<?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">Mar04-2021 11:43:54</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="Nb"
                        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="Nb"
                        id="a9"
                        x3="4.4359"
                        y3="0.2409"
                        z3="1.8564"/>
                  <atom elementType="Nb"
                        id="a10"
                        x3="3.9457"
                        y3="3.6171"
                        z3="1.7528"/>
                  <atom elementType="Nb"
                        id="a11"
                        x3="4.0187"
                        y3="0.1078"
                        z3="5.2348"/>
                  <atom elementType="Nb"
                        id="a12"
                        x3="6.3949"
                        y3="2.0355"
                        z3="3.9930"/>
                  <atom elementType="Nb"
                        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="H3Nb6O19"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">861.4268800000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-13-2(8)15-4(10)16-3(9,14-1)21-5(11,17-1,19-2,23-4)25-6(12,18-1,20-2,22-3)24-4/h13,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOOOOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:11,1,12,10,13,9,16,7,17,23,14,19,6,8,4,24,25,15,5,2,18,21,22,20,3/CRV:5.6,6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.3,16.3,17.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2523" startLine="2521">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2527" startLine="2525">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2536" startLine="2529">
                     <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="Nb" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Nb</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar04-2021 11:43:52</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">Niobium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="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">Mar04-2021 11:43:53</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">Mar04-2021 11:43:51</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">-8.98476067</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12673834</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">0.02968271</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">0.12673834</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02968271</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05783317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00981088</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="Nb"
                                 id="a1"
                                 x3="1.572241"
                                 y3="1.689431"
                                 z3="2.994944"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.393302"
                                 y3="0.300602"
                                 z3="1.841352"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.979185"
                                 y3="1.857385"
                                 z3="3.499204"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.026743"
                                 y3="3.120047"
                                 z3="1.701999"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.673243"
                                 y3="2.961082"
                                 z3="4.522033"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.895229"
                                 y3="0.122796"
                                 z3="4.560977"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.197216"
                                 y3="1.452371"
                                 z3="2.75381"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.93188"
                                 y3="0.58905"
                                 z3="5.27225"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.436226"
                                 y3="0.241374"
                                 z3="1.853702"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.946506"
                                 y3="3.616328"
                                 z3="1.74322"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.022532"
                                 y3="0.097837"
                                 z3="5.224323"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.393895"
                                 y3="2.038052"
                                 z3="3.990988"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.531355"
                                 y3="3.48648"
                                 z3="5.104055"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.197467"
                                 y3="4.715318"
                                 z3="6.378455"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.256075"
                                 y3="-0.901737"
                                 z3="3.539885"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.897887"
                                 y3="-1.187176"
                                 z3="6.461679"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.162869"
                                 y3="2.266235"
                                 z3="4.236007"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.567263"
                                 y3="3.415526"
                                 z3="5.133188"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.773242"
                                 y3="-1.010726"
                                 z3="0.592007"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.437044"
                                 y3="1.95453"
                                 z3="0.75833"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.30315"
                                 y3="0.75415"
                                 z3="2.46124"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.720591"
                                 y3="4.617092"
                                 z3="3.433712"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.072565"
                                 y3="4.90486"
                                 z3="0.490911"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.098467"
                                 y3="3.493735"
                                 z3="2.322413"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.519221"
                                 y3="1.760612"
                                 z3="6.25366"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.38557"
                                 y3="2.900517"
                                 z3="1.593772"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.933478"
                                 y3="-0.654229"
                                 z3="3.962902"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.389953"
                                 y3="2.065219"
                                 z3="7.174633"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5722,1.6894,2.9949;2.3933,.3006,1.8414;3.9792,1.8574,3.4992;2.0267,3.12,1.702;1.6732,2.9611,4.522;1.8952,.1228,4.561;-.1972,1.4524,2.7538;5.9319,.589,5.2722;4.4362,.2414,1.8537;3.9465,3.6163,1.7432;4.0225,.0978,5.2243;6.3939,2.0381,3.991;3.5314,3.4865,5.1041;3.1975,4.7153,6.3785;4.2561,-.9017,3.5399;3.8979,-1.1872,6.4617;8.1629,2.2662,4.236;5.5673,3.4155,5.1332;4.7732,-1.0107,.592;4.437,1.9545,.7583;6.3031,.7541,2.4612;3.7206,4.6171,3.4337;4.0726,4.9049,.4909;6.0985,3.4937,2.3224;3.5192,1.7606,6.2537;6.3856,2.9005,1.5938;1.9335,-.6542,3.9629;3.39,2.0652,7.1746;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</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">-8.99637070</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08124927</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">0.01877087</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">0.08124927</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01877087</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11507937</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02101158</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="Nb"
                                 id="a1"
                                 x3="1.574076"
                                 y3="1.695146"
                                 z3="2.989342"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.397212"
                                 y3="0.299219"
                                 z3="1.848597"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.976373"
                                 y3="1.861183"
                                 z3="3.511179"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.029884"
                                 y3="3.118774"
                                 z3="1.694852"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.692825"
                                 y3="2.972655"
                                 z3="4.523511"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.905782"
                                 y3="0.140303"
                                 z3="4.569061"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.191201"
                                 y3="1.455758"
                                 z3="2.761944"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.909828"
                                 y3="0.59435"
                                 z3="5.275185"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.437341"
                                 y3="0.242542"
                                 z3="1.844759"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.948763"
                                 y3="3.615263"
                                 z3="1.721163"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.03168"
                                 y3="0.073791"
                                 z3="5.196596"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.391821"
                                 y3="2.043804"
                                 z3="3.984383"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.533818"
                                 y3="3.532587"
                                 z3="5.064467"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201699"
                                 y3="4.714925"
                                 z3="6.366914"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.264474"
                                 y3="-0.908284"
                                 z3="3.546746"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.906814"
                                 y3="-1.187604"
                                 z3="6.436361"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.152734"
                                 y3="2.269041"
                                 z3="4.239786"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.552097"
                                 y3="3.422637"
                                 z3="5.126865"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.773662"
                                 y3="-1.010168"
                                 z3="0.594848"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.437625"
                                 y3="1.948213"
                                 z3="0.753472"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.29958"
                                 y3="0.753694"
                                 z3="2.467501"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.720607"
                                 y3="4.637763"
                                 z3="3.41236"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.075793"
                                 y3="4.889421"
                                 z3="0.464659"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.095897"
                                 y3="3.496129"
                                 z3="2.318352"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.499206"
                                 y3="1.774945"
                                 z3="6.321531"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.399888"
                                 y3="2.914215"
                                 z3="1.587898"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9207"
                                 y3="-0.64368"
                                 z3="3.979044"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.380987"
                                 y3="1.95014"
                                 z3="7.254275"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5741,1.6951,2.9893;2.3972,.2992,1.8486;3.9764,1.8612,3.5112;2.0299,3.1188,1.6949;1.6928,2.9727,4.5235;1.9058,.1403,4.5691;-.1912,1.4558,2.7619;5.9098,.5944,5.2752;4.4373,.2425,1.8448;3.9488,3.6153,1.7212;4.0317,.0738,5.1966;6.3918,2.0438,3.9844;3.5338,3.5326,5.0645;3.2017,4.7149,6.3669;4.2645,-.9083,3.5467;3.9068,-1.1876,6.4364;8.1527,2.269,4.2398;5.5521,3.4226,5.1269;4.7737,-1.0102,.5948;4.4376,1.9482,.7535;6.2996,.7537,2.4675;3.7206,4.6378,3.4124;4.0758,4.8894,.4647;6.0959,3.4961,2.3184;3.4992,1.7749,6.3215;6.3999,2.9142,1.5879;1.9207,-.6437,3.979;3.381,1.9501,7.2543;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</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">-9.00748871</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03559844</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">0.00871565</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">0.03559844</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00871565</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05788516</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01059148</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="Nb"
                                 id="a1"
                                 x3="1.575808"
                                 y3="1.696782"
                                 z3="2.988239"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.400453"
                                 y3="0.297447"
                                 z3="1.85288"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.975096"
                                 y3="1.862219"
                                 z3="3.519801"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.032629"
                                 y3="3.118837"
                                 z3="1.692986"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.69955"
                                 y3="2.976422"
                                 z3="4.522856"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.908406"
                                 y3="0.147793"
                                 z3="4.574469"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.190668"
                                 y3="1.456107"
                                 z3="2.765938"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.904269"
                                 y3="0.599836"
                                 z3="5.278155"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.438068"
                                 y3="0.243463"
                                 z3="1.839258"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.950168"
                                 y3="3.615485"
                                 z3="1.711023"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.036327"
                                 y3="0.05965"
                                 z3="5.181177"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.390551"
                                 y3="2.046849"
                                 z3="3.981793"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.535251"
                                 y3="3.558422"
                                 z3="5.042572"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201973"
                                 y3="4.726963"
                                 z3="6.364334"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.268507"
                                 y3="-0.919775"
                                 z3="3.544792"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.908499"
                                 y3="-1.199344"
                                 z3="6.435638"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.15205"
                                 y3="2.271259"
                                 z3="4.242096"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.547861"
                                 y3="3.425537"
                                 z3="5.123966"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.77479"
                                 y3="-1.010481"
                                 z3="0.591763"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.438533"
                                 y3="1.946025"
                                 z3="0.751775"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.29717"
                                 y3="0.751906"
                                 z3="2.471613"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.719531"
                                 y3="4.654313"
                                 z3="3.400262"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.077656"
                                 y3="4.883088"
                                 z3="0.449457"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.093739"
                                 y3="3.49895"
                                 z3="2.31894"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.493119"
                                 y3="1.78178"
                                 z3="6.338346"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.410052"
                                 y3="2.927247"
                                 z3="1.585871"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.902057"
                                 y3="-0.642275"
                                 z3="3.992336"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.378518"
                                 y3="1.892255"
                                 z3="7.293313"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5758,1.6968,2.9882;2.4005,.2974,1.8529;3.9751,1.8622,3.5198;2.0326,3.1188,1.693;1.6995,2.9764,4.5229;1.9084,.1478,4.5745;-.1907,1.4561,2.7659;5.9043,.5998,5.2782;4.4381,.2435,1.8393;3.9502,3.6155,1.711;4.0363,.0597,5.1812;6.3906,2.0468,3.9818;3.5353,3.5584,5.0426;3.202,4.727,6.3643;4.2685,-.9198,3.5448;3.9085,-1.1993,6.4356;8.152,2.2713,4.2421;5.5479,3.4255,5.124;4.7748,-1.0105,.5918;4.4385,1.946,.7518;6.2972,.7519,2.4716;3.7195,4.6543,3.4003;4.0777,4.8831,.4495;6.0937,3.4989,2.3189;3.4931,1.7818,6.3383;6.4101,2.9272,1.5859;1.9021,-.6423,3.9923;3.3785,1.8923,7.2933;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</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">-9.01016159</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01693346</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">0.00463925</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">0.01693346</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00463925</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06538290</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01209930</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="Nb"
                                 id="a1"
                                 x3="1.578625"
                                 y3="1.696666"
                                 z3="2.992277"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.405557"
                                 y3="0.294998"
                                 z3="1.860246"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.97376"
                                 y3="1.861812"
                                 z3="3.534699"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.037527"
                                 y3="3.119182"
                                 z3="1.695495"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.702386"
                                 y3="2.979116"
                                 z3="4.521868"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.907636"
                                 y3="0.152698"
                                 z3="4.584004"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.190107"
                                 y3="1.454925"
                                 z3="2.771929"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.904189"
                                 y3="0.607149"
                                 z3="5.284317"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.438853"
                                 y3="0.244893"
                                 z3="1.834335"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.95183"
                                 y3="3.616361"
                                 z3="1.703679"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.040565"
                                 y3="0.042467"
                                 z3="5.166057"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.388441"
                                 y3="2.049774"
                                 z3="3.983069"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.536818"
                                 y3="3.58846"
                                 z3="5.020245"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201557"
                                 y3="4.752224"
                                 z3="6.357737"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.272191"
                                 y3="-0.940722"
                                 z3="3.538094"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.907444"
