                 z3="6.930639"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.5997,1.6712,2.9842;2.4444,.3025,1.8418;3.9435,1.8272,3.5574;2.0696,3.0994,1.7105;1.6802,2.9405,4.5105;1.8798,.198,4.5994;-.1611,1.4187,2.7112;5.8191,.6159,5.3236;4.4533,.2445,1.8237;3.9638,3.6048,1.7066;3.9712,.0227,5.1184;6.3141,2.0407,4.0388;3.4817,3.5976,5.016;3.1161,4.8209,6.2908;4.2662,-.9453,3.4996;3.8295,-1.2588,6.3676;8.0751,2.2681,4.3291;5.4664,3.4066,5.1839;4.8275,-.9877,.561;4.4662,1.9496,.7735;6.2616,.7579,2.5309;3.6977,4.6503,3.3873;4.0874,4.8614,.4333;6.0308,3.5092,2.4213;3.4432,1.785,6.295;6.4811,3.057,1.6763;1.6306,-.6751,4.2333;4.1814,1.8837,6.9306;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12270984</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153619</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040865</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">0.00153619</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040865</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00519450</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">0.00131261</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="1.601125"
                                 y3="1.670958"
                                 z3="2.984696"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.444078"
                                 y3="0.301273"
                                 z3="1.841249"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.943948"
                                 y3="1.827548"
                                 z3="3.555395"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.070022"
                                 y3="3.097593"
                                 z3="1.709266"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.680024"
                                 y3="2.941979"
                                 z3="4.509726"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.879267"
                                 y3="0.197043"
                                 z3="4.600206"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.159817"
                                 y3="1.418984"
                                 z3="2.712053"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.817335"
                                 y3="0.615857"
                                 z3="5.323979"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.452937"
                                 y3="0.24479"
                                 z3="1.823027"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.963837"
                                 y3="3.603714"
                                 z3="1.707673"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.970859"
                                 y3="0.020475"
                                 z3="5.117912"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.31277"
                                 y3="2.040481"
                                 z3="4.03913"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.481141"
                                 y3="3.598765"
                                 z3="5.01778"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.116629"
                                 y3="4.822571"
                                 z3="6.292151"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.265341"
                                 y3="-0.947129"
                                 z3="3.499395"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.82895"
                                 y3="-1.257686"
                                 z3="6.37028"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.073716"
                                 y3="2.267425"
                                 z3="4.32924"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.465138"
                                 y3="3.406711"
                                 z3="5.185283"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.827381"
                                 y3="-0.986762"
                                 z3="0.5599"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.46634"
                                 y3="1.949272"
                                 z3="0.772163"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.261223"
                                 y3="0.757247"
                                 z3="2.531318"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.695295"
                                 y3="4.650303"
                                 z3="3.387804"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.088044"
                                 y3="4.860606"
                                 z3="0.434764"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.030525"
                                 y3="3.509213"
                                 z3="2.422242"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.444052"
                                 y3="1.785686"
                                 z3="6.295575"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482071"
                                 y3="3.059191"
                                 z3="1.676743"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.631096"
                                 y3="-0.674942"
                                 z3="4.230865"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.186636"
                                 y3="1.885592"
