<?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">Apr30-2021 16:39:13</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="-1.5939"
                        y3="-0.0036"
                        z3="1.0242"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="-0.0209"
                        y3="2.0688"
                        z3="-0.8362"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="-0.0124"
                        y3="-2.0870"
                        z3="-0.8282"/>
                  <atom elementType="Ta"
                        id="a4"
                        x3="2.3144"
                        y3="-0.0044"
                        z3="-0.0162"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.7959"
                        y3="1.5865"
                        z3="-0.1274"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7911"
                        y3="-1.5958"
                        z3="-0.1321"/>
                  <atom elementType="O" id="a7" x3="1.3674" y3="1.6482" z3="0.5027"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.3706"
                        y3="-1.6561"
                        z3="0.5082"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.0504"
                        y3="-0.0024"
                        z3="2.1012"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.3084"
                        y3="1.2777"
                        z3="-2.5937"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.3163"
                        y3="-1.3108"
                        z3="-2.6039"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.7244"
                        y3="-0.0036"
                        z3="-1.9360"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-3.1392"
                        y3="-0.0057"
                        z3="2.2988"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.0174"
                        y3="3.8119"
                        z3="-1.0523"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.0176"
                        y3="-3.8279"
                        z3="-1.0376"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.8312"
                        y3="0.0004"
                        z3="0.8739"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.9370"
                        y3="0.2299"
                        z3="3.2069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <formula concise="HO12Ta4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">915.7844000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.5939,-.0036,1.0242;-.0209,2.0688,-.8362;-.0124,-2.087,-.8282;2.3144,-.0044,-.0162;-1.7959,1.5865,-.1274;-1.7911,-1.5958,-.1321;1.3674,1.6482,.5027;1.3706,-1.6561,.5082;.0504,-.0024,2.1012;.3084,1.2777,-2.5937;.3163,-1.3108,-2.6039;2.7244,-.0036,-1.936;-3.1392,-.0057,2.2988;-.0174,3.8119,-1.0523;-.0176,-3.8279,-1.0376;3.8312,.0004,.8739;-2.937,.2299,3.2069;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2654" startLine="2652">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2658" startLine="2656">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2667" startLine="2660">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Ta" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Ta</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr30-2021 16:39:09</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Tantalum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr30-2021 16:39:12</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">Apr30-2021 16:39:06</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">-5.45133392</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19084636</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">0.07317144</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">0.19084636</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07317144</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.26400048</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">0.07876787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.613541"
                                 y3="-0.003619"
                                 z3="1.001672"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="-0.013742"
                                 y3="2.142886"
                                 z3="-0.822957"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="-0.006926"
                                 y3="-2.158862"
                                 z3="-0.816446"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.349385"
                                 y3="-0.00425"
                                 z3="-0.087451"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.769221"
                                 y3="1.579687"
                                 z3="-0.097488"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.765164"
                                 y3="-1.586895"
                                 z3="-0.101566"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.41426"
                                 y3="1.655854"
                                 z3="0.41818"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.416751"
                                 y3="-1.663982"
                                 z3="0.422889"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.128979"
                                 y3="0.002608"
                                 z3="2.075587"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.218436"
                                 y3="1.541383"
                                 z3="-2.553849"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.224564"
                                 y3="-1.57483"
                                 z3="-2.560909"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.891294"
                                 y3="-0.003621"
                                 z3="-1.871526"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.133478"
                                 y3="-0.009575"
                                 z3="2.2370"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.038227"
                                 y3="3.921797"
                                 z3="-0.957237"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.039021"
                                 y3="-3.93731"
                                 z3="-0.941759"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.876824"
                                 y3="-0.000584"
                                 z3="0.841601"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.925554"
                                 y3="0.225464"
                                 z3="3.166559"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.6135,-.0036,1.0017;-.0137,2.1429,-.823;-.0069,-2.1589,-.8164;2.3494,-.0043,-.0875;-1.7692,1.5797,-.0975;-1.7652,-1.5869,-.1016;1.4143,1.6559,.4182;1.4168,-1.664,.4229;-.129,.0026,2.0756;.2184,1.5414,-2.5538;.2246,-1.5748,-2.5609;2.8913,-.0036,-1.8715;-3.1335,-.0096,2.237;-.0382,3.9218,-.9572;-.039,-3.9373,-.9418;3.8768,-.0006,.8416;-2.9256,.2255,3.1666;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.55643402</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09501462</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">0.03812986</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">0.09501462</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03812986</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17802246</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">0.06195662</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.660937"
                                 y3="0.000903"
                                 z3="1.024877"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.002682"
                                 y3="2.189321"
                                 z3="-0.817623"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.002094"
                                 y3="-2.200058"
                                 z3="-0.809218"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.438384"
                                 y3="-0.004866"
                                 z3="-0.178645"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.722222"
                                 y3="1.56112"
                                 z3="-0.046794"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.722829"
                                 y3="-1.557615"
                                 z3="-0.047274"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.495125"
                                 y3="1.654433"
                                 z3="0.294573"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.491718"
                                 y3="-1.660265"
                                 z3="0.303028"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.307002"
                                 y3="0.015732"
                                 z3="2.039167"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.148284"
                                 y3="1.594177"
                                 z3="-2.452271"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.151439"
                                 y3="-1.623854"
                                 z3="-2.448014"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.982632"
                                 y3="-0.008794"
                                 z3="-1.84398"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.188499"
                                 y3="-0.009096"
                                 z3="2.183069"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.044403"
                                 y3="3.992371"
                                 z3="-0.903367"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.052991"
                                 y3="-4.00329"
                                 z3="-0.87606"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.95068"
                                 y3="-0.003603"
                                 z3="0.807466"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.006497"
                                 y3="0.189534"
                                 z3="3.123366"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.6609,.0009,1.0249;.0027,2.1893,-.8176;.0021,-2.2001,-.8092;2.4384,-.0049,-.1786;-1.7222,1.5611,-.0468;-1.7228,-1.5576,-.0473;1.4951,1.6544,.2946;1.4917,-1.6603,.303;-.307,.0157,2.0392;.1483,1.5942,-2.4523;.1514,-1.6239,-2.448;2.9826,-.0088,-1.844;-3.1885,-.0091,2.1831;-.0444,3.9924,-.9034;-.053,-4.0033,-.8761;3.9507,-.0036,.8075;-3.0065,.1895,3.1234;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.58388873</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15630799</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">0.04108724</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">0.15630799</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04108724</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09279363</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">0.02997512</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.690678"
                                 y3="0.004292"
                                 z3="1.034825"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.009215"
                                 y3="2.214776"
                                 z3="-0.796914"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.00508"
                                 y3="-2.223207"
                                 z3="-0.785906"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.467734"
                                 y3="-0.005129"
                                 z3="-0.214239"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.712507"
                                 y3="1.572484"
                                 z3="-0.037387"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.71554"
                                 y3="-1.563357"
                                 z3="-0.035926"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.531345"
                                 y3="1.65618"
                                 z3="0.261802"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.525386"
                                 y3="-1.660214"
                                 z3="0.272517"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.293067"
                                 y3="0.020095"
                                 z3="2.097289"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.136097"
                                 y3="1.636023"
                                 z3="-2.472012"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.137204"
                                 y3="-1.666657"
                                 z3="-2.467651"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.019595"
                                 y3="-0.011185"
                                 z3="-1.906439"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.252476"
                                 y3="-0.004651"
                                 z3="2.16556"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.033205"
                                 y3="4.021963"
                                 z3="-0.851753"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.046637"
                                 y3="-4.030534"
                                 z3="-0.817845"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.969406"
                                 y3="-0.004308"
                                 z3="0.791808"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.09929"
                                 y3="0.169579"
                                 z3="3.11457"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.6907,.0043,1.0348;.0092,2.2148,-.7969;.0051,-2.2232,-.7859;2.4677,-.0051,-.2142;-1.7125,1.5725,-.0374;-1.7155,-1.5634,-.0359;1.5313,1.6562,.2618;1.5254,-1.6602,.2725;-.2931,.0201,2.0973;.1361,1.636,-2.472;.1372,-1.6667,-2.4677;3.0196,-.0112,-1.9064;-3.2525,-.0047,2.1656;-.0332,4.022,-.8518;-.0466,-4.0305,-.8178;3.9694,-.0043,.7918;-3.0993,.1696,3.1146;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.59941477</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05892554</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">0.01827862</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">0.05892554</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01827862</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17883381</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">0.05982145</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.756791"
                                 y3="0.011992"
                                 z3="1.068492"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.024562"
                                 y3="2.268905"
                                 z3="-0.762723"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.012278"
                                 y3="-2.271612"
                                 z3="-0.746198"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.549195"
                                 y3="-0.005599"
                                 z3="-0.299731"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.679926"
                                 y3="1.579944"
                                 z3="-0.002153"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.687927"
                                 y3="-1.558342"
                                 z3="0.004154"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.605352"
                                 y3="1.653086"
                                 z3="0.166209"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.59361"
                                 y3="-1.653224"
                                 z3="0.181308"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.340786"
                                 y3="0.028123"
                                 z3="2.146227"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.100841"
                                 y3="1.718133"
                                 z3="-2.467304"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.094896"
                                 y3="-1.750729"
                                 z3="-2.459631"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.121404"
                                 y3="-0.016154"
                                 z3="-2.000541"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.371309"
                                 y3="0.004477"
                                 z3="2.132834"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.012585"
                                 y3="4.080142"
                                 z3="-0.755748"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.036192"
                                 y3="-4.082278"
                                 z3="-0.706967"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.019161"
                                 y3="-0.00572"
                                 z3="0.756001"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.278124"
                                 y3="0.125008"
                                 z3="3.098072"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.7568,.012,1.0685;.0246,2.2689,-.7627;.0123,-2.2716,-.7462;2.5492,-.0056,-.2997;-1.6799,1.5799,-.0022;-1.6879,-1.5583,.0042;1.6054,1.6531,.1662;1.5936,-1.6532,.1813;-.3408,.0281,2.1462;.1008,1.7181,-2.4673;.0949,-1.7507,-2.4596;3.1214,-.0162,-2.0005;-3.3713,.0045,2.1328;-.0126,4.0801,-.7557;-.0362,-4.0823,-.707;4.0192,-.0057,.756;-3.2781,.125,3.0981;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.61272218</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04200626</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">0.01343934</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">0.04200626</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01343934</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22921907</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">0.07621471</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.841088"
                                 y3="0.022527"
                                 z3="1.123343"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.043864"
                                 y3="2.33033"
                                 z3="-0.729161"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.02215"