                                 y3="-1.21417"
                                 z3="6.440515"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.153065"
                                 y3="2.273945"
                                 z3="4.246182"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.546983"
                                 y3="3.428733"
                                 z3="5.123251"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.776549"
                                 y3="-1.0090"
                                 z3="0.586021"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.439877"
                                 y3="1.945173"
                                 z3="0.752675"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.292881"
                                 y3="0.748538"
                                 z3="2.478883"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.717484"
                                 y3="4.678085"
                                 z3="3.388095"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.079318"
                                 y3="4.87607"
                                 z3="0.434486"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.08956"
                                 y3="3.503356"
                                 z3="2.325383"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.491544"
                                 y3="1.787224"
                                 z3="6.331116"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.423911"
                                 y3="2.948944"
                                 z3="1.587419"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.866422"
                                 y3="-0.647015"
                                 z3="4.016809"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.385098"
                                 y3="1.826872"
                                 z3="7.296762"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5786,1.6967,2.9923;2.4056,.295,1.8602;3.9738,1.8618,3.5347;2.0375,3.1192,1.6955;1.7024,2.9791,4.5219;1.9076,.1527,4.584;-.1901,1.4549,2.7719;5.9042,.6071,5.2843;4.4389,.2449,1.8343;3.9518,3.6164,1.7037;4.0406,.0425,5.1661;6.3884,2.0498,3.9831;3.5368,3.5885,5.0202;3.2016,4.7522,6.3577;4.2722,-.9407,3.5381;3.9074,-1.2142,6.4405;8.1531,2.2739,4.2462;5.547,3.4287,5.1233;4.7765,-1.009,.586;4.4399,1.9452,.7527;6.2929,.7485,2.4789;3.7175,4.6781,3.3881;4.0793,4.8761,.4345;6.0896,3.5034,2.3254;3.4915,1.7872,6.3311;6.4239,2.9489,1.5874;1.8664,-.647,4.0168;3.3851,1.8269,7.2968;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01170492</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01490396</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">0.00333687</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">0.01490396</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00333687</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04467324</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01177497</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="Nb"
                                 id="a1"
                                 x3="1.581975"
                                 y3="1.694234"
                                 z3="3.001235"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.411228"
                                 y3="0.293813"
                                 z3="1.867462"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.972849"
                                 y3="1.859287"
                                 z3="3.551268"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.043632"
                                 y3="3.118915"
                                 z3="1.701873"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.700479"
                                 y3="2.981171"
                                 z3="4.520394"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.90361"
                                 y3="0.15166"
                                 z3="4.594145"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.186992"
                                 y3="1.45194"
                                 z3="2.777451"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.908213"
                                 y3="0.610215"
                                 z3="5.289989"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.439725"
                                 y3="0.246347"
                                 z3="1.831374"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.953247"
                                 y3="3.617157"
                                 z3="1.701586"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.042133"
                                 y3="0.02834"
                                 z3="5.15705"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.385709"
                                 y3="2.050659"
                                 z3="3.989297"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.538015"
                                 y3="3.610977"
                                 z3="5.006583"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201717"
                                 y3="4.778551"
                                 z3="6.343795"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.274208"
                                 y3="-0.961033"
                                 z3="3.529967"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.903874"
                                 y3="-1.220519"
                                 z3="6.44339"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.152685"
                                 y3="2.275098"
                                 z3="4.249944"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.548708"
                                 y3="3.431945"
                                 z3="5.125478"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.778588"
                                 y3="-1.004108"
                                 z3="0.579449"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.441393"
                                 y3="1.946348"
                                 z3="0.754894"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.287612"
                                 y3="0.745452"
                                 z3="2.486342"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.715737"
                                 y3="4.69843"
                                 z3="3.381123"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.079777"
                                 y3="4.869463"
                                 z3="0.425929"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.083919"
                                 y3="3.507528"
                                 z3="2.336714"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.494783"
                                 y3="1.787821"
                                 z3="6.299513"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.436839"
                                 y3="2.973013"
                                 z3="1.593093"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.825279"
                                 y3="-0.658141"
                                 z3="4.046169"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.40102"
                                 y3="1.782199"
                                 z3="7.270146"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.582,1.6942,3.0012;2.4112,.2938,1.8675;3.9728,1.8593,3.5513;2.0436,3.1189,1.7019;1.7005,2.9812,4.5204;1.9036,.1517,4.5941;-.187,1.4519,2.7775;5.9082,.6102,5.29;4.4397,.2463,1.8314;3.9532,3.6172,1.7016;4.0421,.0283,5.157;6.3857,2.0507,3.9893;3.538,3.611,5.0066;3.2017,4.7786,6.3438;4.2742,-.961,3.53;3.9039,-1.2205,6.4434;8.1527,2.2751,4.2499;5.5487,3.4319,5.1255;4.7786,-1.0041,.5794;4.4414,1.9463,.7549;6.2876,.7455,2.4863;3.7157,4.6984,3.3811;4.0798,4.8695,.4259;6.0839,3.5075,2.3367;3.4948,1.7878,6.2995;6.4368,2.973,1.5931;1.8253,-.6581,4.0462;3.401,1.7822,7.2701;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01255635</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01048327</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">0.00283250</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">0.01048327</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00283250</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03736864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00923050</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="Nb"
                                 id="a1"
                                 x3="1.584847"
                                 y3="1.690646"
                                 z3="3.011198"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.415576"
                                 y3="0.295575"
                                 z3="1.869983"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.972397"
                                 y3="1.85514"
                                 z3="3.56266"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.048553"
                                 y3="3.117492"
                                 z3="1.708155"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.69553"
                                 y3="2.98438"
                                 z3="4.518265"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.898093"
                                 y3="0.146075"
                                 z3="4.600276"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.182346"
                                 y3="1.447605"
                                 z3="2.779361"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.912635"
                                 y3="0.604756"
                                 z3="5.291366"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.440954"
                                 y3="0.247014"
                                 z3="1.83024"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.95386"
                                 y3="3.617048"
                                 z3="1.702907"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.040105"
                                 y3="0.022125"
                                 z3="5.15649"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.382688"
                                 y3="2.048736"
                                 z3="3.998454"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.538363"
                                 y3="3.617817"
                                 z3="5.006052"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201938"
                                 y3="4.792806"
                                 z3="6.330968"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.274375"
                                 y3="-0.968708"
                                 z3="3.525859"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.898817"
                                 y3="-1.217278"
                                 z3="6.444169"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.15038"
                                 y3="2.274283"
                                 z3="4.2513"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.550437"
                                 y3="3.435188"
                                 z3="5.129835"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.781212"
                                 y3="-0.998215"
                                 z3="0.573468"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.443032"
                                 y3="1.948716"
                                 z3="0.755107"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.283527"
                                 y3="0.744956"
                                 z3="2.490198"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.715591"
                                 y3="4.704995"
                                 z3="3.381734"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.078764"
                                 y3="4.866158"
                                 z3="0.42442"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.078122"
                                 y3="3.509615"
                                 z3="2.348129"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498891"
                                 y3="1.783382"
                                 z3="6.262317"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.444823"
                                 y3="2.990641"
                                 z3="1.60052"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.794254"
                                 y3="-0.671436"
                                 z3="4.069442"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.424546"
                                 y3="1.777248"
                                 z3="7.232777"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5848,1.6906,3.0112;2.4156,.2956,1.87;3.9724,1.8551,3.5627;2.0486,3.1175,1.7082;1.6955,2.9844,4.5183;1.8981,.1461,4.6003;-.1823,1.4476,2.7794;5.9126,.6048,5.2914;4.441,.247,1.8302;3.9539,3.617,1.7029;4.0401,.0221,5.1565;6.3827,2.0487,3.9985;3.5384,3.6178,5.0061;3.2019,4.7928,6.331;4.2744,-.9687,3.5259;3.8988,-1.2173,6.4442;8.1504,2.2743,4.2513;5.5504,3.4352,5.1298;4.7812,-.9982,.5735;4.443,1.9487,.7551;6.2835,.745,2.4902;3.7156,4.705,3.3817;4.0788,4.8662,.4244;6.0781,3.5096,2.3481;3.4989,1.7834,6.2623;6.4448,2.9906,1.6005;1.7943,-.6714,4.0694;3.4245,1.7772,7.2328;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01306281</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00558776</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">0.00148411</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">0.00558776</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148411</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01528243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00357763</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="Nb"
                                 id="a1"
                                 x3="1.586227"
                                 y3="1.689159"
                                 z3="3.01497"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.417597"
                                 y3="0.297723"
                                 z3="1.868546"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.971928"
                                 y3="1.852712"
                                 z3="3.565875"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.050281"
                                 y3="3.116383"
                                 z3="1.709478"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.693589"
                                 y3="2.987193"
                                 z3="4.517091"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.895692"
                                 y3="0.144295"
                                 z3="4.601745"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.180011"
                                 y3="1.444936"
                                 z3="2.778788"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.913074"
                                 y3="0.599692"
                                 z3="5.290715"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.442052"
                                 y3="0.246945"
                                 z3="1.82888"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.953981"
                                 y3="3.616528"
                                 z3="1.701761"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.03843"
                                 y3="0.020414"
                                 z3="5.156588"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.380507"
                                 y3="2.0472"
                                 z3="4.00296"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.538308"
                                 y3="3.618356"
                                 z3="5.007237"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.201446"
                                 y3="4.794184"
                                 z3="6.32931"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.274455"
                                 y3="-0.967431"
                                 z3="3.525648"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.896157"
                                 y3="-1.215937"
                                 z3="6.444807"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.148264"
                                 y3="2.273725"
                                 z3="4.251263"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.549904"
                                 y3="3.436983"
                                 z3="5.132187"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.783303"
                                 y3="-0.996201"
                                 z3="0.570371"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.444249"
                                 y3="1.949626"
                                 z3="0.753078"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.28217"
                                 y3="0.746144"
                                 z3="2.490404"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.716058"
                                 y3="4.703451"
                                 z3="3.382646"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.078132"
                                 y3="4.865771"
                                 z3="0.423214"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.074958"
                                 y3="3.509847"
                                 z3="2.352374"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498651"
                                 y3="1.781255"
                                 z3="6.250974"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.4479"
                                 y3="2.996659"
                                 z3="1.604016"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.782835"
                                 y3="-0.676757"
                                 z3="4.078718"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.439828"
                                 y3="1.783908"
                                 z3="7.222005"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5862,1.6892,3.015;2.4176,.2977,1.8685;3.9719,1.8527,3.5659;2.0503,3.1164,1.7095;1.6936,2.9872,4.5171;1.8957,.1443,4.6017;-.18,1.4449,2.7788;5.9131,.5997,5.2907;4.4421,.2469,1.8289;3.954,3.6165,1.7018;4.0384,.0204,5.1566;6.3805,2.0472,4.003;3.5383,3.6184,5.0072;3.2014,4.7942,6.3293;4.2745,-.9674,3.5256;3.8962,-1.2159,6.4448;8.1483,2.2737,4.2513;5.5499,3.437,5.1322;4.7833,-.9962,.5704;4.4442,1.9496,.7531;6.2822,.7461,2.4904;3.7161,4.7035,3.3826;4.0781,4.8658,.4232;6.075,3.5098,2.3524;3.4987,1.7813,6.251;6.4479,2.9967,1.604;1.7828,-.6768,4.0787;3.4398,1.7839,7.222;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01317504</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00520176</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">0.00134319</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">0.00520176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00134319</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02712683</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00521419</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="Nb"
                                 id="a1"
                                 x3="1.5885"
                                 y3="1.687242"
                                 z3="3.019535"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.421082"
                                 y3="0.301393"
                                 z3="1.864982"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.970729"
                                 y3="1.848789"
                                 z3="3.569966"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.052616"
                                 y3="3.114663"
                                 z3="1.710122"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.691429"
                                 y3="2.991796"
                                 z3="4.515253"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.892455"
                                 y3="0.14335"
                                 z3="4.603308"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.176501"
                                 y3="1.440599"
                                 z3="2.777444"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.912282"
                                 y3="0.59214"
                                 z3="5.289996"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.444122"
                                 y3="0.246632"
                                 z3="1.825633"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.954187"
                                 y3="3.615579"
                                 z3="1.697734"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.035874"
                                 y3="0.017162"
                                 z3="5.155329"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.376296"
                                 y3="2.044891"
                                 z3="4.009368"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.538037"
                                 y3="3.619804"
                                 z3="5.007786"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.200073"
                                 y3="4.793948"
                                 z3="6.330445"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.274785"