                                 z3="6.925836"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6011,1.671,2.9847;2.4441,.3013,1.8412;3.9439,1.8275,3.5554;2.07,3.0976,1.7093;1.68,2.942,4.5097;1.8793,.197,4.6002;-.1598,1.419,2.7121;5.8173,.6159,5.324;4.4529,.2448,1.823;3.9638,3.6037,1.7077;3.9709,.0205,5.1179;6.3128,2.0405,4.0391;3.4811,3.5988,5.0178;3.1166,4.8226,6.2922;4.2653,-.9471,3.4994;3.8289,-1.2577,6.3703;8.0737,2.2674,4.3292;5.4651,3.4067,5.1853;4.8274,-.9868,.5599;4.4663,1.9493,.7722;6.2612,.7572,2.5313;3.6953,4.6503,3.3878;4.088,4.8606,.4348;6.0305,3.5092,2.4222;3.4441,1.7857,6.2956;6.4821,3.0592,1.6767;1.6311,-.6749,4.2309;4.1866,1.8856,6.9258;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12271963</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111800</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032789</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">0.00111800</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032789</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00391412</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">0.00092042</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="1.601862"
                                 y3="1.671057"
                                 z3="2.984875"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.444056"
                                 y3="0.300483"
                                 z3="1.841324"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.944112"
                                 y3="1.827352"
                                 z3="3.554363"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.070027"
                                 y3="3.096513"
                                 z3="1.707954"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.679771"
                                 y3="2.942704"
                                 z3="4.509628"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.87903"
                                 y3="0.197368"
                                 z3="4.601441"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.159089"
                                 y3="1.418705"
                                 z3="2.713016"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.816905"
                                 y3="0.615198"
                                 z3="5.324558"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.452795"
                                 y3="0.244838"
                                 z3="1.82219"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="3.963611"
                                 y3="3.603474"
                                 z3="1.707705"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.970832"
                                 y3="0.01919"
                                 z3="5.117719"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.311856"
                                 y3="2.039816"
                                 z3="4.039365"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.480648"
                                 y3="3.599293"
                                 z3="5.018647"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.1167"
                                 y3="4.823927"
                                 z3="6.29223"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.265441"
                                 y3="-0.947901"
                                 z3="3.499196"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.827313"
                                 y3="-1.258382"
                                 z3="6.370384"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.072786"
                                 y3="2.26723"
                                 z3="4.329389"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.464064"
                                 y3="3.406014"
                                 z3="5.186128"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.827617"
                                 y3="-0.986316"
                                 z3="0.55884"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.466678"
                                 y3="1.949053"
                                 z3="0.771504"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.261058"
                                 y3="0.756847"
                                 z3="2.531748"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.694027"
                                 y3="4.649873"
                                 z3="3.387631"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.088409"
                                 y3="4.860901"
                                 z3="0.435413"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.029989"
                                 y3="3.509323"
                                 z3="2.423217"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.444501"
                                 y3="1.785498"
                                 z3="6.296607"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482902"
                                 y3="3.06074"
                                 z3="1.677698"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.631513"
                                 y3="-0.67422"
                                 z3="4.230642"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.19055"
                                 y3="1.888184"
                                 z3="6.922239"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                        </bondArray>
