<?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">Feb16-2021 16:50:59</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="-0.5882"
                        y3="5.7933"
                        z3="2.4075"/>
                  <atom elementType="Nb"
                        id="a2"
                        x3="-1.0556"
                        y3="3.0207"
                        z3="4.7657"/>
                  <atom elementType="O" id="a3" x3="0.3222" y3="2.3833" z3="5.9243"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.6662"
                        y3="5.1202"
                        z3="1.2316"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.6313"
                        y3="4.7385"
                        z3="4.0139"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.9767"
                        y3="7.6379"
                        z3="2.7173"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.4941"
                        y3="3.1656"
                        z3="5.7244"/>
                  <atom elementType="O" id="a8" x3="1.0138" y3="5.7252" z3="1.7444"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.3739"
                        y3="1.8866"
                        z3="3.4959"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.9830"
                        y3="1.8036"
                        z3="5.4840"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9125"
                        y3="7.8821"
                        z3="2.5431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="H2Nb2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.80856</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5882,5.7933,2.4075;-1.0556,3.0207,4.7657;.3222,2.3833,5.9243;-1.6662,5.1202,1.2316;-.6313,4.7385,4.0139;-.9767,7.6379,2.7173;-2.4941,3.1656,5.7244;1.0138,5.7252,1.7444;-1.3739,1.8866,3.4959;.983,1.8036,5.484;-1.9125,7.8821,2.5431;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2534" startLine="2532">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2538" startLine="2536">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2547" startLine="2540">
                     <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">Feb16-2021 16:50:56</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">Feb16-2021 16:50:57</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">Feb16-2021 16:50:55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.29445206</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11640827</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">0.05257543</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">0.11640827</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05257543</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10947191</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">0.04846073</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="-0.589425"
                                 y3="5.808888"
                                 z3="2.372708"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.071864"
                                 y3="2.984595"
                                 z3="4.780547"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.362646"
                                 y3="2.362727"
                                 z3="5.975946"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.738074"
                                 y3="5.148157"
                                 z3="1.145691"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.64449"
                                 y3="4.729624"
                                 z3="4.004458"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.975636"
                                 y3="7.707508"
                                 z3="2.722086"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.573847"
                                 y3="3.131004"
                                 z3="5.779259"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.080792"
                                 y3="5.733952"
                                 z3="1.679326"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.368057"
                                 y3="1.777122"
                                 z3="3.470159"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.037941"
                                 y3="1.793471"
                                 z3="5.559492"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.899441"
                                 y3="7.979984"
                                 z3="2.562395"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5894,5.8089,2.3727;-1.0719,2.9846,4.7805;.3626,2.3627,5.9759;-1.7381,5.1482,1.1457;-.6445,4.7296,4.0045;-.9756,7.7075,2.7221;-2.5738,3.131,5.7793;1.0808,5.734,1.6793;-1.3681,1.7771,3.4702;1.0379,1.7935,5.5595;-1.8994,7.98,2.5624;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32036554</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02652775</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">0.00943324</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">0.02652775</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00943324</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01972802</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">0.01035372</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="-0.588666"
                                 y3="5.803761"
                                 z3="2.356031"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.083879"
                                 y3="2.974918"
                                 z3="4.778118"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.369252"
                                 y3="2.370095"
                                 z3="5.985029"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.745474"
                                 y3="5.164235"
                                 z3="1.130501"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.654373"
                                 y3="4.722339"
                                 z3="3.993472"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.9698"
                                 y3="7.714433"