                                 y3="-2.325884"
                                 z3="-0.703894"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.660258"
                                 y3="-0.006267"
                                 z3="-0.404527"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.632577"
                                 y3="1.580812"
                                 z3="0.05011"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.645853"
                                 y3="-1.543557"
                                 z3="0.062414"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.685012"
                                 y3="1.64181"
                                 z3="0.035436"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.666554"
                                 y3="-1.637491"
                                 z3="0.055999"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.426648"
                                 y3="0.032682"
                                 z3="2.211078"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.049099"
                                 y3="1.829264"
                                 z3="-2.456332"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.03596"
                                 y3="-1.86375"
                                 z3="-2.441558"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.26908"
                                 y3="-0.022159"
                                 z3="-2.101401"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.515618"
                                 y3="0.019424"
                                 z3="2.099338"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.021524"
                                 y3="4.136973"
                                 z3="-0.645497"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.014995"
                                 y3="-4.12988"
                                 z3="-0.578588"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.088281"
                                 y3="-0.007027"
                                 z3="0.700538"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.507343"
                                 y3="0.068341"
                                 z3="3.075002"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8411,.0225,1.1233;.0439,2.3303,-.7292;.0221,-2.3259,-.7039;2.6603,-.0063,-.4045;-1.6326,1.5808,.0501;-1.6459,-1.5436,.0624;1.685,1.6418,.0354;1.6666,-1.6375,.056;-.4266,.0327,2.2111;.0491,1.8293,-2.4563;.036,-1.8638,-2.4416;3.2691,-.0222,-2.1014;-3.5156,.0194,2.0993;.0215,4.137,-.6455;-.015,-4.1299,-.5786;4.0883,-.007,.7005;-3.5073,.0683,3.075;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.62243908</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03075462</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">0.00973884</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">0.03075462</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00973884</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12877481</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">0.04511377</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.876838"
                                 y3="0.028436"
                                 z3="1.163806"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.054443"
                                 y3="2.359163"
                                 z3="-0.722586"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.02857"
                                 y3="-2.351274"
                                 z3="-0.69189"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.726549"
                                 y3="-0.006525"
                                 z3="-0.451951"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.598393"
                                 y3="1.576413"
                                 z3="0.085127"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.613737"
                                 y3="-1.531051"
                                 z3="0.100251"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.721874"
                                 y3="1.631706"
                                 z3="-0.041407"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.700363"
                                 y3="-1.625357"
                                 z3="-0.018597"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.504718"
                                 y3="0.031379"
                                 z3="2.287114"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.005954"
                                 y3="1.905922"
                                 z3="-2.459929"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.011177"
                                 y3="-1.941935"
                                 z3="-2.440321"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.357244"
                                 y3="-0.023814"
                                 z3="-2.142019"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.587192"
                                 y3="0.030055"
                                 z3="2.079218"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.046639"
                                 y3="4.159421"
                                 z3="-0.594684"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.003094"
                                 y3="-4.14737"
                                 z3="-0.517755"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.141103"
                                 y3="-0.007502"
                                 z3="0.663764"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.636118"
                                 y3="0.038483"
                                 z3="3.054159"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8768,.0284,1.1638;.0544,2.3592,-.7226;.0286,-2.3513,-.6919;2.7265,-.0065,-.452;-1.5984,1.5764,.0851;-1.6137,-1.5311,.1003;1.7219,1.6317,-.0414;1.7004,-1.6254,-.0186;-.5047,.0314,2.2871;.006,1.9059,-2.4599;-.0112,-1.9419,-2.4403;3.3572,-.0238,-2.142;-3.5872,.0301,2.0792;.0466,4.1594,-.5947;.0031,-4.1474,-.5178;4.1411,-.0075,.6638;-3.6361,.0385,3.0542;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.62648167</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02244601</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">0.00616272</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">0.02244601</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00616272</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19570786</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">0.07308188</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.886994"
                                 y3="0.035722"
                                 z3="1.23587"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.06717"
                                 y3="2.396789"
                                 z3="-0.74234"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.036999"
                                 y3="-2.385527"
                                 z3="-0.704261"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.818629"
                                 y3="-0.006842"
                                 z3="-0.498922"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.528535"
                                 y3="1.565691"
                                 z3="0.142709"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.546522"
                                 y3="-1.510991"
                                 z3="0.1597"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.759139"
                                 y3="1.612357"
                                 z3="-0.155785"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.734377"
                                 y3="-1.604215"
                                 z3="-0.131225"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.657273"
                                 y3="0.02793"
                                 z3="2.482822"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.090716"
                                 y3="2.059605"
                                 z3="-2.491809"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.112967"
                                 y3="-2.097693"
                                 z3="-2.463442"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.4680"
                                 y3="-0.023993"
                                 z3="-2.177014"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.655988"
                                 y3="0.046916"
                                 z3="2.030409"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.093046"
                                 y3="4.182391"
                                 z3="-0.524489"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.040998"
                                 y3="-4.163903"
                                 z3="-0.434067"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.218518"
                                 y3="-0.008196"
                                 z3="0.630304"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.800221"
                                 y3="0.000111"
                                 z3="2.993839"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.887,.0357,1.2359;.0672,2.3968,-.7423;.037,-2.3855,-.7043;2.8186,-.0068,-.4989;-1.5285,1.5657,.1427;-1.5465,-1.511,.1597;1.7591,1.6124,-.1558;1.7344,-1.6042,-.1312;-.6573,.0279,2.4828;-.0907,2.0596,-2.4918;-.113,-2.0977,-2.4634;3.468,-.024,-2.177;-3.656,.0469,2.0304;.093,4.1824,-.5245;.041,-4.1639,-.4341;4.2185,-.0082,.6303;-3.8002,.0001,2.9938;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63134219</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02235952</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">0.00555313</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">0.02235952</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00555313</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08947170</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">0.03094420</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.861857"
                                 y3="0.035744"
                                 z3="1.259664"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.068183"
                                 y3="2.410991"
                                 z3="-0.756617"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.037762"
                                 y3="-2.400292"
                                 z3="-0.717183"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.834305"
                                 y3="-0.006915"
                                 z3="-0.512232"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.492097"
                                 y3="1.561577"
                                 z3="0.168059"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.510798"
                                 y3="-1.507021"
                                 z3="0.184602"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.75783"
                                 y3="1.605884"
                                 z3="-0.193955"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.733462"
                                 y3="-1.598079"
                                 z3="-0.169932"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.688992"
                                 y3="0.028231"
                                 z3="2.572294"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.140581"
                                 y3="2.134017"
                                 z3="-2.513613"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.165355"
                                 y3="-2.171546"
                                 z3="-2.48192"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.484759"
                                 y3="-0.023242"
                                 z3="-2.188776"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.656173"
                                 y3="0.049967"
                                 z3="1.97919"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.110194"
                                 y3="4.187878"
                                 z3="-0.473532"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.058237"
                                 y3="-4.168348"
                                 z3="-0.38123"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.22102"
                                 y3="-0.008273"
                                 z3="0.640226"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.832238"
                                 y3="-0.004421"
                                 z3="2.937255"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8619,.0357,1.2597;.0682,2.411,-.7566;.0378,-2.4003,-.7172;2.8343,-.0069,-.5122;-1.4921,1.5616,.1681;-1.5108,-1.507,.1846;1.7578,1.6059,-.194;1.7335,-1.5981,-.1699;-.689,.0282,2.5723;-.1406,2.134,-2.5136;-.1654,-2.1715,-2.4819;3.4848,-.0232,-2.1888;-3.6562,.05,1.9792;.1102,4.1879,-.4735;.0582,-4.1683,-.3812;4.221,-.0083,.6402;-3.8322,-.0044,2.9373;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63314970</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01415456</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">0.00410929</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">0.01415456</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00410929</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12211751</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">0.05091705</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.821258"
                                 y3="0.035221"
                                 z3="1.298484"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.07064"
                                 y3="2.43636"
                                 z3="-0.764924"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.040271"
                                 y3="-2.42643"
                                 z3="-0.723642"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.85232"
                                 y3="-0.006948"
                                 z3="-0.542217"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.432174"
                                 y3="1.557113"
                                 z3="0.214114"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.451585"
                                 y3="-1.503417"
                                 z3="0.229981"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.754654"
                                 y3="1.594893"
                                 z3="-0.251974"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.731364"
                                 y3="-1.587775"
                                 z3="-0.228812"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.735471"
                                 y3="0.029214"
                                 z3="2.694411"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.216931"
                                 y3="2.254849"
                                 z3="-2.529095"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.244253"
                                 y3="-2.292286"
                                 z3="-2.492837"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.505238"
                                 y3="-0.022518"
                                 z3="-2.219356"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.659435"
                                 y3="0.052123"
                                 z3="1.877486"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.139408"
                                 y3="4.192521"
                                 z3="-0.376241"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.088166"
                                 y3="-4.171239"
                                 z3="-0.283356"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.229282"
                                 y3="-0.008456"
                                 z3="0.626608"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.892575"
                                 y3="-0.007074"
                                 z3="2.823671"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8213,.0352,1.2985;.0706,2.4364,-.7649;.0403,-2.4264,-.7236;2.8523,-.0069,-.5422;-1.4322,1.5571,.2141;-1.4516,-1.5034,.23;1.7547,1.5949,-.252;1.7314,-1.5878,-.2288;-.7355,.0292,2.6944;-.2169,2.2548,-2.5291;-.2443,-2.2923,-2.4928;3.5052,-.0225,-2.2194;-3.6594,.0521,1.8775;.1394,4.1925,-.3762;.0882,-4.1712,-.2834;4.2293,-.0085,.6266;-3.8926,-.0071,2.8237;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63453023</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00957098</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">0.00354111</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">0.00957098</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00354111</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03060026</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">0.01201792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.816494"
                                 y3="0.033658"
                                 z3="1.296479"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.073435"
                                 y3="2.443724"
                                 z3="-0.753403"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.044081"
                                 y3="-2.434548"
                                 z3="-0.712704"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.848892"
                                 y3="-0.006877"
                                 z3="-0.556639"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.421169"
                                 y3="1.558451"
                                 z3="0.224194"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.440185"
                                 y3="-1.506907"
                                 z3="0.239383"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.753553"
                                 y3="1.593001"
                                 z3="-0.259742"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.731351"
                                 y3="-1.586629"