                                 y3="-0.964714"
                                 z3="3.525291"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.892033"
                                 y3="-1.21649"
                                 z3="6.445657"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.144229"
                                 y3="2.273201"
                                 z3="4.251468"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.548014"
                                 y3="3.439309"
                                 z3="5.135976"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.787165"
                                 y3="-0.994339"
                                 z3="0.565576"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.446482"
                                 y3="1.950638"
                                 z3="0.748759"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.280358"
                                 y3="0.748612"
                                 z3="2.490078"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.716716"
                                 y3="4.700016"
                                 z3="3.382908"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.077229"
                                 y3="4.865718"
                                 z3="0.419776"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.069804"
                                 y3="3.510171"
                                 z3="2.357719"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.496115"
                                 y3="1.779021"
                                 z3="6.240874"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.452752"
                                 y3="3.004902"
                                 z3="1.609266"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.766147"
                                 y3="-0.68303"
                                 z3="4.092456"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.466955"
                                 y3="1.795756"
                                 z3="7.212948"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5885,1.6872,3.0195;2.4211,.3014,1.865;3.9707,1.8488,3.57;2.0526,3.1147,1.7101;1.6914,2.9918,4.5153;1.8925,.1434,4.6033;-.1765,1.4406,2.7774;5.9123,.5921,5.29;4.4441,.2466,1.8256;3.9542,3.6156,1.6977;4.0359,.0172,5.1553;6.3763,2.0449,4.0094;3.538,3.6198,5.0078;3.2001,4.7939,6.3304;4.2748,-.9647,3.5253;3.892,-1.2165,6.4457;8.1442,2.2732,4.2515;5.548,3.4393,5.136;4.7872,-.9943,.5656;4.4465,1.9506,.7488;6.2804,.7486,2.4901;3.7167,4.7,3.3829;4.0772,4.8657,.4198;6.0698,3.5102,2.3577;3.4961,1.779,6.2409;6.4528,3.0049,1.6093;1.7661,-.683,4.0925;3.467,1.7958,7.2129;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01330207</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00477661</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">0.00131291</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">0.00477661</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131291</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03816086</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00654539</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="Nb"
                                 id="a1"
                                 x3="1.59139"
                                 y3="1.685213"
                                 z3="3.023542"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.425754"
                                 y3="0.305802"
                                 z3="1.859532"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.96866"
                                 y3="1.843805"
                                 z3="3.574188"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.055109"
                                 y3="3.112822"
                                 z3="1.709709"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.689432"
                                 y3="2.99665"
                                 z3="4.513039"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.88887"
                                 y3="0.143819"
                                 z3="4.604344"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.172344"
                                 y3="1.435231"
                                 z3="2.775449"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.910021"
                                 y3="0.584185"
                                 z3="5.290112"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.446916"
                                 y3="0.246055"
                                 z3="1.820624"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.954488"
                                 y3="3.614538"
                                 z3="1.690961"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.032729"
                                 y3="0.012577"
                                 z3="5.152417"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.370195"
                                 y3="2.042231"
                                 z3="4.016396"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.537287"
                                 y3="3.621899"
                                 z3="5.00743"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.197737"
                                 y3="4.791366"
                                 z3="6.334914"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.275144"
                                 y3="-0.96216"
                                 z3="3.52393"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.886918"
                                 y3="-1.220205"
                                 z3="6.4452"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.138374"
                                 y3="2.272954"
                                 z3="4.252478"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.54497"
                                 y3="3.4411"
                                 z3="5.140948"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.792431"
                                 y3="-0.99361"
                                 z3="0.560114"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.449492"
                                 y3="1.951629"
                                 z3="0.74294"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.2784"
                                 y3="0.751852"
                                 z3="2.489344"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.717149"
                                 y3="4.69547"
                                 z3="3.382123"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.076165"
                                 y3="4.866494"
                                 z3="0.414545"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.063453"
                                 y3="3.510762"
                                 z3="2.36293"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.490903"
                                 y3="1.777118"
                                 z3="6.236249"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.458431"
                                 y3="3.013373"
                                 z3="1.615685"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.746775"
                                 y3="-0.688564"
                                 z3="4.108088"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.505116"
                                 y3="1.814356"
                                 z3="7.208419"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5914,1.6852,3.0235;2.4258,.3058,1.8595;3.9687,1.8438,3.5742;2.0551,3.1128,1.7097;1.6894,2.9966,4.513;1.8889,.1438,4.6043;-.1723,1.4352,2.7754;5.91,.5842,5.2901;4.4469,.2461,1.8206;3.9545,3.6145,1.691;4.0327,.0126,5.1524;6.3702,2.0422,4.0164;3.5373,3.6219,5.0074;3.1977,4.7914,6.3349;4.2751,-.9622,3.5239;3.8869,-1.2202,6.4452;8.1384,2.273,4.2525;5.545,3.4411,5.1409;4.7924,-.9936,.5601;4.4495,1.9516,.7429;6.2784,.7519,2.4893;3.7171,4.6955,3.3821;4.0762,4.8665,.4145;6.0635,3.5108,2.3629;3.4909,1.7771,6.2362;6.4584,3.0134,1.6157;1.7468,-.6886,4.1081;3.5051,1.8144,7.2084;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01342275</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00552951</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">0.00135948</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">0.00552951</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135948</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05098059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00821388</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="Nb"
                                 id="a1"
                                 x3="1.594718"
                                 y3="1.683075"
                                 z3="3.026299"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.431465"
                                 y3="0.310167"
                                 z3="1.852701"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.965587"
                                 y3="1.837892"
                                 z3="3.578569"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.057645"
                                 y3="3.111281"
                                 z3="1.708388"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.68744"
                                 y3="3.000151"
                                 z3="4.510673"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.884983"
                                 y3="0.145409"
                                 z3="4.604527"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.167827"
                                 y3="1.429218"
                                 z3="2.772919"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.906277"
                                 y3="0.577275"
                                 z3="5.292013"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.450163"
                                 y3="0.245245"
                                 z3="1.814208"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.95494"
                                 y3="3.613874"
                                 z3="1.682258"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.028963"
                                 y3="0.006796"
                                 z3="5.147876"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.362207"
                                 y3="2.039439"
                                 z3="4.023546"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.53566"
                                 y3="3.624122"
                                 z3="5.006508"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.194293"
                                 y3="4.786515"
                                 z3="6.341822"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.275199"
                                 y3="-0.961664"
                                 z3="3.520674"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.880872"
                                 y3="-1.227687"
                                 z3="6.441625"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.130651"
                                 y3="2.272886"
                                 z3="4.25506"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.541025"
                                 y3="3.441571"
                                 z3="5.14726"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.798783"
                                 y3="-0.994357"
                                 z3="0.55466"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.453084"
                                 y3="1.952787"
                                 z3="0.736694"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.276292"
                                 y3="0.755216"
                                 z3="2.488754"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.716862"
                                 y3="4.690821"
                                 z3="3.380484"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.074994"
                                 y3="4.868501"
                                 z3="0.408356"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.056459"
                                 y3="3.511877"
                                 z3="2.367758"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.483304"
                                 y3="1.775172"
                                 z3="6.237991"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.464193"
                                 y3="3.020953"
                                 z3="1.62328"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.725635"
                                 y3="-0.692941"
                                 z3="4.124249"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.556096"
                                 y3="1.843165"
                                 z3="7.206496"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5947,1.6831,3.0263;2.4315,.3102,1.8527;3.9656,1.8379,3.5786;2.0576,3.1113,1.7084;1.6874,3.0002,4.5107;1.885,.1454,4.6045;-.1678,1.4292,2.7729;5.9063,.5773,5.292;4.4502,.2452,1.8142;3.9549,3.6139,1.6823;4.029,.0068,5.1479;6.3622,2.0394,4.0235;3.5357,3.6241,5.0065;3.1943,4.7865,6.3418;4.2752,-.9617,3.5207;3.8809,-1.2277,6.4416;8.1307,2.2729,4.2551;5.541,3.4416,5.1473;4.7988,-.9944,.5547;4.4531,1.9528,.7367;6.2763,.7552,2.4888;3.7169,4.6908,3.3805;4.075,4.8685,.4084;6.0565,3.5119,2.3678;3.4833,1.7752,6.238;6.4642,3.021,1.6233;1.7256,-.6929,4.1242;3.5561,1.8432,7.2065;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01353802</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632307</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">0.00164927</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">0.00632307</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164927</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05504702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00851934</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="Nb"
                                 id="a1"
                                 x3="1.597605"
                                 y3="1.681268"
                                 z3="3.026878"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.43674"
                                 y3="0.312824"
                                 z3="1.846595"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.96213"
                                 y3="1.832396"
                                 z3="3.582453"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.059736"
                                 y3="3.110613"
                                 z3="1.706733"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.685527"
                                 y3="3.000567"
                                 z3="4.508817"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.881573"
                                 y3="0.147355"
                                 z3="4.603983"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.164169"
                                 y3="1.424245"
                                 z3="2.770272"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.901766"
                                 y3="0.573608"
                                 z3="5.29584"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.452914"
                                 y3="0.244438"
                                 z3="1.808274"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.955528"
                                 y3="3.614192"
                                 z3="1.674484"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.025275"
                                 y3="0.001375"
                                 z3="5.142904"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.354118"
                                 y3="2.037258"
                                 z3="4.029182"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.533117"
                                 y3="3.625487"
                                 z3="5.005674"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.190417"
                                 y3="4.78121"
                                 z3="6.348136"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.27488"
                                 y3="-0.96421"
                                 z3="3.516043"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.875261"
                                 y3="-1.237433"
                                 z3="6.434277"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.122707"
                                 y3="2.272819"
                                 z3="4.259176"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.537043"
                                 y3="3.440309"
                                 z3="5.153719"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.804627"
                                 y3="-0.996195"
                                 z3="0.550768"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.45625"
                                 y3="1.95409"
                                 z3="0.732272"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.274383"
                                 y3="0.757456"
                                 z3="2.489039"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.71585"
                                 y3="4.687756"
                                 z3="3.378794"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.074071"
                                 y3="4.871479"
                                 z3="0.403297"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.050752"
                                 y3="3.513424"
                                 z3="2.371361"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.474722"
                                 y3="1.773012"
                                 z3="6.245089"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.468247"
                                 y3="3.025356"
                                 z3="1.630501"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.707749"
                                 y3="-0.695486"
                                 z3="4.137145"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.611144"
                                 y3="1.877548"
                                 z3="7.203949"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5976,1.6813,3.0269;2.4367,.3128,1.8466;3.9621,1.8324,3.5825;2.0597,3.1106,1.7067;1.6855,3.0006,4.5088;1.8816,.1474,4.604;-.1642,1.4242,2.7703;5.9018,.5736,5.2958;4.4529,.2444,1.8083;3.9555,3.6142,1.6745;4.0253,.0014,5.1429;6.3541,2.0373,4.0292;3.5331,3.6255,5.0057;3.1904,4.7812,6.3481;4.2749,-.9642,3.516;3.8753,-1.2374,6.4343;8.1227,2.2728,4.2592;5.537,3.4403,5.1537;4.8046,-.9962,.5508;4.4562,1.9541,.7323;6.2744,.7575,2.489;3.7159,4.6878,3.3788;4.0741,4.8715,.4033;6.0508,3.5134,2.3714;3.4747,1.773,6.2451;6.4682,3.0254,1.6305;1.7077,-.6955,4.1371;3.6111,1.8775,7.2039;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01362701</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00696846</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">0.00198109</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">0.00696846</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00198109</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06589211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00992824</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="Nb"
                                 id="a1"
                                 x3="1.600265"
                                 y3="1.67957"
                                 z3="3.025532"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.441829"
                                 y3="0.31379"
                                 z3="1.841212"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.958119"
                                 y3="1.826799"
                                 z3="3.586734"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.061847"
                                 y3="3.110667"
                                 z3="1.704935"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.683212"
                                 y3="2.997993"
                                 z3="4.507386"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.878185"
                                 y3="0.149396"
                                 z3="4.603265"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.160888"
                                 y3="1.419834"
                                 z3="2.766904"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.895912"
                                 y3="0.572355"
                                 z3="5.30179"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.455258"
                                 y3="0.243673"
                                 z3="1.802742"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.956404"
                                 y3="3.615776"
                                 z3="1.667786"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.021151"
                                 y3="-0.004065"
                                 z3="5.137242"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.345376"
                                 y3="2.035438"
                                 z3="4.034222"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.529239"
                                 y3="3.625975"
                                 z3="5.0051"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.1856"