                                 z3="2.730536"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.582665"
                                 y3="3.123094"
                                 z3="5.777545"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.081754"
                                 y3="5.727345"
                                 z3="1.669085"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.363604"
                                 y3="1.757394"
                                 z3="3.478117"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.05088"
                                 y3="1.803252"
                                 z3="5.574269"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.89288"
                                 y3="7.996169"
                                 z3="2.579364"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5887,5.8038,2.356;-1.0839,2.9749,4.7781;.3693,2.3701,5.985;-1.7455,5.1642,1.1305;-.6544,4.7223,3.9935;-.9698,7.7144,2.7305;-2.5827,3.1231,5.7775;1.0818,5.7273,1.6691;-1.3636,1.7574,3.4781;1.0509,1.8033,5.5743;-1.8929,7.9962,2.5794;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32111775</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01252412</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">0.00476870</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">0.01252412</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00476870</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02050916</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">0.01010155</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="-0.588386"
                                 y3="5.79855"
                                 z3="2.340807"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.094211"
                                 y3="2.967647"
                                 z3="4.775701"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.377386"
                                 y3="2.381316"
                                 z3="5.993234"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.745673"
                                 y3="5.177067"
                                 z3="1.112681"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.666699"
                                 y3="4.716574"
                                 z3="3.982766"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.963043"
                                 y3="7.71997"
                                 z3="2.741622"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.589827"
                                 y3="3.112326"
                                 z3="5.774134"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.080028"
                                 y3="5.718751"
                                 z3="1.658819"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.364967"
                                 y3="1.741358"
                                 z3="3.487964"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.061531"
                                 y3="1.816814"
                                 z3="5.584467"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.885595"
                                 y3="8.006659"
                                 z3="2.599873"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5884,5.7985,2.3408;-1.0942,2.9676,4.7757;.3774,2.3813,5.9932;-1.7457,5.1771,1.1127;-.6667,4.7166,3.9828;-.963,7.72,2.7416;-2.5898,3.1123,5.7741;1.08,5.7188,1.6588;-1.365,1.7414,3.488;1.0615,1.8168,5.5845;-1.8856,8.0067,2.5999;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32139092</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00195824</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">0.00069410</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">0.00195824</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069410</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00737820</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">0.00333410</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="-0.589698"
                                 y3="5.797536"
                                 z3="2.338584"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.095463"
                                 y3="2.967374"
                                 z3="4.775471"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.380657"
                                 y3="2.387426"
                                 z3="5.995261"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.744007"
                                 y3="5.178727"
                                 z3="1.106819"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.674077"
                                 y3="4.716566"
                                 z3="3.980622"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.95871"
                                 y3="7.721446"
                                 z3="2.745424"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.591333"
                                 y3="3.106456"
                                 z3="5.772907"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.078241"
                                 y3="5.712915"
                                 z3="1.658061"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.365697"
                                 y3="1.739008"
                                 z3="3.490168"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.062901"
                                 y3="1.822651"
                                 z3="5.582985"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.882269"
                                 y3="8.006929"
                                 z3="2.605767"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5897,5.7975,2.3386;-1.0955,2.9674,4.7755;.3807,2.3874,5.9953;-1.744,5.1787,1.1068;-.6741,4.7166,3.9806;-.9587,7.7214,2.7454;-2.5913,3.1065,5.7729;1.0782,5.7129,1.6581;-1.3657,1.739,3.4902;1.0629,1.8227,5.583;-1.8823,8.0069,2.6058;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32141101</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104605</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">0.00038615</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">0.00104605</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00038615</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01178195</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">0.00430510</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="-0.592372"