                                 z3="-0.237331"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.739525"
                                 y3="0.029305"
                                 z3="2.700582"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.222477"
                                 y3="2.281395"
                                 z3="-2.519114"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.249268"
                                 y3="-2.318898"
                                 z3="-2.482636"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.500129"
                                 y3="-0.022407"
                                 z3="-2.234897"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.664362"
                                 y3="0.050109"
                                 z3="1.848562"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.142127"
                                 y3="4.195648"
                                 z3="-0.345641"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.093235"
                                 y3="-4.174933"
                                 z3="-0.255364"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.229141"
                                 y3="-0.00833"
                                 z3="0.606824"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.904803"
                                 y3="0.000387"
                                 z3="2.793747"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8165,.0337,1.2965;.0734,2.4437,-.7534;.0441,-2.4345,-.7127;2.8489,-.0069,-.5566;-1.4212,1.5585,.2242;-1.4402,-1.5069,.2394;1.7536,1.593,-.2597;1.7314,-1.5866,-.2373;-.7395,.0293,2.7006;-.2225,2.2814,-2.5191;-.2493,-2.3189,-2.4826;3.5001,-.0224,-2.2349;-3.6644,.0501,1.8486;.1421,4.1956,-.3456;.0932,-4.1749,-.2554;4.2291,-.0083,.6068;-3.9048,.0004,2.7937;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63494238</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632985</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">0.00256620</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">0.00632985</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00256620</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08317366</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">0.03365602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.819122"
                                 y3="0.030262"
                                 z3="1.290104"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.084079"
                                 y3="2.465524"
                                 z3="-0.721061"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.057056"
                                 y3="-2.457856"
                                 z3="-0.681805"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.849594"
                                 y3="-0.006825"
                                 z3="-0.603151"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.395136"
                                 y3="1.562969"
                                 z3="0.248032"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.41331"
                                 y3="-1.516084"
                                 z3="0.261287"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.758998"
                                 y3="1.586982"
                                 z3="-0.287894"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.739087"
                                 y3="-1.582451"
                                 z3="-0.267314"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.779995"
                                 y3="0.028594"
                                 z3="2.719074"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.235676"
                                 y3="2.357367"
                                 z3="-2.487003"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.261072"
                                 y3="-2.395231"
                                 z3="-2.450055"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.496709"
                                 y3="-0.02214"
                                 z3="-2.283444"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.688457"
                                 y3="0.045659"
                                 z3="1.784644"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.159283"
                                 y3="4.204636"
                                 z3="-0.262467"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.115701"
                                 y3="-4.184775"
                                 z3="-0.17727"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.239059"
                                 y3="-0.008158"
                                 z3="0.544962"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.94914"
                                 y3="0.017677"
                                 z3="2.725662"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8191,.0303,1.2901;.0841,2.4655,-.7211;.0571,-2.4579,-.6818;2.8496,-.0068,-.6032;-1.3951,1.563,.248;-1.4133,-1.5161,.2613;1.759,1.587,-.2879;1.7391,-1.5825,-.2673;-.78,.0286,2.7191;-.2357,2.3574,-2.487;-.2611,-2.3952,-2.4501;3.4967,-.0221,-2.2834;-3.6885,.0457,1.7846;.1593,4.2046,-.2625;.1157,-4.1848,-.1773;4.2391,-.0082,.545;-3.9491,.0177,2.7257;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63569125</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337822</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">0.00122746</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">0.00337822</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122746</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05377070</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">0.02304334</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.821369"
                                 y3="0.028898"
                                 z3="1.291512"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.090692"
                                 y3="2.480557"
                                 z3="-0.704509"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.064634"
                                 y3="-2.47355"
                                 z3="-0.665656"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.854946"
                                 y3="-0.006917"
                                 z3="-0.632964"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.375786"
                                 y3="1.564101"
                                 z3="0.264314"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.39382"
                                 y3="-1.519301"
                                 z3="0.276666"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.76328"
                                 y3="1.582723"
                                 z3="-0.311495"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.744259"
                                 y3="-1.579179"
                                 z3="-0.291872"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.815552"
                                 y3="0.027904"
                                 z3="2.742515"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.25103"
                                 y3="2.411137"
                                 z3="-2.468323"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.275843"
                                 y3="-2.448963"
                                 z3="-2.430705"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.498033"
                                 y3="-0.021782"
                                 z3="-2.315144"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.703017"
                                 y3="0.044228"
                                 z3="1.743311"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.176491"
                                 y3="4.209163"
                                 z3="-0.209042"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.135174"
                                 y3="-4.189309"
                                 z3="-0.125429"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.248403"
                                 y3="-0.008217"
                                 z3="0.509734"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.981834"
                                 y3="0.024657"
                                 z3="2.679388"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8214,.0289,1.2915;.0907,2.4806,-.7045;.0646,-2.4735,-.6657;2.8549,-.0069,-.633;-1.3758,1.5641,.2643;-1.3938,-1.5193,.2767;1.7633,1.5827,-.3115;1.7443,-1.5792,-.2919;-.8156,.0279,2.7425;-.251,2.4111,-2.4683;-.2758,-2.449,-2.4307;3.498,-.0218,-2.3151;-3.703,.0442,1.7433;.1765,4.2092,-.209;.1352,-4.1893,-.1254;4.2484,-.0082,.5097;-3.9818,.0247,2.6794;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63608585</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342847</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">0.00134324</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">0.00342847</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00134324</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12514347</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">0.05434945</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.834202"
                                 y3="0.026089"
                                 z3="1.29446"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.108407"
                                 y3="2.513668"
                                 z3="-0.666726"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.08435"
                                 y3="-2.508165"
                                 z3="-0.629111"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.868815"
                                 y3="-0.007319"
                                 z3="-0.704332"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.340644"
                                 y3="1.569087"
                                 z3="0.297815"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.358457"
                                 y3="-1.5288"
                                 z3="0.30804"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.780161"
                                 y3="1.577882"
                                 z3="-0.362358"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.762754"
                                 y3="-1.576635"
                                 z3="-0.344916"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.91823"
                                 y3="0.025818"
                                 z3="2.801656"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.28512"
                                 y3="2.536281"
                                 z3="-2.420845"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.307758"
                                 y3="-2.573918"
                                 z3="-2.382359"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.493738"
                                 y3="-0.020638"
                                 z3="-2.3941"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.737105"
                                 y3="0.040531"
                                 z3="1.652291"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.228221"
                                 y3="4.214381"
                                 z3="-0.086917"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.191669"
                                 y3="-4.194114"
                                 z3="-0.005707"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.2782"
                                 y3="-0.008662"
                                 z3="0.420129"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.057141"
                                 y3="0.040664"
                                 z3="2.575279"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8342,.0261,1.2945;.1084,2.5137,-.6667;.0843,-2.5082,-.6291;2.8688,-.0073,-.7043;-1.3406,1.5691,.2978;-1.3585,-1.5288,.308;1.7802,1.5779,-.3624;1.7628,-1.5766,-.3449;-.9182,.0258,2.8017;-.2851,2.5363,-2.4208;-.3078,-2.5739,-2.3824;3.4937,-.0206,-2.3941;-3.7371,.0405,1.6523;.2282,4.2144,-.0869;.1917,-4.1941,-.0057;4.2782,-.0087,.4201;-4.0571,.0407,2.5753;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63685993</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00611497</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">0.00181477</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">0.00611497</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181477</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11158825</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">0.04888943</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.849922"
                                 y3="0.023117"
                                 z3="1.290792"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.12622"
                                 y3="2.541946"
                                 z3="-0.628569"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.104421"
                                 y3="-2.538033"
                                 z3="-0.592575"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.875418"
                                 y3="-0.007676"
                                 z3="-0.769803"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.31561"
                                 y3="1.574532"
                                 z3="0.324592"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.332968"
                                 y3="-1.538781"
                                 z3="0.332589"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.795819"
                                 y3="1.577308"
                                 z3="-0.402186"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.780048"
                                 y3="-1.57824"
                                 z3="-0.386701"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.015345"
                                 y3="0.023749"
                                 z3="2.84381"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.307179"
                                 y3="2.647803"
                                 z3="-2.370047"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.326765"
                                 y3="-2.685507"
                                 z3="-2.331583"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.476521"
                                 y3="-0.019426"
                                 z3="-2.468846"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.765499"
                                 y3="0.036244"
                                 z3="1.571945"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.279133"
                                 y3="4.214248"
                                 z3="0.02286"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.247193"
                                 y3="-4.19388"
                                 z3="0.10147"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.303998"
                                 y3="-0.009113"
                                 z3="0.331702"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.117821"
                                 y3="0.057859"
                                 z3="2.48285"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8499,.0231,1.2908;.1262,2.5419,-.6286;.1044,-2.538,-.5926;2.8754,-.0077,-.7698;-1.3156,1.5745,.3246;-1.333,-1.5388,.3326;1.7958,1.5773,-.4022;1.78,-1.5782,-.3867;-1.0153,.0237,2.8438;-.3072,2.6478,-2.37;-.3268,-2.6855,-2.3316;3.4765,-.0194,-2.4688;-3.7655,.0362,1.5719;.2791,4.2142,.0229;.2472,-4.1939,.1015;4.304,-.0091,.3317;-4.1178,.0579,2.4829;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63753646</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00722478</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">0.00225589</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">0.00722478</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225589</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18294435</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">0.08261118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.873095"
                                 y3="0.018076"
                                 z3="1.285498"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.157721"
                                 y3="2.583582"
                                 z3="-0.561063"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.140207"
                                 y3="-2.582146"
                                 z3="-0.528089"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.874211"
                                 y3="-0.008034"
                                 z3="-0.87549"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.282191"
                                 y3="1.583989"
                                 z3="0.369492"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.298292"
                                 y3="-1.555611"
                                 z3="0.373671"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.82148"
                                 y3="1.583866"
                                 z3="-0.457028"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.80898"
                                 y3="-1.588262"
                                 z3="-0.44428"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.177784"
                                 y3="0.021119"
                                 z3="2.906774"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.3331"
                                 y3="2.829892"
                                 z3="-2.273258"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.346642"
                                 y3="-2.868451"
                                 z3="-2.235211"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.416441"
                                 y3="-0.017786"
                                 z3="-2.59538"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.801727"
                                 y3="0.028038"
                                 z3="1.427981"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.369832"