                                 y3="4.776303"
                                 z3="6.352748"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.27429"
                                 y3="-0.969534"
                                 z3="3.510273"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.869485"
                                 y3="-1.249674"
                                 z3="6.422584"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.113926"
                                 y3="2.272396"
                                 z3="4.265306"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.532296"
                                 y3="3.437278"
                                 z3="5.161243"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.810292"
                                 y3="-0.998454"
                                 z3="0.547881"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.459227"
                                 y3="1.955851"
                                 z3="0.729725"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.272321"
                                 y3="0.758499"
                                 z3="2.490728"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.714143"
                                 y3="4.686178"
                                 z3="3.377457"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.073461"
                                 y3="4.87539"
                                 z3="0.399216"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.04595"
                                 y3="3.515658"
                                 z3="2.374774"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.464325"
                                 y3="1.769865"
                                 z3="6.25633"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.470744"
                                 y3="3.027644"
                                 z3="1.638005"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.690961"
                                 y3="-0.697293"
                                 z3="4.149005"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.677036"
                                 y3="1.919453"
                                 z3="7.195528"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.6003,1.6796,3.0255;2.4418,.3138,1.8412;3.9581,1.8268,3.5867;2.0618,3.1107,1.7049;1.6832,2.998,4.5074;1.8782,.1494,4.6033;-.1609,1.4198,2.7669;5.8959,.5724,5.3018;4.4553,.2437,1.8027;3.9564,3.6158,1.6678;4.0212,-.0041,5.1372;6.3454,2.0354,4.0342;3.5292,3.626,5.0051;3.1856,4.7763,6.3527;4.2743,-.9695,3.5103;3.8695,-1.2497,6.4226;8.1139,2.2724,4.2653;5.5323,3.4373,5.1612;4.8103,-.9985,.5479;4.4592,1.9559,.7297;6.2723,.7585,2.4907;3.7141,4.6862,3.3775;4.0735,4.8754,.3992;6.046,3.5157,2.3748;3.4643,1.7699,6.2563;6.4707,3.0276,1.638;1.691,-.6973,4.149;3.677,1.9195,7.1955;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01366778</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00758835</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">0.00231524</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">0.00758835</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00231524</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08894512</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01302189</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="Nb"
                                 id="a1"
                                 x3="1.602707"
                                 y3="1.677667"
                                 z3="3.0221"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.446674"
                                 y3="0.312647"
                                 z3="1.83682"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.953364"
                                 y3="1.820552"
                                 z3="3.592598"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.064423"
                                 y3="3.111164"
                                 z3="1.703198"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.679639"
                                 y3="2.991963"
                                 z3="4.506451"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.874136"
                                 y3="0.151249"
                                 z3="4.603244"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.157696"
                                 y3="1.415519"
                                 z3="2.761363"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.887717"
                                 y3="0.572431"
                                 z3="5.310514"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.457183"
                                 y3="0.243163"
                                 z3="1.79793"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.957639"
                                 y3="3.619211"
                                 z3="1.663053"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.015724"
                                 y3="-0.009935"
                                 z3="5.13064"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.335422"
                                 y3="2.033659"
                                 z3="4.040148"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.523104"
                                 y3="3.625353"
                                 z3="5.004974"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.17878"
                                 y3="4.773703"
                                 z3="6.353657"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.273232"
                                 y3="-0.977098"
                                 z3="3.503803"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.862368"
                                 y3="-1.264899"
                                 z3="6.405803"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.103576"
                                 y3="2.271222"
                                 z3="4.274847"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.525374"
                                 y3="3.432745"
                                 z3="5.170904"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.816205"
                                 y3="-0.999663"
                                 z3="0.545231"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.462381"
                                 y3="1.958608"
                                 z3="0.729709"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.269724"
                                 y3="0.757967"
                                 z3="2.495202"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.711194"
                                 y3="4.686135"
                                 z3="3.377174"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.073339"
                                 y3="4.880121"
                                 z3="0.396347"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.041589"
                                 y3="3.518397"
                                 z3="2.379847"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.451897"
                                 y3="1.764671"
                                 z3="6.270522"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.471355"
                                 y3="3.028565"
                                 z3="1.647095"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.672933"
                                 y3="-0.699252"
                                 z3="4.162581"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.765981"
                                 y3="1.970898"
                                 z3="7.169895"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.6027,1.6777,3.0221;2.4467,.3126,1.8368;3.9534,1.8206,3.5926;2.0644,3.1112,1.7032;1.6796,2.992,4.5065;1.8741,.1512,4.6032;-.1577,1.4155,2.7614;5.8877,.5724,5.3105;4.4572,.2432,1.7979;3.9576,3.6192,1.6631;4.0157,-.0099,5.1306;6.3354,2.0337,4.0401;3.5231,3.6254,5.005;3.1788,4.7737,6.3537;4.2732,-.9771,3.5038;3.8624,-1.2649,6.4058;8.1036,2.2712,4.2748;5.5254,3.4327,5.1709;4.8162,-.9997,.5452;4.4624,1.9586,.7297;6.2697,.758,2.4952;3.7112,4.6861,3.3772;4.0733,4.8801,.3963;6.0416,3.5184,2.3798;3.4519,1.7647,6.2705;6.4714,3.0286,1.6471;1.6729,-.6993,4.1626;3.766,1.9709,7.1699;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01371383</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01023484</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">0.00273809</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">0.01023484</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00273809</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04336429</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00625193</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="Nb"
                                 id="a1"
                                 x3="1.601354"
                                 y3="1.677799"
                                 z3="3.015389"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.444998"
                                 y3="0.307286"
                                 z3="1.838738"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.95236"
                                 y3="1.820336"
                                 z3="3.59348"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.064452"
                                 y3="3.112086"
                                 z3="1.702081"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.677464"
                                 y3="2.984637"
                                 z3="4.507467"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.873477"
                                 y3="0.152042"
                                 z3="4.603893"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.159053"
                                 y3="1.416705"
                                 z3="2.7558"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.882471"
                                 y3="0.576242"
                                 z3="5.315604"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.456129"
                                 y3="0.243849"
                                 z3="1.799555"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.958029"
                                 y3="3.623329"
                                 z3="1.667279"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.013394"
                                 y3="-0.0099"
                                 z3="5.128405"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.334277"
                                 y3="2.034198"
                                 z3="4.039938"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.518217"
                                 y3="3.622636"
                                 z3="5.004513"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.175003"
                                 y3="4.778234"
                                 z3="6.345193"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.273244"
                                 y3="-0.980535"
                                 z3="3.50247"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.859938"
                                 y3="-1.270825"
                                 z3="6.395751"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.101516"
                                 y3="2.269663"
                                 z3="4.281328"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.520355"
                                 y3="3.428871"
                                 z3="5.173401"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.816444"
                                 y3="-0.997155"
                                 z3="0.545731"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.462294"
                                 y3="1.960331"
                                 z3="0.73497"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.269558"
                                 y3="0.754532"
                                 z3="2.500372"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.708325"
                                 y3="4.689279"
                                 z3="3.378298"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.074583"
                                 y3="4.881852"
                                 z3="0.398835"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.043796"
                                 y3="3.518699"
                                 z3="2.381608"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.447025"
                                 y3="1.761482"
                                 z3="6.279333"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.466404"
                                 y3="3.023363"
                                 z3="1.648189"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.674563"
                                 y3="-0.698493"
                                 z3="4.162181"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.809345"
                                 y3="1.986218"
                                 z3="7.155847"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.6014,1.6778,3.0154;2.445,.3073,1.8387;3.9524,1.8203,3.5935;2.0645,3.1121,1.7021;1.6775,2.9846,4.5075;1.8735,.152,4.6039;-.1591,1.4167,2.7558;5.8825,.5762,5.3156;4.4561,.2438,1.7996;3.958,3.6233,1.6673;4.0134,-.0099,5.1284;6.3343,2.0342,4.0399;3.5182,3.6226,5.0045;3.175,4.7782,6.3452;4.2732,-.9805,3.5025;3.8599,-1.2708,6.3958;8.1015,2.2697,4.2813;5.5204,3.4289,5.1734;4.8164,-.9972,.5457;4.4623,1.9603,.735;6.2696,.7545,2.5004;3.7083,4.6893,3.3783;4.0746,4.8819,.3988;6.0438,3.5187,2.3816;3.447,1.7615,6.2793;6.4664,3.0234,1.6482;1.6746,-.6985,4.1622;3.8093,1.9862,7.1558;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01394974</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01184880</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">0.00277406</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">0.01184880</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277406</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15719541</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02338319</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="Nb"
                                 id="a1"
                                 x3="1.597306"
                                 y3="1.676841"
                                 z3="2.996084"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.438826"
                                 y3="0.290932"
                                 z3="1.84525"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.949549"
                                 y3="1.817692"
                                 z3="3.598591"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.064977"
                                 y3="3.113729"
                                 z3="1.701098"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.669183"
                                 y3="2.962531"
                                 z3="4.510737"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.869027"
                                 y3="0.154083"
                                 z3="4.609482"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.162303"
                                 y3="1.418174"
                                 z3="2.735659"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.864824"
                                 y3="0.582915"
                                 z3="5.330801"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.452858"
                                 y3="0.24648"
                                 z3="1.805748"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.959161"
                                 y3="3.636279"
                                 z3="1.683152"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.003588"
                                 y3="-0.011189"
                                 z3="5.122173"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.330482"
                                 y3="2.034239"
                                 z3="4.044609"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.501649"
                                 y3="3.612748"
                                 z3="5.004055"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.160567"
                                 y3="4.794309"
                                 z3="6.317626"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.273979"
                                 y3="-0.98734"
                                 z3="3.500523"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.849643"
                                 y3="-1.288696"
                                 z3="6.369683"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.094951"
                                 y3="2.264659"
                                 z3="4.303945"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.501364"
                                 y3="3.418395"
                                 z3="5.185097"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.818181"
                                 y3="-0.983701"
                                 z3="0.543535"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.462651"
                                 y3="1.966463"
                                 z3="0.752263"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.268284"
                                 y3="0.744653"
                                 z3="2.518699"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.700345"
                                 y3="4.695888"
                                 z3="3.383855"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.079177"
                                 y3="4.886254"
                                 z3="0.40816"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.04864"
                                 y3="3.517849"
                                 z3="2.394007"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.432822"
                                 y3="1.749062"
                                 z3="6.300736"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.451756"
                                 y3="3.01213"
                                 z3="1.656227"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.671935"
                                 y3="-0.698472"
                                 z3="4.170921"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.96654"
                                 y3="2.039852"
                                 z3="7.062938"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5973,1.6768,2.9961;2.4388,.2909,1.8453;3.9495,1.8177,3.5986;2.065,3.1137,1.7011;1.6692,2.9625,4.5107;1.869,.1541,4.6095;-.1623,1.4182,2.7357;5.8648,.5829,5.3308;4.4529,.2465,1.8057;3.9592,3.6363,1.6832;4.0036,-.0112,5.1222;6.3305,2.0342,4.0446;3.5016,3.6127,5.0041;3.1606,4.7943,6.3176;4.274,-.9873,3.5005;3.8496,-1.2887,6.3697;8.095,2.2647,4.3039;5.5014,3.4184,5.1851;4.8182,-.9837,.5435;4.4627,1.9665,.7523;6.2683,.7447,2.5187;3.7003,4.6959,3.3839;4.0792,4.8863,.4082;6.0486,3.5178,2.394;3.4328,1.7491,6.3007;6.4518,3.0121,1.6562;1.6719,-.6985,4.1709;3.9665,2.0399,7.0629;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01417979</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01774625</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">0.00354413</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">0.01774625</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00354413</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04687365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00873428</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="Nb"
                                 id="a1"
                                 x3="1.593388"
                                 y3="1.678413"
                                 z3="2.99263"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.433016"
                                 y3="0.288144"
                                 z3="1.849231"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.952813"
                                 y3="1.823388"
                                 z3="3.592286"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.062226"
                                 y3="3.113224"
                                 z3="1.699667"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.669907"
                                 y3="2.964109"
                                 z3="4.5104"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.870927"
                                 y3="0.154582"
                                 z3="4.609565"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.166873"
                                 y3="1.422487"
                                 z3="2.734056"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.867654"
                                 y3="0.585727"
                                 z3="5.326069"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.450846"
                                 y3="0.247575"
                                 z3="1.81062"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.957976"
                                 y3="3.635478"
                                 z3="1.688648"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="4.005601"
                                 y3="-0.005761"
                                 z3="5.125692"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.338382"
                                 y3="2.036571"
                                 z3="4.039393"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.502526"