                                 y3="5.79681"
                                 z3="2.337983"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.096187"
                                 y3="2.967452"
                                 z3="4.77575"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.383985"
                                 y3="2.395011"
                                 z3="5.996155"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.745262"
                                 y3="5.181379"
                                 z3="1.10276"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.685859"
                                 y3="4.717517"
                                 z3="3.979486"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.951919"
                                 y3="7.722779"
                                 z3="2.747625"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.592815"
                                 y3="3.09848"
                                 z3="5.772759"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.07647"
                                 y3="5.703838"
                                 z3="1.661343"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.361949"
                                 y3="1.737213"
                                 z3="3.491013"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.062771"
                                 y3="1.830454"
                                 z3="5.57794"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.876317"
                                 y3="8.006102"
                                 z3="2.609252"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5924,5.7968,2.338;-1.0962,2.9675,4.7758;.384,2.395,5.9962;-1.7453,5.1814,1.1028;-.6859,4.7175,3.9795;-.9519,7.7228,2.7476;-2.5928,3.0985,5.7728;1.0765,5.7038,1.6613;-1.3619,1.7372,3.491;1.0628,1.8305,5.5779;-1.8763,8.0061,2.6093;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32142135</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085035</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">0.00027058</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">0.00085035</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027058</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02089137</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">0.00737866</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="-0.596551"
                                 y3="5.795843"
                                 z3="2.337756"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.098117"
                                 y3="2.966531"
                                 z3="4.776848"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.388311"
                                 y3="2.405821"
                                 z3="5.995964"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.750701"
                                 y3="5.189223"
                                 z3="1.098732"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.706751"
                                 y3="4.71908"
                                 z3="3.978782"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.940586"
                                 y3="7.724707"
                                 z3="2.747796"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.595621"
                                 y3="3.084371"
                                 z3="5.774519"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.074698"
                                 y3="5.688543"
                                 z3="1.669039"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.351755"
                                 y3="1.733341"
                                 z3="3.492162"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.063394"
                                 y3="1.842545"
                                 z3="5.569569"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.865776"
                                 y3="8.007029"
                                 z3="2.610899"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.5966,5.7958,2.3378;-1.0981,2.9665,4.7768;.3883,2.4058,5.996;-1.7507,5.1892,1.0987;-.7068,4.7191,3.9788;-.9406,7.7247,2.7478;-2.5956,3.0844,5.7745;1.0747,5.6885,1.669;-1.3518,1.7333,3.4922;1.0634,1.8425,5.5696;-1.8658,8.007,2.6109;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32143701</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069958</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">0.00030729</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">0.00069958</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030729</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02201625</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">0.00821074</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="-0.601166"
                                 y3="5.794756"
                                 z3="2.337276"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.100456"
                                 y3="2.964324"
                                 z3="4.777716"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.391732"
                                 y3="2.416637"
                                 z3="5.996032"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.758763"
                                 y3="5.20025"
                                 z3="1.095337"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.728767"
                                 y3="4.720107"
                                 z3="3.978088"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.928084"
                                 y3="7.726699"
                                 z3="2.746814"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.599415"