                                 y3="4.200519"
                                 z3="0.203441"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.344796"
                                 y3="-4.180716"
                                 z3="0.27589"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.34785"
                                 y3="-0.009588"
                                 z3="0.166178"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.211027"
                                 y3="0.087664"
                                 z3="2.313173"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8731,.0181,1.2855;.1577,2.5836,-.5611;.1402,-2.5821,-.5281;2.8742,-.008,-.8755;-1.2822,1.584,.3695;-1.2983,-1.5556,.3737;1.8215,1.5839,-.457;1.809,-1.5883,-.4443;-1.1778,.0211,2.9068;-.3331,2.8299,-2.2733;-.3466,-2.8685,-2.2352;3.4164,-.0178,-2.5954;-3.8017,.028,1.428;.3698,4.2005,.2034;.3448,-4.1807,.2759;4.3479,-.0096,.1662;-4.211,.0877,2.3132;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63801405</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00840735</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">0.00271604</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">0.00840735</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00271604</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02538359</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">0.00610183</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.873488"
                                 y3="0.018592"
                                 z3="1.282853"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.157911"
                                 y3="2.579738"
                                 z3="-0.556131"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.140116"
                                 y3="-2.577764"
                                 z3="-0.52331"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.868612"
                                 y3="-0.008076"
                                 z3="-0.869359"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.28326"
                                 y3="1.580676"
                                 z3="0.369395"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.299604"
                                 y3="-1.551459"
                                 z3="0.373826"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.821979"
                                 y3="1.587504"
                                 z3="-0.449479"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.80931"
                                 y3="-1.591796"
                                 z3="-0.436555"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.163337"
                                 y3="0.022556"
                                 z3="2.899086"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.320842"
                                 y3="2.819611"
                                 z3="-2.272569"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.335667"
                                 y3="-2.858353"
                                 z3="-2.234347"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.391058"
                                 y3="-0.017922"
                                 z3="-2.594453"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.801183"
                                 y3="0.02758"
                                 z3="1.424647"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.366904"
                                 y3="4.200337"
                                 z3="0.199884"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.340963"
                                 y3="-4.180326"
                                 z3="0.272168"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.351036"
                                 y3="-0.009656"
                                 z3="0.157655"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.212848"
                                 y3="0.084908"
                                 z3="2.308989"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8735,.0186,1.2829;.1579,2.5797,-.5561;.1401,-2.5778,-.5233;2.8686,-.0081,-.8694;-1.2833,1.5807,.3694;-1.2996,-1.5515,.3738;1.822,1.5875,-.4495;1.8093,-1.5918,-.4366;-1.1633,.0226,2.8991;-.3208,2.8196,-2.2726;-.3357,-2.8584,-2.2343;3.3911,-.0179,-2.5945;-3.8012,.0276,1.4246;.3669,4.2003,.1999;.341,-4.1803,.2722;4.351,-.0097,.1577;-4.2128,.0849,2.309;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63817564</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00452241</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">0.00158736</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">0.00452241</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00158736</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06690022</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">0.02703532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.88343"
                                 y3="0.019567"
                                 z3="1.285891"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.169241"
                                 y3="2.586445"
                                 z3="-0.530604"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.150873"
                                 y3="-2.583355"
                                 z3="-0.498092"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.86536"
                                 y3="-0.008541"
                                 z3="-0.893015"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.270407"
                                 y3="1.575877"
                                 z3="0.385497"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.287456"
                                 y3="-1.545272"
                                 z3="0.389868"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.832388"
                                 y3="1.593964"
                                 z3="-0.460752"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.819292"
                                 y3="-1.598784"
                                 z3="-0.44783"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.200198"
                                 y3="0.024187"
                                 z3="2.91542"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.314115"
                                 y3="2.86356"
                                 z3="-2.240399"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.330489"
                                 y3="-2.901914"
                                 z3="-2.201102"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.332827"
                                 y3="-0.018016"
                                 z3="-2.632707"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.812541"
                                 y3="0.026937"
                                 z3="1.373642"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.397015"
                                 y3="4.191569"
                                 z3="0.250287"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.369406"
                                 y3="-4.169679"
                                 z3="0.322542"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.375605"
                                 y3="-0.010602"
                                 z3="0.090755"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.25571"
                                 y3="0.080209"
                                 z3="2.242901"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.8834,.0196,1.2859;.1692,2.5864,-.5306;.1509,-2.5834,-.4981;2.8654,-.0085,-.893;-1.2704,1.5759,.3855;-1.2875,-1.5453,.3899;1.8324,1.594,-.4608;1.8193,-1.5988,-.4478;-1.2002,.0242,2.9154;-.3141,2.8636,-2.2404;-.3305,-2.9019,-2.2011;3.3328,-.018,-2.6327;-3.8125,.0269,1.3736;.397,4.1916,.2503;.3694,-4.1697,.3225;4.3756,-.0106,.0908;-4.2557,.0802,2.2429;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63842428</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00268399</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">0.00104026</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">0.00268399</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104026</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14329401</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">0.06323779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.90564"
                                 y3="0.019525"
                                 z3="1.287151"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.197264"
                                 y3="2.609146"
                                 z3="-0.477771"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.179081"
                                 y3="-2.605429"
                                 z3="-0.445991"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.861274"
                                 y3="-0.009316"
                                 z3="-0.964889"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.243046"
                                 y3="1.575852"
                                 z3="0.41905"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.26054"
                                 y3="-1.545374"
                                 z3="0.422187"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.854488"
                                 y3="1.602079"
                                 z3="-0.49885"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.841701"
                                 y3="-1.608675"
                                 z3="-0.486556"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.320971"
                                 y3="0.023937"
                                 z3="2.955051"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.320046"
                                 y3="2.987535"
                                 z3="-2.158355"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.33597"
                                 y3="-3.024869"
                                 z3="-2.117403"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.249961"
                                 y3="-0.017798"
                                 z3="-2.723828"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.836216"
                                 y3="0.025034"
                                 z3="1.263756"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.471531"
                                 y3="4.167507"
                                 z3="0.379351"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.44381"
                                 y3="-4.142801"
                                 z3="0.45066"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.41683"
                                 y3="-0.012077"
                                 z3="-0.052539"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.33585"
                                 y3="0.081873"
                                 z3="2.101278"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9056,.0195,1.2872;.1973,2.6091,-.4778;.1791,-2.6054,-.446;2.8613,-.0093,-.9649;-1.243,1.5759,.419;-1.2605,-1.5454,.4222;1.8545,1.6021,-.4989;1.8417,-1.6087,-.4866;-1.321,.0239,2.9551;-.32,2.9875,-2.1584;-.336,-3.0249,-2.1174;3.25,-.0178,-2.7238;-3.8362,.025,1.2638;.4715,4.1675,.3794;.4438,-4.1428,.4507;4.4168,-.0121,-.0525;-4.3358,.0819,2.1013;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63889643</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00360798</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">0.00128214</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">0.00360798</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128214</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04130747</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">0.01645722</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.913139"
                                 y3="0.020036"
                                 z3="1.283993"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.205612"
                                 y3="2.61284"
                                 z3="-0.461414"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.186999"
                                 y3="-2.608576"
                                 z3="-0.429602"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.858402"
                                 y3="-0.009579"
                                 z3="-0.981896"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.233927"
                                 y3="1.573165"
                                 z3="0.426458"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.251767"
                                 y3="-1.542009"
                                 z3="0.429603"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.860013"
                                 y3="1.603885"
                                 z3="-0.507144"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.846955"
                                 y3="-1.610797"
                                 z3="-0.494838"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.347792"
                                 y3="0.024317"
                                 z3="2.958701"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.316377"
                                 y3="3.01437"
                                 z3="-2.135191"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.333106"
                                 y3="-3.050961"
                                 z3="-2.093555"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.219138"
                                 y3="-0.017957"
                                 z3="-2.746542"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.843613"
                                 y3="0.024995"
                                 z3="1.235366"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.488985"
                                 y3="4.159882"
                                 z3="0.413226"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.46055"
                                 y3="-4.134088"
                                 z3="0.484578"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.428056"
                                 y3="-0.012595"
                                 z3="-0.093847"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.35733"
                                 y3="0.079223"
                                 z3="2.064406"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9131,.02,1.284;.2056,2.6128,-.4614;.187,-2.6086,-.4296;2.8584,-.0096,-.9819;-1.2339,1.5732,.4265;-1.2518,-1.542,.4296;1.86,1.6039,-.5071;1.847,-1.6108,-.4948;-1.3478,.0243,2.9587;-.3164,3.0144,-2.1352;-.3331,-3.051,-2.0936;3.2191,-.018,-2.7465;-3.8436,.025,1.2354;.489,4.1599,.4132;.4606,-4.1341,.4846;4.4281,-.0126,-.0938;-4.3573,.0792,2.0644;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63904342</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315841</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">0.00105962</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">0.00315841</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105962</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30010102</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">0.12747292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.950519"
                                 y3="0.020344"
                                 z3="1.271921"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.266115"
                                 y3="2.645814"
                                 z3="-0.352567"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.247126"
                                 y3="-2.639785"
                                 z3="-0.321646"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.824641"
                                 y3="-0.011046"
                                 z3="-1.124061"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.188581"
                                 y3="1.576448"
                                 z3="0.485027"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.20621"
                                 y3="-1.544109"
                                 z3="0.486134"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.901354"
                                 y3="1.624024"
                                 z3="-0.57296"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.889296"
                                 y3="-1.634587"
                                 z3="-0.561718"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.585104"
                                 y3="0.024638"
                                 z3="3.002171"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.306117"
                                 y3="3.252762"
                                 z3="-1.9468"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.323963"
                                 y3="-3.285549"
                                 z3="-1.901017"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.013139"
                                 y3="-0.01827"
                                 z3="-2.915178"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.865234"
                                 y3="0.021065"
                                 z3="1.011178"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.636231"
                                 y3="4.078189"
                                 z3="0.673334"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.606969"
                                 y3="-4.046472"
                                 z3="0.742125"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.475208"
                                 y3="-0.0154"
                                 z3="-0.393948"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.476691"
                                 y3="0.078084"