                                 y3="3.612325"
                                 z3="5.001178"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.161956"
                                 y3="4.800328"
                                 z3="6.309824"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.275018"
                                 y3="-0.981438"
                                 z3="3.504716"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.852233"
                                 y3="-1.277953"
                                 z3="6.379748"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.102561"
                                 y3="2.266209"
                                 z3="4.30038"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.502144"
                                 y3="3.419794"
                                 z3="5.17744"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.814115"
                                 y3="-0.979752"
                                 z3="0.544882"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.460432"
                                 y3="1.964546"
                                 z3="0.754833"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.270779"
                                 y3="0.743657"
                                 z3="2.518373"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.700041"
                                 y3="4.69763"
                                 z3="3.381924"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.080809"
                                 y3="4.882206"
                                 z3="0.410436"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.053276"
                                 y3="3.515034"
                                 z3="2.391071"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.440308"
                                 y3="1.752789"
                                 z3="6.293759"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.448699"
                                 y3="3.009548"
                                 z3="1.648942"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.686596"
                                 y3="-0.695077"
                                 z3="4.15952"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.932606"
                                 y3="1.992979"
                                 z3="7.100366"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5934,1.6784,2.9926;2.433,.2881,1.8492;3.9528,1.8234,3.5923;2.0622,3.1132,1.6997;1.6699,2.9641,4.5104;1.8709,.1546,4.6096;-.1669,1.4225,2.7341;5.8677,.5857,5.3261;4.4508,.2476,1.8106;3.958,3.6355,1.6886;4.0056,-.0058,5.1257;6.3384,2.0366,4.0394;3.5025,3.6123,5.0012;3.162,4.8003,6.3098;4.275,-.9814,3.5047;3.8522,-1.278,6.3797;8.1026,2.2662,4.3004;5.5021,3.4198,5.1774;4.8141,-.9798,.5449;4.4604,1.9645,.7548;6.2708,.7437,2.5184;3.7,4.6976,3.3819;4.0808,4.8822,.4104;6.0533,3.515,2.3911;3.4403,1.7528,6.2938;6.4487,3.0095,1.6489;1.6866,-.6951,4.1595;3.9326,1.993,7.1004;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01461293</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01576553</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">0.00323846</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">0.01576553</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00323846</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10721832</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01572707</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="Nb"
                                 id="a1"
                                 x3="1.591905"
                                 y3="1.674895"
                                 z3="2.991108"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.433209"
                                 y3="0.288714"
                                 z3="1.846348"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.950721"
                                 y3="1.81955"
                                 z3="3.593862"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.063118"
                                 y3="3.10849"
                                 z3="1.696646"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.664736"
                                 y3="2.967231"
                                 z3="4.506849"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.861885"
                                 y3="0.159556"
                                 z3="4.616988"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.166875"
                                 y3="1.416918"
                                 z3="2.723481"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.859876"
                                 y3="0.57927"
                                 z3="5.328171"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.453182"
                                 y3="0.248866"
                                 z3="1.810841"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.957851"
                                 y3="3.63527"
                                 z3="1.687714"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.996334"
                                 y3="-0.008036"
                                 z3="5.12399"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.333888"
                                 y3="2.034548"
                                 z3="4.051884"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.494736"
                                 y3="3.612903"
                                 z3="4.997224"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.148705"
                                 y3="4.804404"
                                 z3="6.307446"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.274851"
                                 y3="-0.972257"
                                 z3="3.505816"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.840271"
                                 y3="-1.276892"
                                 z3="6.388129"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.098019"
                                 y3="2.268912"
                                 z3="4.310115"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.489365"
                                 y3="3.420253"
                                 z3="5.186351"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.820711"
                                 y3="-0.968951"
                                 z3="0.536976"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.465243"
                                 y3="1.964693"
                                 z3="0.754671"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.270067"
                                 y3="0.747528"
                                 z3="2.525289"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.69678"
                                 y3="4.69228"
                                 z3="3.377954"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.085002"
                                 y3="4.880653"
                                 z3="0.408081"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.04711"
                                 y3="3.511738"
                                 z3="2.404866"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.434715"
                                 y3="1.75206"
                                 z3="6.298327"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.455022"
                                 y3="3.022095"
                                 z3="1.659114"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.659712"
                                 y3="-0.696165"
                                 z3="4.18672"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.039825"
                                 y3="1.978234"
                                 z3="7.030688"/>
                        </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 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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5919,1.6749,2.9911;2.4332,.2887,1.8463;3.9507,1.8196,3.5939;2.0631,3.1085,1.6966;1.6647,2.9672,4.5068;1.8619,.1596,4.617;-.1669,1.4169,2.7235;5.8599,.5793,5.3282;4.4532,.2489,1.8108;3.9579,3.6353,1.6877;3.9963,-.008,5.124;6.3339,2.0345,4.0519;3.4947,3.6129,4.9972;3.1487,4.8044,6.3074;4.2749,-.9723,3.5058;3.8403,-1.2769,6.3881;8.098,2.2689,4.3101;5.4894,3.4203,5.1864;4.8207,-.969,.537;4.4652,1.9647,.7547;6.2701,.7475,2.5253;3.6968,4.6923,3.378;4.085,4.8807,.4081;6.0471,3.5117,2.4049;3.4347,1.7521,6.2983;6.455,3.0221,1.6591;1.6597,-.6962,4.1867;4.0398,1.9782,7.0307;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01532632</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01514060</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">0.00317109</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">0.01514060</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317109</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12655508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01953009</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="Nb"
                                 id="a1"
                                 x3="1.587721"
                                 y3="1.670235"
                                 z3="2.984121"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.429949"
                                 y3="0.28753"
                                 z3="1.842652"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.948649"
                                 y3="1.816661"
                                 z3="3.588531"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.060893"
                                 y3="3.10399"
                                 z3="1.692574"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.660341"
                                 y3="2.962789"
                                 z3="4.505175"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.851707"
                                 y3="0.16691"
                                 z3="4.624426"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.169914"
                                 y3="1.411249"
                                 z3="2.710722"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.848496"
                                 y3="0.575782"
                                 z3="5.332948"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.454331"
                                 y3="0.250348"
                                 z3="1.813419"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.957429"
                                 y3="3.63545"
                                 z3="1.691383"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.983462"
                                 y3="-0.007774"
                                 z3="5.12402"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.331257"
                                 y3="2.031879"
                                 z3="4.064358"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.48337"
                                 y3="3.606147"
                                 z3="4.99634"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.129139"
                                 y3="4.801259"
                                 z3="6.305578"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.271144"
                                 y3="-0.96321"
                                 z3="3.505704"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.826001"
                                 y3="-1.276436"
                                 z3="6.393562"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.094688"
                                 y3="2.271845"
                                 z3="4.324852"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.473866"
                                 y3="3.416596"
                                 z3="5.200221"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.825515"
                                 y3="-0.957836"
                                 z3="0.5307"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.469632"
                                 y3="1.964225"
                                 z3="0.757804"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.271808"
                                 y3="0.7507"
                                 z3="2.53356"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.692677"
                                 y3="4.683761"
                                 z3="3.375858"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.091855"
                                 y3="4.88193"
                                 z3="0.412642"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.043642"
                                 y3="3.507023"
                                 z3="2.41977"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.437581"
                                 y3="1.752618"
                                 z3="6.316124"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.460357"
                                 y3="3.030666"
                                 z3="1.670764"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.63799"
                                 y3="-0.694437"
                                 z3="4.21123"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.16638"
                                 y3="1.986859"
                                 z3="6.926615"/>
                        </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 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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5877,1.6702,2.9841;2.4299,.2875,1.8427;3.9486,1.8167,3.5885;2.0609,3.104,1.6926;1.6603,2.9628,4.5052;1.8517,.1669,4.6244;-.1699,1.4112,2.7107;5.8485,.5758,5.3329;4.4543,.2503,1.8134;3.9574,3.6355,1.6914;3.9835,-.0078,5.124;6.3313,2.0319,4.0644;3.4834,3.6061,4.9963;3.1291,4.8013,6.3056;4.2711,-.9632,3.5057;3.826,-1.2764,6.3936;8.0947,2.2718,4.3249;5.4739,3.4166,5.2002;4.8255,-.9578,.5307;4.4696,1.9642,.7578;6.2718,.7507,2.5336;3.6927,4.6838,3.3759;4.0919,4.8819,.4126;6.0436,3.507,2.4198;3.4376,1.7526,6.3161;6.4604,3.0307,1.6708;1.638,-.6944,4.2112;4.1664,1.9869,6.9266;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01555771</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01500893</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">0.00363664</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">0.01500893</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00363664</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08126044</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01353851</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="Nb"
                                 id="a1"
                                 x3="1.58571"
                                 y3="1.671773"
                                 z3="2.985716"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.429203"
                                 y3="0.290771"
                                 z3="1.84162"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.949789"
                                 y3="1.822421"
                                 z3="3.580082"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.057919"
                                 y3="3.104962"
                                 z3="1.690196"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.662462"
                                 y3="2.968896"
                                 z3="4.503734"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.854069"
                                 y3="0.167798"
                                 z3="4.620059"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.173022"
                                 y3="1.413731"
                                 z3="2.716817"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.854553"
                                 y3="0.581232"
                                 z3="5.32841"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.454662"
                                 y3="0.250113"
                                 z3="1.813988"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.95619"
                                 y3="3.63052"
                                 z3="1.687292"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.986937"
                                 y3="-0.002119"
                                 z3="5.127758"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.335855"
                                 y3="2.035334"
                                 z3="4.057413"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.48788"
                                 y3="3.609966"
                                 z3="4.993799"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.133098"
                                 y3="4.798973"
                                 z3="6.307371"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.270697"
                                 y3="-0.961318"
                                 z3="3.506424"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.83025"
                                 y3="-1.264115"
                                 z3="6.401421"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.099576"
                                 y3="2.276399"
                                 z3="4.316408"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.481518"
                                 y3="3.420473"
                                 z3="5.190386"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.823424"
                                 y3="-0.964877"
                                 z3="0.536518"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.467614"
                                 y3="1.960418"
                                 z3="0.753118"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.274157"
                                 y3="0.753182"
                                 z3="2.527414"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.694801"
                                 y3="4.685265"
                                 z3="3.370859"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.091308"
                                 y3="4.878726"
                                 z3="0.409819"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.045157"
                                 y3="3.508274"
                                 z3="2.410866"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.444832"
                                 y3="1.762306"
                                 z3="6.308621"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.464074"
                                 y3="3.031658"
                                 z3="1.663356"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.64809"
                                 y3="-0.691402"
                                 z3="4.198312"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.109158"
                                 y3="1.927399"
                                 z3="7.007875"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5857,1.6718,2.9857;2.4292,.2908,1.8416;3.9498,1.8224,3.5801;2.0579,3.105,1.6902;1.6625,2.9689,4.5037;1.8541,.1678,4.6201;-.173,1.4137,2.7168;5.8546,.5812,5.3284;4.4547,.2501,1.814;3.9562,3.6305,1.6873;3.9869,-.0021,5.1278;6.3359,2.0353,4.0574;3.4879,3.61,4.9938;3.1331,4.799,6.3074;4.2707,-.9613,3.5064;3.8302,-1.2641,6.4014;8.0996,2.2764,4.3164;5.4815,3.4205,5.1904;4.8234,-.9649,.5365;4.4676,1.9604,.7531;6.2742,.7532,2.5274;3.6948,4.6853,3.3709;4.0913,4.8787,.4098;6.0452,3.5083,2.4109;3.4448,1.7623,6.3086;6.4641,3.0317,1.6634;1.6481,-.6914,4.1983;4.1092,1.9274,7.0079;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01603270</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01132662</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">0.00285521</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">0.01132662</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00285521</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06278247</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00956243</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="Nb"
                                 id="a1"
                                 x3="1.583327"
                                 y3="1.670141"
                                 z3="2.9802"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.428398"
                                 y3="0.289188"
                                 z3="1.840247"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.947254"
                                 y3="1.822911"
                                 z3="3.575178"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.056021"
                                 y3="3.105834"
                                 z3="1.68853"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.660361"
                                 y3="2.962415"
                                 z3="4.50551"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.850411"
                                 y3="0.17295"
                                 z3="4.621612"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.175496"
                                 y3="1.41195"
                                 z3="2.71339"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.847193"
                                 y3="0.586429"
                                 z3="5.336039"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.455497"
                                 y3="0.250679"
                                 z3="1.815868"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.956232"