                                 y3="3.067439"
                                 z3="5.775267"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.071647"
                                 y3="5.671739"
                                 z3="1.67499"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.339025"
                                 y3="1.727745"
                                 z3="3.493392"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.065911"
                                 y3="1.855892"
                                 z3="5.564588"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.853069"
                                 y3="8.011445"
                                 z3="2.612568"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6012,5.7948,2.3373;-1.1005,2.9643,4.7777;.3917,2.4166,5.996;-1.7588,5.2002,1.0953;-.7288,4.7201,3.9781;-.9281,7.7267,2.7468;-2.5994,3.0674,5.7753;1.0716,5.6717,1.675;-1.339,1.7277,3.4934;1.0659,1.8559,5.5646;-1.8531,8.0114,2.6126;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32145143</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099577</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">0.00039017</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">0.00099577</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039017</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03185762</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">0.01201313</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="-0.607697"
                                 y3="5.793013"
                                 z3="2.336312"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.1038"
                                 y3="2.960059"
                                 z3="4.778526"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.395685"
                                 y3="2.431277"
                                 z3="5.995934"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.770443"
                                 y3="5.217783"
                                 z3="1.090046"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.760624"
                                 y3="4.721112"
                                 z3="3.977125"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.910544"
                                 y3="7.729052"
                                 z3="2.744222"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.604761"
                                 y3="3.041126"
                                 z3="5.775539"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.066047"
                                 y3="5.647526"
                                 z3="1.680977"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.321877"
                                 y3="1.719176"
                                 z3="3.49494"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.072492"
                                 y3="1.875198"
                                 z3="5.562558"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.833933"
                                 y3="8.021712"
                                 z3="2.615887"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6077,5.793,2.3363;-1.1038,2.9601,4.7785;.3957,2.4313,5.9959;-1.7704,5.2178,1.09;-.7606,4.7211,3.9771;-.9105,7.7291,2.7442;-2.6048,3.0411,5.7755;1.066,5.6475,1.681;-1.3219,1.7192,3.4949;1.0725,1.8752,5.5626;-1.8339,8.0217,2.6159;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32147574</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097158</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">0.00036797</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">0.00097158</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036797</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06746318</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">0.02761521</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="-0.624486"
                                 y3="5.788308"
                                 z3="2.332488"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.109627"
                                 y3="2.949287"
                                 z3="4.777565"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.401047"
                                 y3="2.466078"
                                 z3="5.999095"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.800007"
                                 y3="5.25841"
                                 z3="1.078094"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.828088"
                                 y3="4.719699"
                                 z3="3.970968"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.869713"
                                 y3="7.731617"
                                 z3="2.742653"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.616364"
                                 y3="2.982591"
                                 z3="5.769094"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.047422"
                                 y3="5.592873"
                                 z3="1.685961"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.281616"
                                 y3="1.698857"
                                 z3="3.496739"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.089112"
                                 y3="1.920978"
                                 z3="5.569667"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.787134"
                                 y3="8.048337"
                                 z3="2.629743"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6245,5.7883,2.3325;-1.1096,2.9493,4.7776;.401,2.4661,5.9991;-1.8,5.2584,1.0781;-.8281,4.7197,3.971;-.8697,7.7316,2.7427;-2.6164,2.9826,5.7691;1.0474,5.5929,1.686;-1.2816,1.6989,3.4967;1.0891,1.921,5.5697;-1.7871,8.0483,2.6297;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32150064</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085600</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">0.00039926</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">0.00085600</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039926</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09951510</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">0.04951881</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="-0.657707"