                                 z3="1.770305"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9505,.0203,1.2719;.2661,2.6458,-.3526;.2471,-2.6398,-.3216;2.8246,-.011,-1.1241;-1.1886,1.5764,.485;-1.2062,-1.5441,.4861;1.9014,1.624,-.573;1.8893,-1.6346,-.5617;-1.5851,.0246,3.0022;-.3061,3.2528,-1.9468;-.324,-3.2855,-1.901;3.0131,-.0183,-2.9152;-3.8652,.0211,1.0112;.6362,4.0782,.6733;.607,-4.0465,.7421;4.4752,-.0154,-.3939;-4.4767,.0781,1.7703;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64022864</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00616305</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">0.00187662</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">0.00616305</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187662</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30106007</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">0.09005635</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.959695"
                                 y3="0.05354"
                                 z3="1.298915"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.262762"
                                 y3="2.657176"
                                 z3="-0.333425"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.279388"
                                 y3="-2.625557"
                                 z3="-0.28448"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.818328"
                                 y3="-0.038074"
                                 z3="-1.168926"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.23386"
                                 y3="1.632576"
                                 z3="0.519498"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.095538"
                                 y3="-1.488816"
                                 z3="0.512673"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.828986"
                                 y3="1.492038"
                                 z3="-0.645294"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.908715"
                                 y3="-1.652943"
                                 z3="-0.553648"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.717895"
                                 y3="0.258422"
                                 z3="3.038597"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.521155"
                                 y3="3.408238"
                                 z3="-1.768147"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.301005"
                                 y3="-3.258086"
                                 z3="-1.865688"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.005336"
                                 y3="-0.059209"
                                 z3="-2.960002"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.84633"
                                 y3="-0.100542"
                                 z3="0.911477"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.937291"
                                 y3="3.972609"
                                 z3="0.693979"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.633139"
                                 y3="-4.037778"
                                 z3="0.773884"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.470378"
                                 y3="-0.028836"
                                 z3="-0.442517"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.511185"
                                 y3="-0.058607"
                                 z3="1.625405"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9597,.0535,1.2989;.2628,2.6572,-.3334;.2794,-2.6256,-.2845;2.8183,-.0381,-1.1689;-1.2339,1.6326,.5195;-1.0955,-1.4888,.5127;1.829,1.492,-.6453;1.9087,-1.6529,-.5536;-1.7179,.2584,3.0386;-.5212,3.4082,-1.7681;-.301,-3.2581,-1.8657;3.0053,-.0592,-2.96;-3.8463,-.1005,.9115;.9373,3.9726,.694;.6331,-4.0378,.7739;4.4704,-.0288,-.4425;-4.5112,-.0586,1.6254;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63300758</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04709321</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">0.01394790</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">0.04709321</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01394790</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30186122</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">0.08711413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.947739"
                                 y3="0.054207"
                                 z3="1.33371"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.214518"
                                 y3="2.736901"
                                 z3="-0.234868"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.298761"
                                 y3="-2.632867"
                                 z3="-0.247888"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.720249"
                                 y3="0.001524"
                                 z3="-1.215765"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.255601"
                                 y3="1.719965"
                                 z3="0.686249"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.024787"
                                 y3="-1.472747"
                                 z3="0.544227"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.711571"
                                 y3="1.483348"
                                 z3="-0.662822"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.879202"
                                 y3="-1.639437"
                                 z3="-0.581313"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.807529"
                                 y3="0.310428"
                                 z3="3.077917"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.219294"
                                 y3="3.253891"
                                 z3="-1.902803"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.304742"
                                 y3="-3.302746"
                                 z3="-1.805081"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.843013"
                                 y3="0.004338"
                                 z3="-3.01267"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.7949"
                                 y3="-0.154591"
                                 z3="0.806191"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.08144"
                                 y3="3.914694"
                                 z3="0.814964"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.68167"
                                 y3="-4.026945"
                                 z3="0.824385"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.394011"
                                 y3="0.018511"
                                 z3="-0.540705"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.512183"
                                 y3="-0.142325"
                                 z3="1.468571"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9477,.0542,1.3337;.2145,2.7369,-.2349;.2988,-2.6329,-.2479;2.7202,.0015,-1.2158;-1.2556,1.72,.6862;-1.0248,-1.4727,.5442;1.7116,1.4833,-.6628;1.8792,-1.6394,-.5813;-1.8075,.3104,3.0779;-.2193,3.2539,-1.9028;-.3047,-3.3027,-1.8051;2.843,.0043,-3.0127;-3.7949,-.1546,.8062;1.0814,3.9147,.815;.6817,-4.0269,.8244;4.394,.0185,-.5407;-4.5122,-.1423,1.4686;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.61956876</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08293659</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">0.02506294</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">0.08293659</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02506294</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10498947</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">0.02797825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.945617"
                                 y3="0.049051"
                                 z3="1.321209"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.234956"
                                 y3="2.714134"
                                 z3="-0.250856"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.296818"
                                 y3="-2.643241"
                                 z3="-0.248287"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.746284"
                                 y3="-0.012154"
                                 z3="-1.21416"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.221633"
                                 y3="1.68724"
                                 z3="0.663638"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.042191"
                                 y3="-1.476634"
                                 z3="0.542993"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.73432"
                                 y3="1.487951"
                                 z3="-0.661516"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.889866"
                                 y3="-1.645868"
                                 z3="-0.58035"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.804086"
                                 y3="0.256803"
                                 z3="3.069865"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.324283"
                                 y3="3.326958"
                                 z3="-1.848312"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.310422"
                                 y3="-3.31888"
                                 z3="-1.804606"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.878641"
                                 y3="-0.019041"
                                 z3="-3.012789"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.798237"
                                 y3="-0.118213"
                                 z3="0.807371"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.033889"
                                 y3="3.953667"
                                 z3="0.785598"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.676796"
                                 y3="-4.031247"
                                 z3="0.838092"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.420381"
                                 y3="0.010142"
                                 z3="-0.533974"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.507823"
                                 y3="-0.094518"
                                 z3="1.478385"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9456,.0491,1.3212;.235,2.7141,-.2509;.2968,-2.6432,-.2483;2.7463,-.0122,-1.2142;-1.2216,1.6872,.6636;-1.0422,-1.4766,.543;1.7343,1.488,-.6615;1.8899,-1.6459,-.5804;-1.8041,.2568,3.0699;-.3243,3.327,-1.8483;-.3104,-3.3189,-1.8046;2.8786,-.019,-3.0128;-3.7982,-.1182,.8074;1.0339,3.9537,.7856;.6768,-4.0312,.8381;4.4204,.0101,-.534;-4.5078,-.0945,1.4784;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63001982</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05559250</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">0.01820428</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">0.05559250</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01820428</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16182094</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">0.04838415</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.934632"
                                 y3="0.03759"
                                 z3="1.278196"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.268877"
                                 y3="2.6706"
                                 z3="-0.255546"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.299466"
                                 y3="-2.656804"
                                 z3="-0.238569"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.773314"
                                 y3="-0.029559"
                                 z3="-1.211213"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.154567"
                                 y3="1.643164"
                                 z3="0.659924"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.08464"
                                 y3="-1.48509"
                                 z3="0.534441"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.763193"
                                 y3="1.519957"
                                 z3="-0.641288"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.930409"
                                 y3="-1.666351"
                                 z3="-0.567557"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.797936"
                                 y3="0.094982"
                                 z3="3.037262"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.421902"
                                 y3="3.354284"
                                 z3="-1.768273"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.302946"
                                 y3="-3.325152"
                                 z3="-1.80157"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.88828"
                                 y3="-0.057273"
                                 z3="-3.013679"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.801217"
                                 y3="-0.017816"
                                 z3="0.805733"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.910235"
                                 y3="4.048169"
                                 z3="0.720547"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.655313"
                                 y3="-4.043619"
                                 z3="0.864599"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.456295"
                                 y3="0.023546"
                                 z3="-0.548825"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.489884"
                                 y3="0.015521"
                                 z3="1.498118"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9346,.0376,1.2782;.2689,2.6706,-.2555;.2995,-2.6568,-.2386;2.7733,-.0296,-1.2112;-1.1546,1.6432,.6599;-1.0846,-1.4851,.5344;1.7632,1.52,-.6413;1.9304,-1.6664,-.5676;-1.7979,.095,3.0373;-.4219,3.3543,-1.7683;-.3029,-3.3252,-1.8016;2.8883,-.0573,-3.0137;-3.8012,-.0178,.8057;.9102,4.0482,.7205;.6553,-4.0436,.8646;4.4563,.0235,-.5488;-4.4899,.0155,1.4981;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63944928</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01212223</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">0.00461937</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">0.01212223</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00461937</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29327703</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">0.10989526</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.960551"
                                 y3="0.028261"
                                 z3="1.328399"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.365121"
                                 y3="2.706638"
                                 z3="-0.223543"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.337078"
                                 y3="-2.584017"
                                 z3="-0.17504"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.764129"
                                 y3="-0.054231"
                                 z3="-1.211753"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.188006"
                                 y3="1.639025"
                                 z3="0.641229"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.00172"
                                 y3="-1.441373"
                                 z3="0.578634"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.902955"
                                 y3="1.635603"
                                 z3="-0.62852"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.92815"
                                 y3="-1.678625"
                                 z3="-0.599741"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.821662"
                                 y3="0.079032"
                                 z3="3.041764"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.252194"
                                 y3="3.535271"
                                 z3="-1.667406"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.536981"
                                 y3="-3.358479"
                                 z3="-1.508293"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.685447"
                                 y3="-0.026654"
                                 z3="-2.916417"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.800585"
                                 y3="-0.18162"
                                 z3="0.674329"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.978713"
                                 y3="4.085456"
                                 z3="0.697931"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.728583"
                                 y3="-3.921344"
                                 z3="0.84722"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.426661"
                                 y3="-0.09538"
                                 z3="-0.783659"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.597478"
                                 y3="-0.241412"
                                 z3="1.257164"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9606,.0283,1.3284;.3651,2.7066,-.2235;.3371,-2.584,-.175;2.7641,-.0542,-1.2118;-1.188,1.639,.6412;-1.0017,-1.4414,.5786;1.903,1.6356,-.6285;1.9282,-1.6786,-.5997;-1.8217,.079,3.0418;-.2522,3.5353,-1.6674;-.537,-3.3585,-1.5083;2.6854,-.0267,-2.9164;-3.8006,-.1816,.6743;.9787,4.0855,.6979;.7286,-3.9213,.8472;4.4267,-.0954,-.7837;-4.5975,-.2414,1.2572;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.60183926</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17411722</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">0.05526987</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">0.17411722</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05526987</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29932242</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">0.12153810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.032311"
                                 y3="0.055437"
                                 z3="1.218554"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.368906"
                                 y3="2.640286"