                                 y3="3.63067"
                                 z3="1.688517"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.980578"
                                 y3="-0.000199"
                                 z3="5.127586"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.333693"
                                 y3="2.036134"
                                 z3="4.060468"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.481929"
                                 y3="3.607427"
                                 z3="4.99381"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.124177"
                                 y3="4.7975"
                                 z3="6.303759"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.267975"
                                 y3="-0.962845"
                                 z3="3.504961"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.823342"
                                 y3="-1.266185"
                                 z3="6.394532"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.096304"
                                 y3="2.278295"
                                 z3="4.3253"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.47653"
                                 y3="3.417432"
                                 z3="5.196062"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.825913"
                                 y3="-0.966462"
                                 z3="0.540686"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.468388"
                                 y3="1.959806"
                                 z3="0.755268"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.275502"
                                 y3="0.75285"
                                 z3="2.532413"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.693255"
                                 y3="4.685096"
                                 z3="3.370254"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.094127"
                                 y3="4.880106"
                                 z3="0.412614"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.044951"
                                 y3="3.509833"
                                 z3="2.414664"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.444798"
                                 y3="1.765699"
                                 z3="6.323311"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.467211"
                                 y3="3.033538"
                                 z3="1.668835"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.640152"
                                 y3="-0.688782"
                                 z3="4.207226"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.171941"
                                 y3="1.92435"
                                 z3="6.958809"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5833,1.6701,2.9802;2.4284,.2892,1.8402;3.9473,1.8229,3.5752;2.056,3.1058,1.6885;1.6604,2.9624,4.5055;1.8504,.1729,4.6216;-.1755,1.412,2.7134;5.8472,.5864,5.336;4.4555,.2507,1.8159;3.9562,3.6307,1.6885;3.9806,-.0002,5.1276;6.3337,2.0361,4.0605;3.4819,3.6074,4.9938;3.1242,4.7975,6.3038;4.268,-.9628,3.505;3.8233,-1.2662,6.3945;8.0963,2.2783,4.3253;5.4765,3.4174,5.1961;4.8259,-.9665,.5407;4.4684,1.9598,.7553;6.2755,.7529,2.5324;3.6933,4.6851,3.3703;4.0941,4.8801,.4126;6.045,3.5098,2.4147;3.4448,1.7657,6.3233;6.4672,3.0335,1.6688;1.6402,-.6888,4.2072;4.1719,1.9244,6.9588;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01635236</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01029439</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">0.00230870</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">0.01029439</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230870</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06667397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01167193</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="Nb"
                                 id="a1"
                                 x3="1.581636"
                                 y3="1.666952"
                                 z3="2.975498"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.429816"
                                 y3="0.290812"
                                 z3="1.835213"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.942397"
                                 y3="1.824081"
                                 z3="3.564821"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.053251"
                                 y3="3.109556"
                                 z3="1.688851"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.658891"
                                 y3="2.950652"
                                 z3="4.509796"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.846175"
                                 y3="0.178317"
                                 z3="4.620061"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.177645"
                                 y3="1.407557"
                                 z3="2.714127"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.8371"
                                 y3="0.595312"
                                 z3="5.347845"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.457543"
                                 y3="0.250539"
                                 z3="1.816711"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.956942"
                                 y3="3.628143"
                                 z3="1.687863"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.971614"
                                 y3="0.002335"
                                 z3="5.128077"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.329035"
                                 y3="2.03738"
                                 z3="4.063221"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.475525"
                                 y3="3.603546"
                                 z3="4.998638"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.112153"
                                 y3="4.792172"
                                 z3="6.303994"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.260781"
                                 y3="-0.969604"
                                 z3="3.501955"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.813745"
                                 y3="-1.272149"
                                 z3="6.379814"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.090127"
                                 y3="2.279991"
                                 z3="4.335852"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.475437"
                                 y3="3.413905"
                                 z3="5.204902"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.829139"
                                 y3="-0.977825"
                                 z3="0.552185"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.468725"
                                 y3="1.958656"
                                 z3="0.754246"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.277486"
                                 y3="0.752412"
                                 z3="2.536063"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.693858"
                                 y3="4.684761"
                                 z3="3.373087"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.096374"
                                 y3="4.883415"
                                 z3="0.417743"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.044557"
                                 y3="3.516462"
                                 z3="2.41651"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.452649"
                                 y3="1.773448"
                                 z3="6.335872"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.476143"
                                 y3="3.038411"
                                 z3="1.67717"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.627893"
                                 y3="-0.687734"
                                 z3="4.219132"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.238615"
                                 y3="1.935259"
                                 z3="6.896403"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5816,1.667,2.9755;2.4298,.2908,1.8352;3.9424,1.8241,3.5648;2.0533,3.1096,1.6889;1.6589,2.9507,4.5098;1.8462,.1783,4.6201;-.1776,1.4076,2.7141;5.8371,.5953,5.3478;4.4575,.2505,1.8167;3.9569,3.6281,1.6879;3.9716,.0023,5.1281;6.329,2.0374,4.0632;3.4755,3.6035,4.9986;3.1122,4.7922,6.304;4.2608,-.9696,3.502;3.8137,-1.2721,6.3798;8.0901,2.28,4.3359;5.4754,3.4139,5.2049;4.8291,-.9778,.5522;4.4687,1.9587,.7542;6.2775,.7524,2.5361;3.6939,4.6848,3.3731;4.0964,4.8834,.4177;6.0446,3.5165,2.4165;3.4526,1.7734,6.3359;6.4761,3.0384,1.6772;1.6279,-.6877,4.2191;4.2386,1.9353,6.8964;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01661549</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00495095</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">0.00133515</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">0.00495095</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133515</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02063563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00296497</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="Nb"
                                 id="a1"
                                 x3="1.581035"
                                 y3="1.666374"
                                 z3="2.975155"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.429984"
                                 y3="0.292199"
                                 z3="1.833693"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.941506"
                                 y3="1.826506"
                                 z3="3.559377"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.052251"
                                 y3="3.110986"
                                 z3="1.68946"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.659026"
                                 y3="2.949259"
                                 z3="4.510781"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.846009"
                                 y3="0.17957"
                                 z3="4.618581"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.178555"
                                 y3="1.406775"
                                 z3="2.715031"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.835467"
                                 y3="0.598245"
                                 z3="5.348276"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.458467"
                                 y3="0.250882"
                                 z3="1.817387"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.956998"
                                 y3="3.625632"
                                 z3="1.687423"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.970291"
                                 y3="0.004195"
                                 z3="5.129158"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.328975"
                                 y3="2.039064"
                                 z3="4.06211"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.47487"
                                 y3="3.604312"
                                 z3="4.999803"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.109938"
                                 y3="4.795057"
                                 z3="6.302561"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.259345"
                                 y3="-0.968804"
                                 z3="3.503281"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.811966"
                                 y3="-1.270895"
                                 z3="6.379777"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.089818"
                                 y3="2.280824"
                                 z3="4.335609"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.47694"
                                 y3="3.414783"
                                 z3="5.203342"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.829962"
                                 y3="-0.98189"
                                 z3="0.557133"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.468263"
                                 y3="1.957742"
                                 z3="0.751859"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.278191"
                                 y3="0.752963"
                                 z3="2.535563"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.695047"
                                 y3="4.684801"
                                 z3="3.374059"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.096272"
                                 y3="4.882135"
                                 z3="0.418318"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.045095"
                                 y3="3.519096"
                                 z3="2.414708"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.456659"
                                 y3="1.778173"
                                 z3="6.332196"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.479755"
                                 y3="3.041865"
                                 z3="1.676663"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.626528"
                                 y3="-0.687711"
                                 z3="4.221079"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.239862"
                                 y3="1.914623"
                                 z3="6.90327"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.581,1.6664,2.9752;2.43,.2922,1.8337;3.9415,1.8265,3.5594;2.0523,3.111,1.6895;1.659,2.9493,4.5108;1.846,.1796,4.6186;-.1786,1.4068,2.715;5.8355,.5982,5.3483;4.4585,.2509,1.8174;3.957,3.6256,1.6874;3.9703,.0042,5.1292;6.329,2.0391,4.0621;3.4749,3.6043,4.9998;3.1099,4.7951,6.3026;4.2593,-.9688,3.5033;3.812,-1.2709,6.3798;8.0898,2.2808,4.3356;5.4769,3.4148,5.2033;4.83,-.9819,.5571;4.4683,1.9577,.7519;6.2782,.753,2.5356;3.695,4.6848,3.3741;4.0963,4.8821,.4183;6.0451,3.5191,2.4147;3.4567,1.7782,6.3322;6.4798,3.0419,1.6767;1.6265,-.6877,4.2211;4.2399,1.9146,6.9033;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01672621</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00346401</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">0.00114926</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">0.00346401</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114926</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01424562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325280</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="Nb"
                                 id="a1"
                                 x3="1.582108"
                                 y3="1.665518"
                                 z3="2.974259"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.430871"
                                 y3="0.292786"
                                 z3="1.831704"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.940064"
                                 y3="1.828236"
                                 z3="3.554307"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.0525"
                                 y3="3.113155"
                                 z3="1.692083"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.659351"
                                 y3="2.945032"
                                 z3="4.513394"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.846378"
                                 y3="0.180915"
                                 z3="4.617661"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.177625"
                                 y3="1.40521"
                                 z3="2.713621"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.830488"
                                 y3="0.5994"
                                 z3="5.349384"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.459803"
                                 y3="0.251706"
                                 z3="1.817555"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.957951"
                                 y3="3.623461"
                                 z3="1.68849"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.968282"
                                 y3="0.003862"
                                 z3="5.128737"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.326714"
                                 y3="2.040502"
                                 z3="4.062066"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.47259"
                                 y3="3.604353"
                                 z3="5.003715"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.106586"
                                 y3="4.802611"
                                 z3="6.300276"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.258216"
                                 y3="-0.967173"
                                 z3="3.506183"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.808802"
                                 y3="-1.275299"
                                 z3="6.376821"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.087404"
                                 y3="2.278697"
                                 z3="4.337109"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.476391"
                                 y3="3.414805"
                                 z3="5.203684"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.832099"
                                 y3="-0.985317"
                                 z3="0.562071"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.468418"
                                 y3="1.958342"
                                 z3="0.748956"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.277648"
                                 y3="0.75272"
                                 z3="2.536299"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.696288"
                                 y3="4.682973"
                                 z3="3.379216"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.095168"
                                 y3="4.881069"
                                 z3="0.420195"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.046372"
                                 y3="3.522484"
                                 z3="2.413575"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.458949"
                                 y3="1.781238"
                                 z3="6.330291"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482601"
                                 y3="3.045042"
                                 z3="1.676522"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.622929"
                                 y3="-0.689025"
                                 z3="4.228452"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.252619"
                                 y3="1.909459"
                                 z3="6.889024"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5821,1.6655,2.9743;2.4309,.2928,1.8317;3.9401,1.8282,3.5543;2.0525,3.1132,1.6921;1.6594,2.945,4.5134;1.8464,.1809,4.6177;-.1776,1.4052,2.7136;5.8305,.5994,5.3494;4.4598,.2517,1.8176;3.958,3.6235,1.6885;3.9683,.0039,5.1287;6.3267,2.0405,4.0621;3.4726,3.6044,5.0037;3.1066,4.8026,6.3003;4.2582,-.9672,3.5062;3.8088,-1.2753,6.3768;8.0874,2.2787,4.3371;5.4764,3.4148,5.2037;4.8321,-.9853,.5621;4.4684,1.9583,.749;6.2776,.7527,2.5363;3.6963,4.683,3.3792;4.0952,4.8811,.4202;6.0464,3.5225,2.4136;3.4589,1.7812,6.3303;6.4826,3.045,1.6765;1.6229,-.689,4.2285;4.2526,1.9095,6.889;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01680872</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272260</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">0.00079007</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">0.00272260</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079007</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00788857</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">0.00187516</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="Nb"
                                 id="a1"
                                 x3="1.584037"
                                 y3="1.665706"
                                 z3="2.974127"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.431807"
                                 y3="0.292476"
                                 z3="1.830721"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.939695"
                                 y3="1.829693"
                                 z3="3.55132"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.053227"
                                 y3="3.114556"
                                 z3="1.694119"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.65986"
                                 y3="2.943633"
                                 z3="4.515167"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.847962"
                                 y3="0.181323"
                                 z3="4.617037"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.175741"
                                 y3="1.405085"
                                 z3="2.712169"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.828377"
                                 y3="0.599134"
                                 z3="5.34859"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.460671"