                        <formula concise="H3O19Ta6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1389.675999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6019,1.6711,2.9849;2.4441,.3005,1.8413;3.9441,1.8274,3.5544;2.07,3.0965,1.708;1.6798,2.9427,4.5096;1.879,.1974,4.6014;-.1591,1.4187,2.713;5.8169,.6152,5.3246;4.4528,.2448,1.8222;3.9636,3.6035,1.7077;3.9708,.0192,5.1177;6.3119,2.0398,4.0394;3.4806,3.5993,5.0186;3.1167,4.8239,6.2922;4.2654,-.9479,3.4992;3.8273,-1.2584,6.3704;8.0728,2.2672,4.3294;5.4641,3.406,5.1861;4.8276,-.9863,.5588;4.4667,1.9491,.7715;6.2611,.7568,2.5317;3.694,4.6499,3.3876;4.0884,4.8609,.4354;6.03,3.5093,2.4232;3.4445,1.7855,6.2966;6.4829,3.0607,1.6777;1.6315,-.6742,4.2306;4.1905,1.8882,6.9222;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.12272397</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087796</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">0.00025952</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">0.00087796</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025952</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00191256</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">0.00070439</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">-5</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="28">180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 180.94799600 180.94799600 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 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">7132.57</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">551.24</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">7975.74</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.507064</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="78">86.924 93.022 93.706 107.682 112.952 118.317 130.346 138.143 141.260 145.855 148.937 154.914 170.363 174.897 177.121 179.950 184.261 185.316 188.642 191.274 192.670 195.472 196.955 200.379 201.608 203.564 211.504 212.821 216.173 251.305 257.957 265.668 296.789 313.118 328.804 339.701 347.001 361.910 363.611 376.050 386.104 392.165 396.780 402.329 420.338 450.904 465.324 468.742 487.031 493.536 493.928 509.777 514.511 518.002 523.471 525.459 531.102 544.447 544.908 563.150 585.308 633.333 672.542 703.546 706.450 727.721 826.681 827.394 831.462 832.714 840.208 852.319 859.569 863.105 901.174 3609.913 3638.442 3640.831</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.133 -0.034 0.129 0.073 -0.007 0.045 -0.019 -0.025 0.010 -0.021 -0.036 0.034 0.061 0.075 0.056 -0.019 0.009 0.166 0.128 -0.133 0.234 -0.079 -0.062 0.051 0.070 0.050 -0.064 -0.062 0.038 -0.109 -0.077 -0.130 -0.026 -0.107 -0.051 0.098 0.042 0.131 -0.033 0.066 0.215 -0.112 0.027 -0.012 -0.051 -0.090 -0.200 -0.101 -0.113 -0.057 0.135 0.009 0.058 0.031 0.098 0.076 -0.081 -0.010 0.031 -0.077 0.012 0.016 0.007 0.030 0.038 -0.089 -0.157 0.017 -0.138 -0.089 -0.070 -0.023 0.102 0.037 -0.042 -0.141 -0.218 0.032 -0.302 0.006 0.369 0.283 0.031 -0.254 0.084 0.119 -0.013 -0.045 -0.008 0.012 0.024 0.091 -0.075 0.084 0.065 -0.029 -0.078 0.004 0.048 0.167 -0.062 -0.033 0.077 0.138 0.003 0.032 0.003 -0.013 -0.096 -0.024 0.019 0.133 0.025 -0.048 0.112 -0.189 0.144 -0.164 0.063 -0.065 -0.085 0.001 -0.020 -0.135 -0.049 0.017 0.022 -0.035 0.039 0.322 -0.249 0.089 -0.159 0.150 -0.142 -0.105 0.005 0.057 -0.138 -0.053 0.033 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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="78"
                            units="nonsi:cm-1">86.924048 93.021529 93.706455 107.682019 112.951950 118.316845 130.346327 138.142761 141.260114 145.854855 148.937254 154.914318 170.363471 174.897418 177.120728 179.950381 184.261079 185.316177 188.642262 191.274117 192.669769 195.472089 196.954916 200.379379 201.607665 203.564020 211.503799 212.821089 216.173306 251.304619 257.957196 265.667539 296.789054 313.118049 328.804289 339.701486 347.000819 361.909587 363.611012 376.049754 386.104033 392.164973 396.779761 402.329355 420.337945 450.903645 465.324106 468.741566 487.031385 493.536437 493.928038 509.777350 514.510546 518.002265 523.471029 525.458687 531.102235 544.446834 544.907881 563.149918 585.308291 633.333265 672.541727 703.546085 706.449909 727.721259 826.680845 827.394070 831.461877 832.714273 840.207741 852.318813 859.569376 863.105352 901.173810 3609.913277 3638.442224 3640.831404</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="78"
                            units="nonsi2:1e-40.esu2.cm2">84.476298 34.066155 25.894849 20.202691 152.577250 209.775633 51.156731 116.015275 46.164335 525.288801 42.933174 96.886643 649.911573 96.070253 298.579363 41.715148 246.198551 314.903429 147.994720 149.749978 388.385184 205.295246 243.466656 138.551232 183.999591 637.266025 99.081474 379.956628 242.220007 1554.462939 1799.764058 906.534557 2236.481857 13749.600059 900.988434 6182.656173 457.746819 5351.188654 192.131802 1347.107969 1824.328645 2213.348313 967.839918 1107.109372 1177.629361 199.622495 95.774056 1498.020972 347.153324 568.725231 948.474682 467.409461 1859.563693 1452.948632 151.179964 2137.008429 1470.248919 192.463797 1549.588804 547.052295 1972.620647 9481.867730 14708.865894 8899.026954 10293.160402 1558.789669 1709.233718 496.495050 2524.174059 249.982348 2685.976545 440.049922 45.630981 1119.503391 779.223439 79.741093 82.611273 124.899172</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="78"
                            units="nonsi2:km.mole-1">1.840572 0.794300 0.608220 0.545294 4.319780 6.221279 1.671397 4.017181 1.634573 19.204239 1.602782 3.762128 27.752929 4.211632 13.255840 1.881588 11.370961 14.627456 6.997828 7.179613 18.756608 10.058697 12.019444 6.958914 9.298266 32.516205 5.252774 20.268740 13.124723 97.917184 116.370069 60.367185 166.376249 1079.136142 74.256549 526.442099 39.813825 485.432021 17.511137 126.977211 176.557222 217.568810 96.256732 111.647838 124.075288 22.561673 11.170729 176.006793 42.379551 70.355781 117.426872 59.724993 239.818902 188.651381 19.836496 281.464017 195.725345 26.265314 211.649686 77.220203 289.405194 1505.234842 2479.570685 1569.325903 1822.670584 284.335215 354.174587 102.968740 526.065366 52.177519 565.674973 94.011741 9.831478 242.196183 176.014578 72.153437 75.341258 113.982505</array>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">21810.9239 23234.1963 23684.1921</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">47.569</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">37.726</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">107.392</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">192.687</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">75.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">77.552</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">108.872</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">114.833</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="1.601862"