                                 y3="5.78076"
                                 z3="2.32156"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.112429"
                                 y3="2.928486"
                                 z3="4.769295"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.399269"
                                 y3="2.528432"
                                 z3="6.017005"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.863341"
                                 y3="5.334652"
                                 z3="1.062903"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.927603"
                                 y3="4.707457"
                                 z3="3.94947"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.796766"
                                 y3="7.72968"
                                 z3="2.749973"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.634175"
                                 y3="2.888003"
                                 z3="5.737932"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.999325"
                                 y3="5.502675"
                                 z3="1.668204"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.20117"
                                 y3="1.661012"
                                 z3="3.497393"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.113833"
                                 y3="2.000067"
                                 z3="5.611318"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.698692"
                                 y3="8.09581"
                                 z3="2.667015"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6577,5.7808,2.3216;-1.1124,2.9285,4.7693;.3993,2.5284,6.017;-1.8633,5.3347,1.0629;-.9276,4.7075,3.9495;-.7968,7.7297,2.75;-2.6342,2.888,5.7379;.9993,5.5027,1.6682;-1.2012,1.661,3.4974;1.1138,2.0001,5.6113;-1.6987,8.0958,2.667;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32144238</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00162305</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">0.00063095</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">0.00162305</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063095</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06839459</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">0.03001161</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="-0.638353"
                                 y3="5.787442"
                                 z3="2.332505"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.109211"
                                 y3="2.936667"
                                 z3="4.771486"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.396696"
                                 y3="2.485603"
                                 z3="6.009126"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.831414"
                                 y3="5.283362"
                                 z3="1.083689"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.859208"
                                 y3="4.714889"
                                 z3="3.96778"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.841187"
                                 y3="7.734809"
                                 z3="2.742918"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.625143"
                                 y3="2.941488"
                                 z3="5.749057"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.02289"
                                 y3="5.557449"
                                 z3="1.671255"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.250509"
                                 y3="1.683959"
                                 z3="3.489162"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.104858"
                                 y3="1.951515"
                                 z3="5.599537"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.748874"
                                 y3="8.079852"
                                 z3="2.635553"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6384,5.7874,2.3325;-1.1092,2.9367,4.7715;.3967,2.4856,6.0091;-1.8314,5.2834,1.0837;-.8592,4.7149,3.9678;-.8412,7.7348,2.7429;-2.6251,2.9415,5.7491;1.0229,5.5574,1.6713;-1.2505,1.684,3.4892;1.1049,1.9515,5.5995;-1.7489,8.0799,2.6356;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32150328</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081201</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">0.00025084</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">0.00081201</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025084</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02905820</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">0.01562223</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="-0.649578"
                                 y3="5.786252"
                                 z3="2.331518"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.107819"
                                 y3="2.928748"
                                 z3="4.767055"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.393423"
                                 y3="2.501524"
                                 z3="6.017999"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.856195"
                                 y3="5.302663"
                                 z3="1.087499"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.881507"
                                 y3="4.710937"
                                 z3="3.963936"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.818988"
                                 y3="7.735851"
                                 z3="2.745492"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.631266"
                                 y3="2.91243"