                                 y3="0.252669"
                                 z3="1.8169"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.95875"
                                 y3="3.621803"
                                 z3="1.689371"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.968741"
                                 y3="0.002612"
                                 z3="5.127999"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.324901"
                                 y3="2.041879"
                                 z3="4.060996"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.471504"
                                 y3="3.605349"
                                 z3="5.006998"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.106407"
                                 y3="4.810499"
                                 z3="6.298423"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.258984"
                                 y3="-0.965595"
                                 z3="3.508121"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.808221"
                                 y3="-1.278049"
                                 z3="6.376096"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.085925"
                                 y3="2.276338"
                                 z3="4.336468"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.47624"
                                 y3="3.415158"
                                 z3="5.202372"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.833603"
                                 y3="-0.986551"
                                 z3="0.563931"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.46867"
                                 y3="1.959222"
                                 z3="0.746234"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.276437"
                                 y3="0.752619"
                                 z3="2.53573"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.696875"
                                 y3="4.680933"
                                 z3="3.383148"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.093241"
                                 y3="4.879871"
                                 z3="0.421183"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.048114"
                                 y3="3.524067"
                                 z3="2.411102"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.458488"
                                 y3="1.782951"
                                 z3="6.328439"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482783"
                                 y3="3.045246"
                                 z3="1.673994"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.62248"
                                 y3="-0.689985"
                                 z3="4.232184"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.249701"
                                 y3="1.90412"
                                 z3="6.89271"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.584,1.6657,2.9741;2.4318,.2925,1.8307;3.9397,1.8297,3.5513;2.0532,3.1146,1.6941;1.6599,2.9436,4.5152;1.848,.1813,4.617;-.1757,1.4051,2.7122;5.8284,.5991,5.3486;4.4607,.2527,1.8169;3.9588,3.6218,1.6894;3.9687,.0026,5.128;6.3249,2.0419,4.061;3.4715,3.6053,5.007;3.1064,4.8105,6.2984;4.259,-.9656,3.5081;3.8082,-1.278,6.3761;8.0859,2.2763,4.3365;5.4762,3.4152,5.2024;4.8336,-.9866,.5639;4.4687,1.9592,.7462;6.2764,.7526,2.5357;3.6969,4.6809,3.3831;4.0932,4.8799,.4212;6.0481,3.5241,2.4111;3.4585,1.783,6.3284;6.4828,3.0452,1.674;1.6225,-.69,4.2322;4.2497,1.9041,6.8927;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01685026</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286629</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">0.00071328</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">0.00286629</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071328</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00387371</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">0.00084420</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="Nb"
                                 id="a1"
                                 x3="1.585346"
                                 y3="1.665974"
                                 z3="2.974107"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.432376"
                                 y3="0.29193"
                                 z3="1.830483"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.93975"
                                 y3="1.830166"
                                 z3="3.550245"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.053579"
                                 y3="3.11483"
                                 z3="1.694711"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.659873"
                                 y3="2.94355"
                                 z3="4.515884"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.848754"
                                 y3="0.181736"
                                 z3="4.61727"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.174355"
                                 y3="1.405227"
                                 z3="2.711291"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.827897"
                                 y3="0.598804"
                                 z3="5.348372"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.461051"
                                 y3="0.253242"
                                 z3="1.816317"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.959087"
                                 y3="3.621128"
                                 z3="1.689885"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.969237"
                                 y3="0.001561"
                                 z3="5.127594"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.323712"
                                 y3="2.042516"
                                 z3="4.060779"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.470706"
                                 y3="3.605958"
                                 z3="5.008771"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.10661"
                                 y3="4.814373"
                                 z3="6.297609"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.259748"
                                 y3="-0.965403"
                                 z3="3.508217"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.808117"
                                 y3="-1.278916"
                                 z3="6.376175"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.084962"
                                 y3="2.275437"
                                 z3="4.336455"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.475773"
                                 y3="3.415099"
                                 z3="5.202122"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.834438"
                                 y3="-0.98627"
                                 z3="0.563679"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.469064"
                                 y3="1.959718"
                                 z3="0.745136"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.275698"
                                 y3="0.752637"
                                 z3="2.535477"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.696657"
                                 y3="4.679624"
                                 z3="3.384473"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.092262"
                                 y3="4.879567"
                                 z3="0.421851"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.049016"
                                 y3="3.524161"
                                 z3="2.41008"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.457397"
                                 y3="1.783579"
                                 z3="6.328659"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.482211"
                                 y3="3.04431"
                                 z3="1.672771"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.62197"
                                 y3="-0.68998"
                                 z3="4.234152"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.249026"
                                 y3="1.902201"
                                 z3="6.893086"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5853,1.666,2.9741;2.4324,.2919,1.8305;3.9398,1.8302,3.5502;2.0536,3.1148,1.6947;1.6599,2.9436,4.5159;1.8488,.1817,4.6173;-.1744,1.4052,2.7113;5.8279,.5988,5.3484;4.4611,.2532,1.8163;3.9591,3.6211,1.6899;3.9692,.0016,5.1276;6.3237,2.0425,4.0608;3.4707,3.606,5.0088;3.1066,4.8144,6.2976;4.2597,-.9654,3.5082;3.8081,-1.2789,6.3762;8.085,2.2754,4.3365;5.4758,3.4151,5.2021;4.8344,-.9863,.5637;4.4691,1.9597,.7451;6.2757,.7526,2.5355;3.6967,4.6796,3.3845;4.0923,4.8796,.4219;6.049,3.5242,2.4101;3.4574,1.7836,6.3287;6.4822,3.0443,1.6728;1.622,-.69,4.2342;4.249,1.9022,6.8931;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01687057</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00273032</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">0.00068902</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">0.00273032</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068902</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00577647</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">0.00159992</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="Nb"
                                 id="a1"
                                 x3="1.588248"
                                 y3="1.66686"
                                 z3="2.974031"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.433269"
                                 y3="0.290259"
                                 z3="1.830586"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.940483"
                                 y3="1.830668"
                                 z3="3.548572"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.053839"
                                 y3="3.114358"
                                 z3="1.694435"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.659503"
                                 y3="2.944752"
                                 z3="4.516654"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.850282"
                                 y3="0.18242"
                                 z3="4.618363"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.171222"
                                 y3="1.405932"
                                 z3="2.710221"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.828434"
                                 y3="0.598152"
                                 z3="5.34837"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.461366"
                                 y3="0.254222"
                                 z3="1.814806"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.95944"
                                 y3="3.620282"
                                 z3="1.690949"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.97067"
                                 y3="-0.00068"
                                 z3="5.127046"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.321308"
                                 y3="2.043559"
                                 z3="4.060638"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.468915"
                                 y3="3.606944"
                                 z3="5.012402"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.107617"
                                 y3="4.820149"
                                 z3="6.296938"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.261388"
                                 y3="-0.966701"
                                 z3="3.50654"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.808658"
                                 y3="-1.278828"
                                 z3="6.37703"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.082884"
                                 y3="2.27492"
                                 z3="4.336833"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.474614"
                                 y3="3.41483"
                                 z3="5.202393"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.835485"
                                 y3="-0.984409"
                                 z3="0.561042"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.470021"
                                 y3="1.96047"
                                 z3="0.743759"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.274449"
                                 y3="0.752635"
                                 z3="2.534838"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.69544"
                                 y3="4.676971"
                                 z3="3.385179"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.090882"
                                 y3="4.88003"
                                 z3="0.423817"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.050799"
                                 y3="3.522876"
                                 z3="2.408459"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.454806"
                                 y3="1.784491"
                                 z3="6.330555"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.479654"
                                 y3="3.039628"
                                 z3="1.67081"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.621628"
                                 y3="-0.689081"
                                 z3="4.235856"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.247103"
                                 y3="1.901051"
                                 z3="6.894529"/>
                        </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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O19/c7-1-14-2(8)18-3(9,15-1)20-5(11,17-1)21-4(10,16-1,19-2)24-6(12,13,22-2,23-3)25-5/h18,21-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO1OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/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:1.5882,1.6669,2.974;2.4333,.2903,1.8306;3.9405,1.8307,3.5486;2.0538,3.1144,1.6944;1.6595,2.9448,4.5167;1.8503,.1824,4.6184;-.1712,1.4059,2.7102;5.8284,.5982,5.3484;4.4614,.2542,1.8148;3.9594,3.6203,1.6909;3.9707,-.0007,5.127;6.3213,2.0436,4.0606;3.4689,3.6069,5.0124;3.1076,4.8201,6.2969;4.2614,-.9667,3.5065;3.8087,-1.2788,6.377;8.0829,2.2749,4.3368;5.4746,3.4148,5.2024;4.8355,-.9844,.561;4.47,1.9605,.7438;6.2744,.7526,2.5348;3.6954,4.677,3.3852;4.0909,4.88,.4238;6.0508,3.5229,2.4085;3.4548,1.7845,6.3306;6.4797,3.0396,1.6708;1.6216,-.6891,4.2359;4.2471,1.9011,6.8945;/R:/0/N:9,11,1,12,10,13,19,16,7,17,23,3,14,15,2,21,20,6,8,4,24,25,5,18,22/E:(12,13)/CRV:6.6,7.1,8.1,9.1,10.1,11.1,12.1,13.1,18.3,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01689714</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181148</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">0.00044318</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">0.00181148</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044318</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422125</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">0.00105056</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="Nb"
                                 id="a1"
                                 x3="1.589978"
                                 y3="1.667416"
                                 z3="2.974091"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.433473"
                                 y3="0.289298"
                                 z3="1.831029"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.941251"
                                 y3="1.830582"
                                 z3="3.547763"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.053532"
                                 y3="3.11327"
                                 z3="1.693033"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.659184"
                                 y3="2.946411"
                                 z3="4.516566"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.850961"
                                 y3="0.182658"
                                 z3="4.61931"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.169428"
                                 y3="1.40609"
                                 z3="2.710918"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.829163"
                                 y3="0.597931"
                                 z3="5.348668"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.461229"
                                 y3="0.254419"
                                 z3="1.813871"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.959347"
                                 y3="3.620236"
                                 z3="1.691503"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.971375"
                                 y3="-0.002005"
                                 z3="5.126871"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.319906"
                                 y3="2.043936"
                                 z3="4.061077"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.467703"
                                 y3="3.607514"
                                 z3="5.014376"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.107997"
                                 y3="4.821824"
                                 z3="6.297431"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.261885"
                                 y3="-0.968362"
                                 z3="3.505093"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.809264"
                                 y3="-1.277885"
                                 z3="6.378097"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.081396"
                                 y3="2.276093"
                                 z3="4.337558"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.473629"
                                 y3="3.415016"
                                 z3="5.2032"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.835482"
                                 y3="-0.982723"
                                 z3="0.558423"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.470538"
                                 y3="1.960508"
                                 z3="0.743522"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.274188"
                                 y3="0.752541"
                                 z3="2.53478"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.694563"
                                 y3="4.675817"
                                 z3="3.38418"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.091107"
                                 y3="4.881131"
                                 z3="0.425419"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.051413"
                                 y3="3.521328"
                                 z3="2.408424"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.454035"
                                 y3="1.784929"
                                 z3="6.331129"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.477676"
                                 y3="3.035407"
                                 z3="1.671003"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.621408"
                                 y3="-0.687948"
                                 z3="4.235306"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.247711"
                                 y3="1.901328"
                                 z3="6.893008"/>
                        </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="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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O18.O/c7-1-13-2(8)17-3(9,14-1)19-5(11,16-1)20-4(10,15-1,18-2)23-6(12,21-2,22-3)24-5;/h13-14,23H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO0OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.59,1.6674,2.9741;2.4335,.2893,1.831;3.9413,1.8306,3.5478;2.0535,3.1133,1.693;1.6592,2.9464,4.5166;1.851,.1827,4.6193;-.1694,1.4061,2.7109;5.8292,.5979,5.3487;4.4612,.2544,1.8139;3.9593,3.6202,1.6915;3.9714,-.002,5.1269;6.3199,2.0439,4.0611;3.4677,3.6075,5.0144;3.108,4.8218,6.2974;4.2619,-.9684,3.5051;3.8093,-1.2779,6.3781;8.0814,2.2761,4.3376;5.4736,3.415,5.2032;4.8355,-.9827,.5584;4.4705,1.9605,.7435;6.2742,.7525,2.5348;3.6946,4.6758,3.3842;4.0911,4.8811,.4254;6.0514,3.5213,2.4084;3.454,1.7849,6.3311;6.4777,3.0354,1.671;1.6214,-.6879,4.2353;4.2477,1.9013,6.893;/R:/0/N:11,13,1,12,9,10,16,14,7,17,19,23,25,6,8,15,5,18,2,21,22,4,24,20;3/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.3,14.3,23.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01690747</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119900</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">0.00028847</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">0.00119900</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028847</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263197</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">0.00074889</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="Nb"
                                 id="a1"
                                 x3="1.590998"
                                 y3="1.667667"