                                 z3="-0.205488"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.362357"
                                 y3="-2.633043"
                                 z3="-0.1210"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.778812"
                                 y3="-0.047075"
                                 z3="-1.348845"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.135553"
                                 y3="1.58397"
                                 z3="0.535149"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.075681"
                                 y3="-1.476361"
                                 z3="0.565869"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.896597"
                                 y3="1.531992"
                                 z3="-0.712042"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.94951"
                                 y3="-1.669511"
                                 z3="-0.636993"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.963585"
                                 y3="0.123494"
                                 z3="2.99862"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.487115"
                                 y3="3.61519"
                                 z3="-1.450853"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.237658"
                                 y3="-3.512388"
                                 z3="-1.560204"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.728758"
                                 y3="-0.084227"
                                 z3="-3.149368"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.88861"
                                 y3="-0.011045"
                                 z3="0.667151"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.978102"
                                 y3="3.845866"
                                 z3="0.980408"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.821312"
                                 y3="-3.858093"
                                 z3="1.108445"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.511488"
                                 y3="-0.018022"
                                 z3="-0.846336"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.61767"
                                 y3="0.039681"
                                 z3="1.309233"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0323,.0554,1.2186;.3689,2.6403,-.2055;.3624,-2.633,-.121;2.7788,-.0471,-1.3488;-1.1356,1.584,.5351;-1.0757,-1.4764,.5659;1.8966,1.532,-.712;1.9495,-1.6695,-.637;-1.9636,.1235,2.9986;-.4871,3.6152,-1.4509;-.2377,-3.5124,-1.5602;2.7288,-.0842,-3.1494;-3.8886,-.011,.6672;.9781,3.8459,.9804;.8213,-3.8581,1.1084;4.5115,-.018,-.8463;-4.6177,.0397,1.3092;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63609959</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02402949</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">0.01045822</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">0.02402949</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01045822</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27953746</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">0.09566370</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.930348"
                                 y3="0.027707"
                                 z3="1.276179"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.294399"
                                 y3="2.71724"
                                 z3="-0.124042"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.355333"
                                 y3="-2.715434"
                                 z3="-0.122875"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.686805"
                                 y3="-0.016139"
                                 z3="-1.35246"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.042194"
                                 y3="1.622854"
                                 z3="0.814687"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.018659"
                                 y3="-1.473323"
                                 z3="0.605984"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.668672"
                                 y3="1.522606"
                                 z3="-0.688506"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.912148"
                                 y3="-1.667612"
                                 z3="-0.653794"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.035128"
                                 y3="-0.02141"
                                 z3="3.038682"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.342683"
                                 y3="3.479739"
                                 z3="-1.630228"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.317536"
                                 y3="-3.581771"
                                 z3="-1.560903"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.660999"
                                 y3="-0.036021"
                                 z3="-3.166604"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.707869"
                                 y3="0.054248"
                                 z3="0.548805"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.010315"
                                 y3="4.001731"
                                 z3="0.934428"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.823329"
                                 y3="-3.954415"
                                 z3="1.116643"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.423211"
                                 y3="0.068862"
                                 z3="-0.825823"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.483133"
                                 y3="0.097288"
                                 z3="1.14213"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9303,.0277,1.2762;.2944,2.7172,-.124;.3553,-2.7154,-.1229;2.6868,-.0161,-1.3525;-1.0422,1.6229,.8147;-1.0187,-1.4733,.606;1.6687,1.5226,-.6885;1.9121,-1.6676,-.6538;-2.0351,-.0214,3.0387;-.3427,3.4797,-1.6302;-.3175,-3.5818,-1.5609;2.661,-.036,-3.1666;-3.7079,.0542,.5488;1.0103,4.0017,.9344;.8233,-3.9544,1.1166;4.4232,.0689,-.8258;-4.4831,.0973,1.1421;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63817751</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02586009</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">0.00921434</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">0.02586009</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00921434</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15849360</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">0.05946453</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.95138"
                                 y3="0.014861"
                                 z3="1.28573"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.35133"
                                 y3="2.737522"
                                 z3="-0.111076"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.383697"
                                 y3="-2.664579"
                                 z3="-0.096973"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.679582"
                                 y3="-0.035747"
                                 z3="-1.348893"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.083505"
                                 y3="1.638526"
                                 z3="0.807482"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.988743"
                                 y3="-1.470478"
                                 z3="0.614903"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.770127"
                                 y3="1.591885"
                                 z3="-0.677777"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.922099"
                                 y3="-1.682108"
                                 z3="-0.663831"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.042566"
                                 y3="-0.043727"
                                 z3="3.019937"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.252444"
                                 y3="3.587122"
                                 z3="-1.565045"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.423169"
                                 y3="-3.581333"
                                 z3="-1.40241"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.555432"
                                 y3="-0.027298"
                                 z3="-3.095174"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.726959"
                                 y3="-0.053038"
                                 z3="0.491616"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.049634"
                                 y3="4.020726"
                                 z3="0.918406"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.869351"
                                 y3="-3.881375"
                                 z3="1.083605"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.390035"
                                 y3="-0.005626"
                                 z3="-0.947927"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.544858"
                                 y3="-0.019185"
                                 z3="1.039729"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9514,.0149,1.2857;.3513,2.7375,-.1111;.3837,-2.6646,-.097;2.6796,-.0357,-1.3489;-1.0835,1.6385,.8075;-.9887,-1.4705,.6149;1.7701,1.5919,-.6778;1.9221,-1.6821,-.6638;-2.0426,-.0437,3.0199;-.2524,3.5871,-1.565;-.4232,-3.5813,-1.4024;2.5554,-.0273,-3.0952;-3.727,-.053,.4916;1.0496,4.0207,.9184;.8694,-3.8814,1.0836;4.39,-.0056,-.9479;-4.5449,-.0192,1.0397;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.63065370</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08299808</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">0.02771380</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">0.08299808</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02771380</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15123697</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">0.05586280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.964476"
                                 y3="0.033861"
                                 z3="1.249529"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.328968"
                                 y3="2.693179"
                                 z3="-0.148048"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.363737"
                                 y3="-2.677171"
                                 z3="-0.118439"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.70761"
                                 y3="-0.032278"
                                 z3="-1.349257"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.094365"
                                 y3="1.633652"
                                 z3="0.733392"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.055176"
                                 y3="-1.491877"
                                 z3="0.589198"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.78423"
                                 y3="1.550854"
                                 z3="-0.688679"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.943041"
                                 y3="-1.684354"
                                 z3="-0.645212"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.012782"
                                 y3="-0.007822"
                                 z3="3.01767"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.362557"
                                 y3="3.541007"
                                 z3="-1.579341"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.29135"
                                 y3="-3.562982"
                                 z3="-1.541597"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.645041"
                                 y3="-0.055047"
                                 z3="-3.150847"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.774634"
                                 y3="0.02443"
                                 z3="0.578402"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.995239"
                                 y3="3.950319"
                                 z3="0.96063"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.833379"
                                 y3="-3.89946"
                                 z3="1.1188"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.445052"
                                 y3="0.032354"
                                 z3="-0.864867"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.533298"
                                 y3="0.077484"
                                 z3="1.190966"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9645,.0339,1.2495;.329,2.6932,-.148;.3637,-2.6772,-.1184;2.7076,-.0323,-1.3493;-1.0944,1.6337,.7334;-1.0552,-1.4919,.5892;1.7842,1.5509,-.6887;1.943,-1.6844,-.6452;-2.0128,-.0078,3.0177;-.3626,3.541,-1.5793;-.2913,-3.563,-1.5416;2.645,-.055,-3.1508;-3.7746,.0244,.5784;.9952,3.9503,.9606;.8334,-3.8995,1.1188;4.4451,.0324,-.8649;-4.5333,.0775,1.191;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64136694</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00619353</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">0.00195530</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">0.00619353</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00195530</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03264190</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">0.01181797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.968443"
                                 y3="0.036839"
                                 z3="1.250439"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.330271"
                                 y3="2.685409"
                                 z3="-0.159749"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.356499"
                                 y3="-2.670756"
                                 z3="-0.126172"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.721877"
                                 y3="-0.033587"
                                 z3="-1.34536"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.099184"
                                 y3="1.634335"
                                 z3="0.716937"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.065485"
                                 y3="-1.492094"
                                 z3="0.584575"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.801895"
                                 y3="1.551353"
                                 z3="-0.688295"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.940685"
                                 y3="-1.678217"
                                 z3="-0.643598"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.989105"
                                 y3="-0.010824"
                                 z3="3.019316"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.367742"
                                 y3="3.525118"
                                 z3="-1.591807"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.291802"
                                 y3="-3.547461"
                                 z3="-1.557744"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.671874"
                                 y3="-0.057829"
                                 z3="-3.148784"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.787186"
                                 y3="0.03115"
                                 z3="0.60034"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.967328"
                                 y3="3.950976"
                                 z3="0.954681"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.81863"
                                 y3="-3.899487"
                                 z3="1.107827"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.455193"
                                 y3="0.029322"
                                 z3="-0.843914"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.537646"
                                 y3="0.071903"
                                 z3="1.223608"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9684,.0368,1.2504;.3303,2.6854,-.1597;.3565,-2.6708,-.1262;2.7219,-.0336,-1.3454;-1.0992,1.6343,.7169;-1.0655,-1.4921,.5846;1.8019,1.5514,-.6883;1.9407,-1.6782,-.6436;-1.9891,-.0108,3.0193;-.3677,3.5251,-1.5918;-.2918,-3.5475,-1.5577;2.6719,-.0578,-3.1488;-3.7872,.0312,.6003;.9673,3.951,.9547;.8186,-3.8995,1.1078;4.4552,.0293,-.8439;-4.5376,.0719,1.2236;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64154710</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311195</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">0.00137736</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">0.00311195</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00137736</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19576806</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">0.07939159</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.003942"
                                 y3="0.039167"
                                 z3="1.221081"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.37622"
                                 y3="2.680532"
                                 z3="-0.088854"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.392517"
                                 y3="-2.664797"
                                 z3="-0.053129"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.689097"
                                 y3="-0.035188"
                                 z3="-1.431627"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.074108"
                                 y3="1.618487"
                                 z3="0.729095"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.048144"
                                 y3="-1.481519"
                                 z3="0.609899"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.824257"
                                 y3="1.557967"
                                 z3="-0.720294"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.931964"