                        y3="1.671057"
                        z3="2.984875"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.444056"
                        y3="0.300483"
                        z3="1.841324"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.944112"
                        y3="1.827352"
                        z3="3.554363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.070027"
                        y3="3.096513"
                        z3="1.707954"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.679771"
                        y3="2.942704"
                        z3="4.509628"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.87903"
                        y3="0.197368"
                        z3="4.601441"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.159089"
                        y3="1.418705"
                        z3="2.713016"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.816905"
                        y3="0.615198"
                        z3="5.324558"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="4.452795"
                        y3="0.244838"
                        z3="1.82219"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="3.963611"
                        y3="3.603474"
                        z3="1.707705"/>
                  <atom elementType="Ta"
                        id="a11"
                        x3="3.970832"
                        y3="0.01919"
                        z3="5.117719"/>
                  <atom elementType="Ta"
                        id="a12"
                        x3="6.311856"
                        y3="2.039816"
                        z3="4.039365"/>
                  <atom elementType="Ta"
                        id="a13"
                        x3="3.480648"
                        y3="3.599293"
                        z3="5.018647"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.1167"
                        y3="4.823927"
                        z3="6.29223"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.265441"
                        y3="-0.947901"
                        z3="3.499196"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.827313"
                        y3="-1.258382"
                        z3="6.370384"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.072786"
                        y3="2.26723"
                        z3="4.329389"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.464064"
                        y3="3.406014"
                        z3="5.186128"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.827617"
                        y3="-0.986316"
                        z3="0.55884"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.466678"
                        y3="1.949053"
                        z3="0.771504"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.261058"
                        y3="0.756847"
                        z3="2.531748"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.694027"
                        y3="4.649873"
                        z3="3.387631"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.088409"
                        y3="4.860901"
                        z3="0.435413"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.029989"
                        y3="3.509323"
                        z3="2.423217"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.444501"
                        y3="1.785498"
                        z3="6.296607"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.482902"
                        y3="3.06074"
                        z3="1.677698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.631513"
                        y3="-0.67422"
                        z3="4.230642"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19055"
                        y3="1.888184"
                        z3="6.922239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
               </bondArray>
               <formula concise="H3O19Ta6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1389.675999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3HO.16O.6Ta/h3*1H;;;;;;;;;;;;;;;;;;;;;;/rH3O19Ta6/c1-20-8-21(2)12-22(3,9-20)14-24(5,11-20)15-23(4,10-20,13-21)18-25(6,7,16-21,17-22)19-24/h12,15-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23;1;9;10;11;12;13/CRV:3*1.1;;;;;;;;;;;;;;;;;;;;;;/rA:28nTaOO1OOO3O1OTaTaTaTaTaO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s3s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.6019,1.6711,2.9849;2.4441,.3005,1.8413;3.9441,1.8274,3.5544;2.07,3.0965,1.708;1.6798,2.9427,4.5096;1.879,.1974,4.6014;-.1591,1.4187,2.713;5.8169,.6152,5.3246;4.4528,.2448,1.8222;3.9636,3.6035,1.7077;3.9708,.0192,5.1177;6.3119,2.0398,4.0394;3.4806,3.5993,5.0186;3.1167,4.8239,6.2922;4.2654,-.9479,3.4992;3.8273,-1.2584,6.3704;8.0728,2.2672,4.3294;5.4641,3.406,5.1861;4.8276,-.9863,.5588;4.4667,1.9491,.7715;6.2611,.7568,2.5317;3.694,4.6499,3.3876;4.0884,4.8609,.4354;6.03,3.5093,2.4232;3.4445,1.7855,6.2966;6.4829,3.0607,1.6777;1.6315,-.6742,4.2306;4.1905,1.8882,6.9222;/R:/0/N:19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22,9,11,1,12,10,13/E:(6,7)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,12.3,15.3,16.3,25.6</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">133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</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">-5.853 -5.806 -5.788 -5.684 -5.558 -5.461 -5.437 -5.370 -5.356 -5.331 -1.013 -0.840 -0.644 -0.375 -0.214 0.008 0.115 0.152 0.183 0.243</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">0.00000000028168</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00018580070750</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00015376470190</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">2.1678 -1.0398 -1.1945 -1.0229 -1.0428 -0.9063 -0.9562 -1.0260 2.1461 2.1576 2.1982 2.1697 2.1823 -0.9618 -1.0180 -0.9419 -0.9548 -1.0476 -0.9646 -1.0397 -1.0441 -1.0345 -0.9464 -0.9101 -0.9100 0.3143 0.3113 0.3149</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="28">2.1164 1.9294 1.9122 1.9326 1.9305 1.8764 1.9389 1.9330 2.1211 2.1185 2.1171 2.1162 2.1156 1.9372 1.9331 1.9406 1.9388 1.9296 1.9370 1.9298 1.9290 1.9316 1.9412 1.8820 1.8781 0.5835 0.5886 0.5844</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="28">6.0943 5.0845 5.2609 5.0613 5.0866 4.9970 4.9917 5.0637 6.0998 6.0963 6.0899 6.0948 6.0889 4.9995 5.0568 4.9750 4.9903 5.0920 5.0025 5.0832 5.0892 5.0756 4.9788 4.9945 4.9997 0.1022 0.1001 0.1008</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="28">2.5875 0.0259 0.0215 0.0289 0.0258 0.0328 0.0257 0.0294 2.5985 2.5942 2.5614 2.5853 2.5787 0.0251 0.0280 0.0263 0.0257 0.0260 0.0251 0.0268 0.0258 0.0274 0.0264 0.0336 0.0322 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="28">14.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0345 14.0334 14.0334 14.0341 14.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">Ta O O O O O O O Ta Ta Ta Ta Ta O O O O O O O O O O O O H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="28">2.306470 -1.069143 -1.199313 -1.048242 -1.061842 -0.673956 -1.046631 -1.036207 2.313656 2.298601 2.309732 2.306772 2.314494 -1.057147 -1.044965 -1.026120 -1.046789 -1.062833 -1.063621 -1.057775 -1.066363 -1.055475 -1.033120 -0.686250 -0.682297 0.049360 0.063058 0.055947</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="28">1.820727 -0.913634 -0.516684 -0.885814 -0.906240 -0.839898 -0.969000 -0.867239 1.816615 1.829641 1.831207 1.821387 1.823074 -0.982665 -0.895061 -0.932185 -0.967553 -0.897758 -0.998798 -0.898239 -0.911498 -0.895812 -0.948172 -0.870081 -0.855634 0.332636 0.343030 0.333649</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="28">1.892956 -0.988347 -0.626342 -0.942559 -0.965008 -0.876614 -0.936704 -0.928566 1.913125 1.911194 1.880576 1.888865 1.890002 -0.954349 -0.942278 -0.915849 -0.932228 -0.966502 -0.954761 -0.963414 -0.993256 -0.955015 -0.916889 -0.882174 -0.843090 0.371200 0.385287 0.350740</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-94.60068070 -46.46729454 -80.52037481</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">132.63494642</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-143.93783317 -189.11377328 -361.53506901 166.31384154 -181.58568709 -22.37600837</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-178.3196</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">214.0895</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-23.1724</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-223.8616</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-36.9778</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-248.2419</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 13:08:40  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 13:08:40  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 13:08:40  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 13:08:41  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">Apr01-2021 13:08:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr01-2021 13:08:43  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">Apr01-2021 13:08:44  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-5</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.08971264</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.10247818</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11352055</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11625421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11806943</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11885746</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11926886</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11944125</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11954809</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11962857</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11973797</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11981586</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11985172</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11992330</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.11996352</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12004206</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12013185</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12027910</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12069529</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12120888</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12210667</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12214935</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12240152</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12253703</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12261581</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12266132</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12269040</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12269672</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12270984</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12271963</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.12272397</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