                                 z3="5.732459"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.003446"
                                 y3="5.530784"
                                 z3="1.659735"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.22449"
                                 y3="1.674335"
                                 z3="3.483803"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.113397"
                                 y3="1.974277"
                                 z3="5.620568"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.719878"
                                 y3="8.099234"
                                 z3="2.642003"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6496,5.7863,2.3315;-1.1078,2.9287,4.7671;.3934,2.5015,6.018;-1.8562,5.3027,1.0875;-.8815,4.7109,3.9639;-.819,7.7359,2.7455;-2.6313,2.9124,5.7325;1.0034,5.5308,1.6597;-1.2245,1.6743,3.4838;1.1134,1.9743,5.6206;-1.7199,8.0992,2.642;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32151257</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053373</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">0.00018657</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">0.00053373</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00018657</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02636691</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">0.01345803</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="-0.658633"
                                 y3="5.786102"
                                 z3="2.331647"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.102947"
                                 y3="2.922208"
                                 z3="4.761491"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.38675"
                                 y3="2.509571"
                                 z3="6.03089"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.88238"
                                 y3="5.313547"
                                 z3="1.100143"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.885204"
                                 y3="4.707324"
                                 z3="3.962479"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.803145"
                                 y3="7.737087"
                                 z3="2.750239"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.636578"
                                 y3="2.894238"
                                 z3="5.709839"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.983507"
                                 y3="5.513387"
                                 z3="1.640793"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.201426"
                                 y3="1.669939"
                                 z3="3.474234"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.117971"
                                 y3="1.988114"
                                 z3="5.646934"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.697368"
                                 y3="8.115517"
                                 z3="2.643379"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.80856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6586,5.7861,2.3316;-1.1029,2.9222,4.7615;.3867,2.5096,6.0309;-1.8824,5.3135,1.1001;-.8852,4.7073,3.9625;-.8031,7.7371,2.7502;-2.6366,2.8942,5.7098;.9835,5.5134,1.6408;-1.2014,1.6699,3.4742;1.118,1.9881,5.6469;-1.6974,8.1155,2.6434;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-3.32148541</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035500</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">0.00015390</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">0.00035500</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015390</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00940272</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">0.00431478</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">-2</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Nb Nb O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="11">92.90637600 92.90637600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 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">356.00</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">66.04</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">435.31</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.041404</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="27">14.847 24.093 33.306 123.599 132.756 154.211 189.186 190.172 210.720 219.308 230.817 247.067 257.038 286.743 287.011 372.699 560.029 570.587 655.164 655.946 702.077 799.804 800.659 858.755 863.760 3678.193 3680.427</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="11">Nb Nb O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="891">-0.034 -0.005 0.012 0.011 0.005 -0.011 -0.026 0.231 0.106 -0.159 0.218 0.051 -0.206 0.048 0.027 0.358 0.026 -0.002 -0.060 -0.237 -0.132 -0.108 -0.329 -0.033 0.303 0.005 -0.033 0.084 0.342 0.162 0.441 0.214 -0.037 0.004 0.014 -0.021 0.030 -0.021 0.009 -0.226 -0.080 0.289 -0.180 0.030 0.154 0.328 -0.079 -0.043 -0.008 -0.015 0.112 -0.132 0.161 -0.248 -0.097 0.122 -0.306 0.134 -0.085 0.065 -0.238 -0.228 0.469 -0.045 -0.051 0.293 0.010 0.062 -0.085 -0.025 -0.090 0.045 0.083 0.239 0.027 0.075 0.346 -0.259 -0.146 -0.243 -0.317 0.045 -0.017 0.301 0.046 0.046 0.164 0.047 0.147 -0.030 -0.069 -0.369 0.319 0.075 0.186 0.085 0.066 0.035 0.308 0.025 -0.102 -0.020 -0.024 0.071 -0.027 0.066 0.233 -0.086 -0.022 -0.065 0.007 0.027 0.052 0.042 -0.078 -0.232 0.489 -0.030 0.037 -0.028 0.028 -0.012 -0.066 0.003 0.159 -0.116 0.134 0.349 -0.117 -0.092 -0.238 0.585 -0.077 -0.025 -0.097 0.086 0.064 0.089 -0.127 -0.536 0.169 0.074 0.220 -0.352 -0.135 0.044 -0.040 0.015 -0.096 0.225 0.034 -0.015 -0.003 0.006 -0.066 0.125 0.081 0.248 -0.077 -0.132 -0.469 0.070 0.128 0.073 -0.115 -0.082 -0.011 0.047 0.083 -0.004 -0.095 0.008 0.103 0.031 0.023 -0.054 -0.051 0.004 0.013 0.014 0.030 -0.007 0.091 0.041 0.425 -0.166 -0.012 -0.219 0.304 -0.096 -0.155 0.054 -0.253 -0.486 0.336 0.156 0.176 -0.303 0.014 -0.003 0.007 0.025 -0.029 -0.028 -0.131 0.065 0.187 -0.008 0.092 -0.001 0.019 -0.019 0.001 -0.093 -0.006 -0.016 0.116 -0.004 0.098 0.001 -0.056 -0.013 -0.148 0.063 -0.121 0.345 0.750 0.161 -0.046 -0.002 -0.383 0.049 0.000 0.011 -0.010 0.009 0.012 0.062 -0.015 -0.080 -0.029 0.179 0.039 -0.002 0.005 0.009 -0.249 -0.023 0.011 -0.054 0.009 -0.048 0.008 -0.165 -0.056 0.056 -0.022 0.045 -0.150 -0.328 -0.057 -0.154 -0.038 -0.831 -0.057 -0.062 0.028 -0.004 -0.066 0.088 0.216 0.184 -0.064 0.038 0.217 -0.180 0.245 -0.138 0.051 0.115 -0.027 -0.138 -0.184 0.077 -0.172 -0.020 0.195 0.045 -0.082 0.221 -0.176 0.124 0.025 -0.023 0.254 0.159 -0.630 0.020 -0.023 0.011 0.021 -0.008 -0.000 0.011 0.043 0.036 -0.028 0.095 0.009 -0.122 0.007 0.008 -0.041 -0.009 -0.093 0.007 0.029 -0.023 0.016 0.024 -0.019 -0.052 0.039 -0.038 -0.218 -0.441 0.261 -0.262 -0.303 0.693 -0.002 0.006 -0.008 0.002 -0.002 -0.008 -0.017 0.075 0.035 0.021 -0.045 -0.008 0.010 0.030 0.026 0.028 -0.006 0.050 0.038 -0.100 0.052 -0.008 0.039 -0.040 -0.058 0.017 -0.015 -0.379 -0.677 0.372 0.157 0.164 -0.414 -0.025 -0.152 0.047 -0.042 0.070 -0.112 -0.185 -0.050 -0.063 -0.094 0.357 -0.102 0.129 0.202 0.287 0.082 -0.165 -0.138 0.174 0.040 0.229 0.060 0.353 0.050 0.230 -0.255 0.152 -0.148 0.067 -0.154 0.119 -0.141 -0.367 0.021 -0.025 0.023 0.023 -0.011 0.005 0.022 -0.054 0.016 -0.007 -0.064 0.085 -0.323 0.004 -0.009 0.055 -0.037 0.030 -0.022 0.142 -0.077 0.002 0.189 -0.140 -0.006 0.002 -0.013 0.162 0.221 -0.093 0.263 0.225 -0.767 -0.016 0.023 0.084 -0.057 -0.058 -0.009 -0.056 0.036 -0.036 0.377 -0.060 -0.237 -0.025 -0.066 0.076 -0.026 0.084 0.002 0.077 0.299 0.269 -0.253 -0.142 -0.341 0.352 0.065 -0.193 -0.219 -0.251 0.044 -0.090 0.023 0.323 0.012 0.001 -0.046 -0.050 -0.028 0.007 -0.048 0.032 -0.020 -0.262 -0.020 0.220 -0.003 -0.209 -0.251 0.016 -0.019 -0.013 0.065 0.183 0.255 0.168 0.056 0.259 0.299 0.158 -0.209 -0.304 -0.442 0.139 0.080 0.049 -0.302 0.028 0.105 -0.206 -0.034 -0.226 0.074 0.083 0.040 0.020 -0.157 -0.015 0.008 -0.046 0.525 0.620 -0.023 0.005 0.092 -0.051 0.225 0.038 0.140 -0.014 0.088 0.081 -0.074 -0.112 0.159 0.154 0.007 -0.033 0.006 0.162 0.008 -0.116 -0.012 0.087 -0.039 0.080 -0.469 0.120 -0.432 -0.041 0.007 -0.023 -0.006 0.112 -0.076 -0.019 0.590 0.135 -0.002 -0.000 -0.035 0.025 0.024 0.000 -0.021 0.034 0.026 -0.112 0.177 0.201 -0.248 0.009 -0.108 -0.012 0.121 0.028 0.088 -0.024 0.072 -0.435 0.108 -0.402 0.026 -0.017 -0.002 -0.011 -0.013 -0.022 0.018 -0.628 -0.146 -0.033 -0.005 -0.015 0.004 -0.032 -0.021 -0.025 0.014 0.007 -0.082 0.158 0.236 0.287 0.049 0.121 -0.001 0.011 -0.000 -0.003 0.003 -0.004 0.013 -0.018 -0.024 -0.005 -0.016 -0.010 -0.001 -0.009 0.006 0.055 0.001 0.017 -0.016 0.001 0.010 -0.029 0.006 0.009 0.006 0.002 0.008 0.256 0.014 0.416 -0.257 -0.784 -0.274 -0.001 0.007 0.001 0.008 -0.004 0.007 -0.028 0.033 0.039 -0.004 -0.010 -0.008 -0.001 0.001 -0.004 0.031 -0.003 0.009 0.024 -0.003 -0.014 -0.013 0.003 0.004 -0.012 -0.006 -0.017 -0.457 -0.024 -0.738 -0.143 -0.441 -0.154 0.021 0.013 -0.110 0.060 0.094 -0.017 -0.093 0.020 -0.062 0.089 0.042 0.138 -0.108 -0.661 0.565 -0.017 0.098 0.026 -0.154 -0.026 0.076 -0.141 0.026 0.095 -0.037 -0.130 -0.096 -0.134 0.014 -0.127 0.004 0.167 0.070 -0.072 -0.001 -0.015 -0.088 0.070 0.126 0.008 -0.010 -0.051 0.167 0.059 0.159 0.016 -0.038 0.007 0.020 0.009 0.003 0.497 -0.001 -0.318 0.229 -0.038 -0.089 -0.013 -0.362 -0.381 0.168 -0.085 0.382 -0.063 -0.179 -0.011 -0.167 -0.009 -0.027 0.039 -0.029 -0.056 -0.004 0.004 0.021 0.378 0.137 0.358 0.014 0.005 0.014 0.045 0.022 0.006 -0.219 0.000 0.140 0.536 -0.084 -0.212 0.006 0.156 0.165 -0.073 0.037 -0.165 -0.141 -0.400 -0.022 -0.014 0.027 0.090 0.072 0.069 0.020 0.043 -0.015 0.042 -0.319 -0.131 -0.345 -0.001 0.016 -0.009 -0.001 0.056 0.008 -0.415 -0.022 0.243 0.403 -0.072 -0.188 -0.047 -0.385 -0.384 0.014 -0.025 -0.021 -0.031 -0.002 -0.016 0.009 -0.048 -0.060 0.055 0.027 0.031 0.039 -0.012 0.037 0.326 0.137 0.344 0.043 0.309 -0.259 0.001 -0.059 -0.011 -0.343 -0.015 0.201 -0.408 0.076 0.184 -0.036 -0.316 -0.325 0.010 -0.023 -0.024 0.035 0.009 0.017 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.003 0.002 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.057 0.025 -0.006 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.044 -0.031 -0.022 0.906 -0.400 0.106 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.047 0.033 0.023 0.000 0.000 0.000 -0.000 -0.000 0.000 0.003 -0.002 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.752 -0.533 -0.378 -0.053 0.024 -0.006</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="27"
                            units="nonsi:cm-1">14.846697 24.092943 33.305857 123.598549 132.756336 154.211467 189.185739 190.172329 210.719874 219.307575 230.817209 247.066536 257.038484 286.743353 287.011356 372.699423 560.029217 570.586711 655.164094 655.945934 702.077352 799.803960 800.659162 858.755027 863.759756 3678.193427 3680.427268</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="27"
                            units="nonsi2:1e-40.esu2.cm2">0.000000 1992.751910 167.309029 35.502282 23.230194 201.753964 892.384959 521.155721 941.498176 4583.942528 875.938508 362.992879 429.377645 272.574438 186.527015 420.310235 4707.612288 2309.054090 311.514306 372.313837 8946.224083 4045.158226 2571.869748 1159.006397 271.950731 185.118412 144.522268</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="27"
                            units="nonsi2:km.mole-1">0.000000 12.034309 1.396748 1.099886 0.773012 7.798603 42.317374 24.842363 49.728236 251.982783 50.678048 22.479679 27.664043 19.590998 13.418961 39.265104 660.829532 330.243158 51.157128 61.214639 1574.355501 810.955706 516.148557 249.478541 58.879114 170.671989 133.324842</array>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">1063.1355 5201.7348 5220.0772</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">42.991</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">31.735</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">41.076</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">115.801</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">30.081</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">31.858</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">34.579</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">40.541</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Nb"