                                 y3="-1.673896"
                                 z3="-0.690503"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.111419"
                                 y3="-0.02471"
                                 z3="2.986603"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.31902"
                                 y3="3.634242"
                                 z3="-1.447874"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.26105"
                                 y3="-3.669513"
                                 z3="-1.395115"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.52719"
                                 y3="-0.057088"
                                 z3="-3.229448"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.786654"
                                 y3="0.046396"
                                 z3="0.473628"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.020787"
                                 y3="3.849445"
                                 z3="1.120099"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.91987"
                                 y3="-3.785619"
                                 z3="1.254845"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.451562"
                                 y3="0.024492"
                                 z3="-1.039682"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.571468"
                                 y3="0.067754"
                                 z3="1.053576"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0039,.0392,1.2211;.3762,2.6805,-.0889;.3925,-2.6648,-.0531;2.6891,-.0352,-1.4316;-1.0741,1.6185,.7291;-1.0481,-1.4815,.6099;1.8243,1.558,-.7203;1.932,-1.6739,-.6905;-2.1114,-.0247,2.9866;-.319,3.6342,-1.4479;-.2611,-3.6695,-1.3951;2.5272,-.0571,-3.2294;-3.7867,.0464,.4736;1.0208,3.8494,1.1201;.9199,-3.7856,1.2548;4.4516,.0245,-1.0397;-4.5715,.0678,1.0536;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64172484</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415164</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">0.00145629</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">0.00415164</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145629</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12231867</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">0.04915996</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.988716"
                                 y3="0.043191"
                                 z3="1.233259"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.358241"
                                 y3="2.668981"
                                 z3="-0.132658"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.363176"
                                 y3="-2.652932"
                                 z3="-0.098097"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.720132"
                                 y3="-0.035481"
                                 z3="-1.383062"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.101148"
                                 y3="1.639479"
                                 z3="0.710947"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.077332"
                                 y3="-1.488782"
                                 z3="0.589372"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.855928"
                                 y3="1.569898"
                                 z3="-0.697932"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.936594"
                                 y3="-1.670832"
                                 z3="-0.666619"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.02232"
                                 y3="-0.030159"
                                 z3="2.999643"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.320356"
                                 y3="3.549021"
                                 z3="-1.547751"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.280684"
                                 y3="-3.594928"
                                 z3="-1.489182"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.608183"
                                 y3="-0.057486"
                                 z3="-3.184531"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.800556"
                                 y3="0.04997"
                                 z3="0.558941"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.94467"
                                 y3="3.898133"
                                 z3="1.044806"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.849585"
                                 y3="-3.82782"
                                 z3="1.177528"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.469632"
                                 y3="0.020562"
                                 z3="-0.938259"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.55737"
                                 y3="0.045336"
                                 z3="1.175895"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9887,.0432,1.2333;.3582,2.669,-.1327;.3632,-2.6529,-.0981;2.7201,-.0355,-1.3831;-1.1011,1.6395,.7109;-1.0773,-1.4888,.5894;1.8559,1.5699,-.6979;1.9366,-1.6708,-.6666;-2.0223,-.0302,2.9996;-.3204,3.549,-1.5478;-.2807,-3.5949,-1.4892;2.6082,-.0575,-3.1845;-3.8006,.05,.5589;.9447,3.8981,1.0448;.8496,-3.8278,1.1775;4.4696,.0206,-.9383;-4.5574,.0453,1.1759;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64173638</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00363581</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">0.00115287</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">0.00363581</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115287</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06401521</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">0.02502485</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.991372"
                                 y3="0.0396"
                                 z3="1.229475"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.364439"
                                 y3="2.677097"
                                 z3="-0.110261"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.374826"
                                 y3="-2.661199"
                                 z3="-0.078577"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.701789"
                                 y3="-0.033953"
                                 z3="-1.407786"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.089488"
                                 y3="1.632725"
                                 z3="0.727614"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.064383"
                                 y3="-1.488847"
                                 z3="0.600001"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.838649"
                                 y3="1.567775"
                                 z3="-0.707948"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.929446"
                                 y3="-1.670138"
                                 z3="-0.679993"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.068771"
                                 y3="-0.027907"
                                 z3="2.995138"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.309845"
                                 y3="3.591521"
                                 z3="-1.505921"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.277834"
                                 y3="-3.638799"
                                 z3="-1.440867"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.566306"
                                 y3="-0.05421"
                                 z3="-3.206114"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.785535"
                                 y3="0.04705"
                                 z3="0.511949"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.982591"
                                 y3="3.875636"
                                 z3="1.083154"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.886787"
                                 y3="-3.802354"
                                 z3="1.216752"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.456045"
                                 y3="0.021211"
                                 z3="-0.986197"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.555991"
                                 y3="0.050941"
                                 z3="1.11188"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9914,.0396,1.2295;.3644,2.6771,-.1103;.3748,-2.6612,-.0786;2.7018,-.034,-1.4078;-1.0895,1.6327,.7276;-1.0644,-1.4888,.6;1.8386,1.5678,-.7079;1.9294,-1.6701,-.68;-2.0688,-.0279,2.9951;-.3098,3.5915,-1.5059;-.2778,-3.6388,-1.4409;2.5663,-.0542,-3.2061;-3.7855,.0471,.5119;.9826,3.8756,1.0832;.8868,-3.8024,1.2168;4.456,.0212,-.9862;-4.556,.0509,1.1119;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64182740</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00158442</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">0.00055426</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">0.00158442</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055426</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03444076</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">0.01551569</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-1.994444"
                                 y3="0.03764"
                                 z3="1.222987"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.37053"
                                 y3="2.678163"
                                 z3="-0.096192"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.38124"
                                 y3="-2.663512"
                                 z3="-0.065702"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.691171"
                                 y3="-0.032585"
                                 z3="-1.423636"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.085086"
                                 y3="1.629425"
                                 z3="0.733777"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.062845"
                                 y3="-1.492258"
                                 z3="0.604668"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.836373"
                                 y3="1.569583"
                                 z3="-0.712694"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.924826"
                                 y3="-1.667936"
                                 z3="-0.687205"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.09569"
                                 y3="-0.027385"
                                 z3="2.987481"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.299528"
                                 y3="3.61609"
                                 z3="-1.478375"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.271248"
                                 y3="-3.666659"
                                 z3="-1.409573"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.538676"
                                 y3="-0.052004"
                                 z3="-3.220189"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.780068"
                                 y3="0.048046"
                                 z3="0.4851"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.000797"
                                 y3="3.857409"
                                 z3="1.11024"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.909133"
                                 y3="-3.780859"
                                 z3="1.243649"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.449426"
                                 y3="0.020036"
                                 z3="-1.020637"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.555604"
                                 y3="0.052955"
                                 z3="1.078601"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-1.9944,.0376,1.223;.3705,2.6782,-.0962;.3812,-2.6635,-.0657;2.6912,-.0326,-1.4236;-1.0851,1.6294,.7338;-1.0628,-1.4923,.6047;1.8364,1.5696,-.7127;1.9248,-1.6679,-.6872;-2.0957,-.0274,2.9875;-.2995,3.6161,-1.4784;-.2712,-3.6667,-1.4096;2.5387,-.052,-3.2202;-3.7801,.048,.4851;1.0008,3.8574,1.1102;.9091,-3.7809,1.2436;4.4494,.02,-1.0206;-4.5556,.053,1.0786;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64185832</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00162832</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">0.00044395</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">0.00162832</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044395</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18393329</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">0.08052122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.014707"
                                 y3="0.032145"
                                 z3="1.189736"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.406764"
                                 y3="2.675286"
                                 z3="-0.024755"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.414527"
                                 y3="-2.665058"
                                 z3="0.002796"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.638071"
                                 y3="-0.028129"
                                 z3="-1.50337"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.067004"
                                 y3="1.614969"
                                 z3="0.75593"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.055843"
                                 y3="-1.502941"
                                 z3="0.628676"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.836193"
                                 y3="1.578034"
                                 z3="-0.739002"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.902882"
                                 y3="-1.657922"
                                 z3="-0.723151"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.225366"
                                 y3="-0.02525"
                                 z3="2.944643"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.24554"
                                 y3="3.732276"
                                 z3="-1.327415"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.226423"
                                 y3="-3.794973"
                                 z3="-1.24334"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.383964"
                                 y3="-0.043976"
                                 z3="-3.2883"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.754464"
                                 y3="0.05484"
                                 z3="0.348977"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.087662"
                                 y3="3.746054"
                                 z3="1.253057"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.018635"
                                 y3="-3.656552"
                                 z3="1.378469"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.416629"
                                 y3="0.012039"
                                 z3="-1.204571"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.558319"
                                 y3="0.055307"
                                 z3="0.903922"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0147,.0321,1.1897;.4068,2.6753,-.0248;.4145,-2.6651,.0028;2.6381,-.0281,-1.5034;-1.067,1.615,.7559;-1.0558,-1.5029,.6287;1.8362,1.578,-.739;1.9029,-1.6579,-.7232;-2.2254,-.0253,2.9446;-.2455,3.7323,-1.3274;-.2264,-3.795,-1.2433;2.384,-.044,-3.2883;-3.7545,.0548,.349;1.0877,3.7461,1.2531;1.0186,-3.6566,1.3785;4.4166,.012,-1.2046;-4.5583,.0553,.9039;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64188524</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00167069</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">0.00067485</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">0.00167069</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00067485</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15962200</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">0.07102503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.032319"
                                 y3="0.027784"
                                 z3="1.156461"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.440984"
                                 y3="2.666773"
                                 z3="0.037689"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.444633"
                                 y3="-2.660365"
                                 z3="0.064408"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.588211"
                                 y3="-0.024097"
                                 z3="-1.572741"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.053111"
                                 y3="1.602792"
                                 z3="0.771587"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.055525"
                                 y3="-1.515175"
                                 z3="0.648675"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.835711"
                                 y3="1.583352"
                                 z3="-0.762674"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.880366"
                                 y3="-1.645115"
                                 z3="-0.750804"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.333895"
                                 y3="-0.025502"
                                 z3="2.897824"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.195457"
                                 y3="3.823482"
                                 z3="-1.18546"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.172317"
                                 y3="-3.894584"
                                 z3="-1.091975"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.242109"
                                 y3="-0.037709"
                                 z3="-3.342664"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.730106"
                                 y3="0.063078"