                                 z3="2.974092"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.433478"
                                 y3="0.28896"
                                 z3="1.831353"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9416"
                                 y3="1.830485"
                                 z3="3.547033"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.053178"
                                 y3="3.112652"
                                 z3="1.69183"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.65932"
                                 y3="2.947348"
                                 z3="4.516524"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.851409"
                                 y3="0.182727"
                                 z3="4.619613"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.168551"
                                 y3="1.405662"
                                 z3="2.712564"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.828839"
                                 y3="0.59827"
                                 z3="5.349029"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.46107"
                                 y3="0.254228"
                                 z3="1.813393"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.959215"
                                 y3="3.620498"
                                 z3="1.691783"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.971471"
                                 y3="-0.002871"
                                 z3="5.126527"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.318972"
                                 y3="2.044162"
                                 z3="4.061384"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.466923"
                                 y3="3.608197"
                                 z3="5.015399"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.107592"
                                 y3="4.822523"
                                 z3="6.298201"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.261625"
                                 y3="-0.96952"
                                 z3="3.505014"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.809637"
                                 y3="-1.277998"
                                 z3="6.378389"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.080249"
                                 y3="2.277431"
                                 z3="4.338214"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.47287"
                                 y3="3.415619"
                                 z3="5.203664"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.835156"
                                 y3="-0.982303"
                                 z3="0.557386"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.470637"
                                 y3="1.960281"
                                 z3="0.743538"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.274327"
                                 y3="0.752177"
                                 z3="2.535179"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.694427"
                                 y3="4.67579"
                                 z3="3.383549"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.091969"
                                 y3="4.882022"
                                 z3="0.426445"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.051507"
                                 y3="3.520647"
                                 z3="2.408658"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.454618"
                                 y3="1.785405"
                                 z3="6.330203"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.476702"
                                 y3="3.032775"
                                 z3="1.671856"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.621313"
                                 y3="-0.687135"
                                 z3="4.234235"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.249412"
                                 y3="1.901059"
                                 z3="6.890594"/>
                        </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="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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O18.O/c7-1-13-2(8)17-3(9,14-1)19-5(11,16-1)20-4(10,15-1,18-2)23-6(12,21-2,22-3)24-5;/h13-14,23H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO0OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.591,1.6677,2.9741;2.4335,.289,1.8314;3.9416,1.8305,3.547;2.0532,3.1127,1.6918;1.6593,2.9473,4.5165;1.8514,.1827,4.6196;-.1686,1.4057,2.7126;5.8288,.5983,5.349;4.4611,.2542,1.8134;3.9592,3.6205,1.6918;3.9715,-.0029,5.1265;6.319,2.0442,4.0614;3.4669,3.6082,5.0154;3.1076,4.8225,6.2982;4.2616,-.9695,3.505;3.8096,-1.278,6.3784;8.0802,2.2774,4.3382;5.4729,3.4156,5.2037;4.8352,-.9823,.5574;4.4706,1.9603,.7435;6.2743,.7522,2.5352;3.6944,4.6758,3.3835;4.092,4.882,.4264;6.0515,3.5206,2.4087;3.4546,1.7854,6.3302;6.4767,3.0328,1.6719;1.6213,-.6871,4.2342;4.2494,1.9011,6.8906;/R:/0/N:11,13,1,12,9,10,16,14,7,17,19,23,25,6,8,15,5,18,2,21,22,4,24,20;3/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.3,14.3,23.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01691266</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100675</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">0.00021468</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">0.00100675</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021468</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337107</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">0.00090606</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="Nb"
                                 id="a1"
                                 x3="1.591987"
                                 y3="1.667868"
                                 z3="2.97398"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.4335"
                                 y3="0.288725"
                                 z3="1.831634"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.941718"
                                 y3="1.830341"
                                 z3="3.546205"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.052883"
                                 y3="3.112399"
                                 z3="1.690664"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.659779"
                                 y3="2.948079"
                                 z3="4.516593"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.851879"
                                 y3="0.182707"
                                 z3="4.619641"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.167814"
                                 y3="1.404811"
                                 z3="2.714931"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.827757"
                                 y3="0.598951"
                                 z3="5.349592"/>
                           <atom elementType="Nb"
                                 id="a9"
                                 x3="4.460936"
                                 y3="0.253895"
                                 z3="1.812991"/>
                           <atom elementType="Nb"
                                 id="a10"
                                 x3="3.959082"
                                 y3="3.621182"
                                 z3="1.692111"/>
                           <atom elementType="Nb"
                                 id="a11"
                                 x3="3.971236"
                                 y3="-0.003749"
                                 z3="5.125962"/>
                           <atom elementType="Nb"
                                 id="a12"
                                 x3="6.317977"
                                 y3="2.04433"
                                 z3="4.061595"/>
                           <atom elementType="Nb"
                                 id="a13"
                                 x3="3.466202"
                                 y3="3.609154"
                                 z3="5.016289"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.106556"
                                 y3="4.823106"
                                 z3="6.299373"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.261093"
                                 y3="-0.97051"
                                 z3="3.505682"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.809975"
                                 y3="-1.278968"
                                 z3="6.378222"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="8.079035"
                                 y3="2.278804"
                                 z3="4.338894"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="5.471969"
                                 y3="3.416589"
                                 z3="5.203909"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.834741"
                                 y3="-0.982574"
                                 z3="0.557058"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.470575"
                                 y3="1.959999"
                                 z3="0.743806"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.274579"
                                 y3="0.751541"
                                 z3="2.535926"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.69471"
                                 y3="4.676297"
                                 z3="3.383335"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.093255"
                                 y3="4.882969"
                                 z3="0.427276"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.051423"
                                 y3="3.520212"
                                 z3="2.408729"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.455705"
                                 y3="1.785991"
                                 z3="6.328621"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.475712"
                                 y3="3.030157"
                                 z3="1.672797"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.621566"
                                 y3="-0.686376"
                                 z3="4.232611"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.251947"
                                 y3="1.900832"
                                 z3="6.887223"/>
                        </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="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="H3Nb6O19"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">861.4268800000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O18.O/c7-1-13-2(8)17-3(9,14-1)19-5(11,16-1)20-4(10,15-1,18-2)23-6(12,21-2,22-3)24-5;/h13-14,23H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO0OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.592,1.6679,2.974;2.4335,.2887,1.8316;3.9417,1.8303,3.5462;2.0529,3.1124,1.6907;1.6598,2.9481,4.5166;1.8519,.1827,4.6196;-.1678,1.4048,2.7149;5.8278,.599,5.3496;4.4609,.2539,1.813;3.9591,3.6212,1.6921;3.9712,-.0037,5.126;6.318,2.0443,4.0616;3.4662,3.6092,5.0163;3.1066,4.8231,6.2994;4.2611,-.9705,3.5057;3.81,-1.279,6.3782;8.079,2.2788,4.3389;5.472,3.4166,5.2039;4.8347,-.9826,.5571;4.4706,1.96,.7438;6.2746,.7515,2.5359;3.6947,4.6763,3.3833;4.0933,4.883,.4273;6.0514,3.5202,2.4087;3.4557,1.786,6.3286;6.4757,3.0302,1.6728;1.6216,-.6864,4.2326;4.2519,1.9008,6.8872;/R:/0/N:11,13,1,12,9,10,16,14,7,17,19,23,25,6,8,15,5,18,2,21,22,4,24,20;3/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.3,14.3,23.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.01691747</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062476</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">0.00012925</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">0.00062476</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00012925</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057002</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">0.00017829</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">Nb O O O O O O O Nb Nb Nb Nb Nb 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">92.90637600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 92.90637600 92.90637600 92.90637600 92.90637600 92.90637600 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">5481.69</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">554.48</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">6238.75</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.482188</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="78">100.172 106.009 113.877 127.767 129.595 134.393 141.320 149.548 159.828 162.499 164.321 170.381 174.382 177.353 178.116 179.358 181.993 182.529 185.593 187.547 190.735 192.965 194.835 196.562 203.339 205.831 206.849 211.347 236.628 246.192 254.169 259.366 283.916 314.830 319.797 332.847 336.988 345.030 354.902 361.750 374.861 380.307 385.764 394.736 406.036 424.243 431.584 445.750 461.872 476.038 488.119 493.976 499.191 514.871 515.061 521.202 525.633 527.397 547.372 555.380 582.960 617.760 655.478 684.168 695.753 710.547 812.614 815.642 818.384 820.697 824.561 829.700 833.045 863.797 868.228 3609.878 3631.731 3640.593</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="28">Nb O O O O O O O Nb Nb Nb Nb Nb O O O O O O O O O O O O H H H</array>
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                        x3="4.093255"
                        y3="4.882969"
                        z3="0.427276"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.051423"
                        y3="3.520212"
                        z3="2.408729"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.455705"
                        y3="1.785991"
                        z3="6.328621"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.475712"
                        y3="3.030157"
                        z3="1.672797"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.621566"
                        y3="-0.686376"
                        z3="4.232611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.251947"
                        y3="1.900832"
                        z3="6.887223"/>
               </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="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="H3Nb6O19"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">861.4268800000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/6Nb.3HO.16O/h;;;;;;3*1H;;;;;;;;;;;;;;;;/rH3Nb6O18.O/c7-1-13-2(8)17-3(9,14-1)19-5(11,16-1)20-4(10,15-1,18-2)23-6(12,21-2,22-3)24-5;/h13-14,23H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;9;10;11;12;13;6;24;25;2;3;4;5;7;8;14;15;16;17;18;19;20;21;22;23/CRV:;;;;;;3*1.1;;;;;;;;;;;;;;;;/rA:28nNbOO0OOO3O1ONbNbNbNbNbO1OO1O1OO1OOOO1O3O3HHH/rB:s1;;s1;s1;s1;s1;;s2;s4;s6s8;s8;s5;s13;s9s11;s11;s12;s12s13;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s24;s6;s25;/rC:1.592,1.6679,2.974;2.4335,.2887,1.8316;3.9417,1.8303,3.5462;2.0529,3.1124,1.6907;1.6598,2.9481,4.5166;1.8519,.1827,4.6196;-.1678,1.4048,2.7149;5.8278,.599,5.3496;4.4609,.2539,1.813;3.9591,3.6212,1.6921;3.9712,-.0037,5.126;6.318,2.0443,4.0616;3.4662,3.6092,5.0163;3.1066,4.8231,6.2994;4.2611,-.9705,3.5057;3.81,-1.279,6.3782;8.079,2.2788,4.3389;5.472,3.4166,5.2039;4.8347,-.9826,.5571;4.4706,1.96,.7438;6.2746,.7515,2.5359;3.6947,4.6763,3.3833;4.0933,4.883,.4273;6.0514,3.5202,2.4087;3.4557,1.786,6.3286;6.4757,3.0302,1.6728;1.6216,-.6864,4.2326;4.2519,1.9008,6.8872;/R:/0/N:11,13,1,12,9,10,16,14,7,17,19,23,25,6,8,15,5,18,2,21,22,4,24,20;3/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.3,14.3,23.3;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110</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">-5.823 -5.773 -5.751 -5.662 -5.542 -5.511 -5.366 -5.286 -5.262 -5.231 -1.756 -1.528 -1.405 -1.038 -0.823 -0.709 -0.648 -0.626 -0.544 -0.530</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">0.00000000033928</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00014895934194</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007781015397</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">Nb O O O O O O O Nb Nb Nb Nb Nb 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">2.1037 -1.0099 -1.1815 -1.0024 -1.0126 -0.8977 -0.9130 -1.0075 2.0588 2.0853 2.1408 2.0920 2.1290 -0.9182 -0.9902 -0.9031 -0.9128 -1.0195 -0.9182 -1.0132 -1.0154 -1.0109 -0.9044 -0.9016 -0.9021 0.2768 0.2714 0.2767</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="28">1.9176 1.9380 1.9191 1.9416 1.9385 1.8777 1.9505 1.9414 1.9341 1.9190 1.9150 1.9230 1.9177 1.9487 1.9425 1.9520 1.9503 1.9376 1.9487 1.9382 1.9370 1.9400 1.9532 1.8829 1.8802 0.6151 0.6237 0.6166</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="28">6.1191 5.0494 5.2427 5.0357 5.0518 4.9888 4.9385 5.0405 6.1343 6.1286 6.1095 6.1252 6.1054 4.9461 5.0230 4.9265 4.9384 5.0593 4.9461 5.0518 5.0562 5.0472 4.9263 4.9870 4.9914 0.1081 0.1049 0.1068</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="28">2.8595 0.0225 0.0198 0.0252 0.0223 0.0311 0.0240 0.0256 2.8728 2.8672 2.8346 2.8597 2.8479 0.0234 0.0247 0.0246 0.0240 0.0226 0.0235 0.0233 0.0222 0.0237 0.0249 0.0316 0.0305 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="28">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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">Nb O O O O O O O Nb Nb Nb Nb Nb 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">2.974604 -1.304435 -1.479877 -1.307071 -1.300728 -0.831538 -1.213163 -1.291869 2.985079 2.963323 2.967700 2.972935 2.984535 -1.221735 -1.285605 -1.198320 -1.215043 -1.300327 -1.225913 -1.298294 -1.300241 -1.306831 -1.204310 -0.841620 -0.835119 0.031479 0.046150 0.036236</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="28">2.249077 -1.088370 -0.788945 -1.071335 -1.080301 -0.988774 -1.008998 -1.044408 2.261241 2.255954 2.235994 2.249272 2.255652 -1.021672 -1.064357 -0.976614 -1.009115 -1.069456 -1.034183 -1.074979 -1.084674 -1.076721 -0.990201 -1.024063 -1.005533 0.326922 0.342051 0.326534</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="28">2.313620 -1.166582 -0.806490 -1.140647 -1.152132 -1.009706 -0.961214 -1.109896 2.329900 2.316559 2.272765 2.307989 2.300323 -0.973322 -1.120255 -0.943849 -0.960637 -1.138549 -0.969043 -1.145486 -1.175175 -1.153587 -0.935488 -1.023780 -0.977919 0.346722 0.361062 0.314817</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-94.52740647 -46.47135450 -81.54522744</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">133.20901427</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-140.57824993 -191.52854522 -363.65914526 169.68524444 -181.56922603 -29.10699452</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-146.0327</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">223.2092</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-87.7016</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-198.0015</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-36.8362</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-245.3628</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar04-2021 11:43:51  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar04-2021 11:43:51  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar04-2021 11:43:51  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar04-2021 11:43:52  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Niobium (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar04-2021 11:43:53  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar04-2021 11:43:53  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">Mar04-2021 11:43:54  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">-8.98476067</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.99637070</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00748871</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01016159</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01170492</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01255635</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01306281</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01317504</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01330207</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01342275</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01353802</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01362701</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01366778</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01371383</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01394974</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01417979</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01461293</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01532632</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01555771</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01603270</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01635236</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01661549</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01672621</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01680872</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01685026</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01687057</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01689714</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01690747</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01691266</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.01691747</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