                        id="a1"
                        x3="-0.658633"
                        y3="5.786102"
                        z3="2.331647"/>
                  <atom elementType="Nb"
                        id="a2"
                        x3="-1.102947"
                        y3="2.922208"
                        z3="4.761491"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.38675"
                        y3="2.509571"
                        z3="6.03089"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.88238"
                        y3="5.313547"
                        z3="1.100143"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.885204"
                        y3="4.707324"
                        z3="3.962479"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.803145"
                        y3="7.737087"
                        z3="2.750239"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.636578"
                        y3="2.894238"
                        z3="5.709839"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.983507"
                        y3="5.513387"
                        z3="1.640793"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.201426"
                        y3="1.669939"
                        z3="3.474234"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.117971"
                        y3="1.988114"
                        z3="5.646934"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.697368"
                        y3="8.115517"
                        z3="2.643379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="H2Nb2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.80856</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2Nb.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/rH2Nb2O7/c3-1(4,5)9-2(6,7)8/h3,6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6586,5.7861,2.3316;-1.1029,2.9222,4.7615;.3867,2.5096,6.0309;-1.8824,5.3135,1.1001;-.8852,4.7073,3.9625;-.8031,7.7371,2.7502;-2.6366,2.8942,5.7098;.9835,5.5134,1.6408;-1.2014,1.6699,3.4742;1.118,1.9881,5.6469;-1.6974,8.1155,2.6434;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-7.212 -7.068 -6.676 -6.548 -6.426 -6.361 -6.330 -6.094 -5.674 -5.660 -1.152 -1.048 -0.821 -0.498 -0.395 -0.251 -0.085 0.568 0.765 0.950</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">0.00000000011945</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00005920031096</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00003525908163</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Nb Nb O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">2.0082 2.0055 -0.8827 -0.9440 -1.0854 -0.8811 -0.9456 -0.9469 -0.9432 0.3082 0.3071</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="11">1.9915 1.9923 1.8781 1.9563 1.9336 1.8780 1.9558 1.9558 1.9567 0.5861 0.5869</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="11">6.1755 6.1740 4.9771 4.9628 5.1320 4.9757 4.9655 4.9668 4.9616 0.1057 0.1060</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="11">2.8248 2.8283 0.0275 0.0249 0.0198 0.0275 0.0243 0.0244 0.0249 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="11">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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="11">Nb Nb O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="11">2.887869 2.887673 -0.798335 -1.232944 -1.382591 -0.797571 -1.238761 -1.239223 -1.232198 0.072800 0.073281</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="11">2.183525 2.183225 -0.962939 -1.032236 -1.083274 -0.962716 -1.028007 -1.027265 -1.031323 0.380051 0.380961</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="11">2.840144 -2.709371 0.136991 -1.228625 0.001001 -1.131690 0.213609 -1.175400 0.262520 0.411868 0.378955</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.44249954 -38.18104531 -30.65274072</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">50.06424404</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">98.05841633 23.24462109 52.91708136 -70.28017878 -114.12945230 -27.77823755</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-45.2344</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">83.5200</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-47.0113</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-73.4099</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-8.2466</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-90.3822</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 16:50:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 16:50:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 16:50:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 16:50:56  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">Feb16-2021 16:50:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 16:50:57  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">Feb16-2021 16:50:59  Nodes: 2  Procs: 56</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-2</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.29445206</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32036554</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32111775</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32139092</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32141101</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32142135</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32143701</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32145143</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32147574</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32150064</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32144238</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32150328</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32151257</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3.32148541</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