                                 z3="0.231388"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.165225"
                                 y3="3.635805"
                                 z3="1.371239"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.10953"
                                 y3="-3.535322"
                                 z3="1.490173"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.379504"
                                 y3="0.00369"
                                 z3="-1.364193"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.555884"
                                 y3="0.057264"
                                 z3="0.753368"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0323,.0278,1.1565;.441,2.6668,.0377;.4446,-2.6604,.0644;2.5882,-.0241,-1.5727;-1.0531,1.6028,.7716;-1.0555,-1.5152,.6487;1.8357,1.5834,-.7627;1.8804,-1.6451,-.7508;-2.3339,-.0255,2.8978;-.1955,3.8235,-1.1855;-.1723,-3.8946,-1.092;2.2421,-.0377,-3.3427;-3.7301,.0631,.2314;1.1652,3.6358,1.3712;1.1095,-3.5353,1.4902;4.3795,.0037,-1.3642;-4.5559,.0573,.7534;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64182148</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00278220</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">0.00089113</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">0.00278220</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089113</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09277660</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">0.04123991</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.022984"
                                 y3="0.029894"
                                 z3="1.172161"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.423913"
                                 y3="2.670223"
                                 z3="0.00095"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.425393"
                                 y3="-2.661873"
                                 z3="0.031401"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.619806"
                                 y3="-0.024148"
                                 z3="-1.534742"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.062979"
                                 y3="1.610428"
                                 z3="0.755676"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.066912"
                                 y3="-1.51731"
                                 z3="0.636461"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.842968"
                                 y3="1.581659"
                                 z3="-0.748533"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.888783"
                                 y3="-1.643893"
                                 z3="-0.732212"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.263633"
                                 y3="-0.026069"
                                 z3="2.922758"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.224841"
                                 y3="3.770386"
                                 z3="-1.266715"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.196453"
                                 y3="-3.837398"
                                 z3="-1.181428"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.323486"
                                 y3="-0.038794"
                                 z3="-3.314188"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.749392"
                                 y3="0.062102"
                                 z3="0.300971"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.120975"
                                 y3="3.697557"
                                 z3="1.304782"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.055038"
                                 y3="-3.603389"
                                 z3="1.430638"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.404362"
                                 y3="0.004035"
                                 z3="-1.271823"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.559871"
                                 y3="0.05274"
                                 z3="0.846144"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.023,.0299,1.1722;.4239,2.6702,.0009;.4254,-2.6619,.0314;2.6198,-.0241,-1.5347;-1.063,1.6104,.7557;-1.0669,-1.5173,.6365;1.843,1.5817,-.7485;1.8888,-1.6439,-.7322;-2.2636,-.0261,2.9228;-.2248,3.7704,-1.2667;-.1965,-3.8374,-1.1814;2.3235,-.0388,-3.3142;-3.7494,.0621,.301;1.121,3.6976,1.3048;1.055,-3.6034,1.4306;4.4044,.004,-1.2718;-4.5599,.0527,.8461;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64191986</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00136622</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">0.00045617</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">0.00136622</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045617</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04062163</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">0.01896714</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.017676"
                                 y3="0.029849"
                                 z3="1.17953"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.416899"
                                 y3="2.672546"
                                 z3="-0.015567"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.41629"
                                 y3="-2.662699"
                                 z3="0.01815"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.63396"
                                 y3="-0.023123"
                                 z3="-1.515669"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.065457"
                                 y3="1.611791"
                                 z3="0.74752"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.07577"
                                 y3="-1.521864"
                                 z3="0.631674"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.845718"
                                 y3="1.581319"
                                 z3="-0.740386"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.889893"
                                 y3="-1.640351"
                                 z3="-0.721262"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.229426"
                                 y3="-0.028332"
                                 z3="2.933761"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.239353"
                                 y3="3.743873"
                                 z3="-1.30385"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.205705"
                                 y3="-3.808585"
                                 z3="-1.22205"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.356783"
                                 y3="-0.037813"
                                 z3="-3.298368"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.755712"
                                 y3="0.06328"
                                 z3="0.33175"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.102029"
                                 y3="3.728702"
                                 z3="1.271551"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.029896"
                                 y3="-3.636498"
                                 z3="1.402349"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.415802"
                                 y3="0.002641"
                                 z3="-1.231995"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.56051"
                                 y3="0.051414"
                                 z3="0.885162"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0177,.0298,1.1795;.4169,2.6725,-.0156;.4163,-2.6627,.0181;2.634,-.0231,-1.5157;-1.0655,1.6118,.7475;-1.0758,-1.5219,.6317;1.8457,1.5813,-.7404;1.8899,-1.6404,-.7213;-2.2294,-.0283,2.9338;-.2394,3.7439,-1.3038;-.2057,-3.8086,-1.2221;2.3568,-.0378,-3.2984;-3.7557,.0633,.3317;1.102,3.7287,1.2716;1.0299,-3.6365,1.4023;4.4158,.0026,-1.232;-4.5605,.0514,.8852;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64194497</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073872</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">0.00028067</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">0.00073872</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028067</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02531238</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">0.00954248</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.019393"
                                 y3="0.028867"
                                 z3="1.176032"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.42238"
                                 y3="2.673105"
                                 z3="-0.006793"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.420277"
                                 y3="-2.662083"
                                 z3="0.027701"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.627883"
                                 y3="-0.022243"
                                 z3="-1.522469"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.062161"
                                 y3="1.609437"
                                 z3="0.748918"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.077275"
                                 y3="-1.525002"
                                 z3="0.634774"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.846489"
                                 y3="1.582758"
                                 z3="-0.742247"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.886812"
                                 y3="-1.638213"
                                 z3="-0.723112"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.242899"
                                 y3="-0.029502"
                                 z3="2.928851"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.233044"
                                 y3="3.754319"
                                 z3="-1.287202"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.197685"
                                 y3="-3.819183"
                                 z3="-1.203873"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.331471"
                                 y3="-0.036382"
                                 z3="-3.301956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.751162"
                                 y3="0.064893"
                                 z3="0.315982"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.113077"
                                 y3="3.71806"
                                 z3="1.286596"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.041558"
                                 y3="-3.623719"
                                 z3="1.417029"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.412869"
                                 y3="0.00033"
                                 z3="-1.25692"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.561536"
                                 y3="0.050707"
                                 z3="0.860988"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0194,.0289,1.176;.4224,2.6731,-.0068;.4203,-2.6621,.0277;2.6279,-.0222,-1.5225;-1.0622,1.6094,.7489;-1.0773,-1.525,.6348;1.8465,1.5828,-.7422;1.8868,-1.6382,-.7231;-2.2429,-.0295,2.9289;-.233,3.7543,-1.2872;-.1977,-3.8192,-1.2039;2.3315,-.0364,-3.302;-3.7512,.0649,.316;1.1131,3.7181,1.2866;1.0416,-3.6237,1.417;4.4129,.0003,-1.2569;-4.5615,.0507,.861;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64193268</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056966</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">0.00023248</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">0.00056966</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023248</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06711077</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">0.02813949</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.024815"
                                 y3="0.026031"
                                 z3="1.16431"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.436972"
                                 y3="2.672069"
                                 z3="0.018265"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.43203"
                                 y3="-2.660707"
                                 z3="0.053073"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.608419"
                                 y3="-0.020476"
                                 z3="-1.547568"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.053573"
                                 y3="1.602626"
                                 z3="0.754284"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.078711"
                                 y3="-1.532313"
                                 z3="0.643192"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.847164"
                                 y3="1.586002"
                                 z3="-0.750287"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.877016"
                                 y3="-1.632644"
                                 z3="-0.732209"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.286083"
                                 y3="-0.030951"
                                 z3="2.912011"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.213587"
                                 y3="3.78899"
                                 z3="-1.233676"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.175917"
                                 y3="-3.856697"
                                 z3="-1.145941"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.268682"
                                 y3="-0.033375"
                                 z3="-3.319147"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.738438"
                                 y3="0.06891"
                                 z3="0.26952"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.142286"
                                 y3="3.679728"
                                 z3="1.333215"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.077493"
                                 y3="-3.578739"
                                 z3="1.46077"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.399287"
                                 y3="-0.004376"
                                 z3="-1.324031"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.560565"
                                 y3="0.05207"
                                 z3="0.796519"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0248,.026,1.1643;.437,2.6721,.0183;.432,-2.6607,.0531;2.6084,-.0205,-1.5476;-1.0536,1.6026,.7543;-1.0787,-1.5323,.6432;1.8472,1.586,-.7503;1.877,-1.6326,-.7322;-2.2861,-.031,2.912;-.2136,3.789,-1.2337;-.1759,-3.8567,-1.1459;2.2687,-.0334,-3.3191;-3.7384,.0689,.2695;1.1423,3.6797,1.3332;1.0775,-3.5787,1.4608;4.3993,-.0044,-1.324;-4.5606,.0521,.7965;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64188707</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052463</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">0.00017807</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">0.00052463</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017807</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05648257</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">0.02389089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.028875"
                                 y3="0.023572"
                                 z3="1.154613"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.448905"
                                 y3="2.670939"
                                 z3="0.039803"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.442379"
                                 y3="-2.659447"
                                 z3="0.074542"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.590208"
                                 y3="-0.019325"
                                 z3="-1.568334"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.046002"
                                 y3="1.596621"
                                 z3="0.759605"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.078706"
                                 y3="-1.537877"
                                 z3="0.650451"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.84625"
                                 y3="1.588488"
                                 z3="-0.756881"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.869433"
                                 y3="-1.629328"
                                 z3="-0.739543"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.322725"
                                 y3="-0.031234"
                                 z3="2.89729"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.19756"
                                 y3="3.817425"
                                 z3="-1.187293"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.157179"
                                 y3="-3.887021"
                                 z3="-1.096672"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.214902"
                                 y3="-0.031401"
                                 z3="-3.332683"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.725722"
                                 y3="0.071111"
                                 z3="0.229393"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.167289"
                                 y3="3.646898"
                                 z3="1.371518"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.107611"
                                 y3="-3.540799"
                                 z3="1.496493"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.38522"
                                 y3="-0.0074"
                                 z3="-1.380514"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.557769"
                                 y3="0.054929"
                                 z3="0.740512"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0289,.0236,1.1546;.4489,2.6709,.0398;.4424,-2.6594,.0745;2.5902,-.0193,-1.5683;-1.046,1.5966,.7596;-1.0787,-1.5379,.6505;1.8462,1.5885,-.7569;1.8694,-1.6293,-.7395;-2.3227,-.0312,2.8973;-.1976,3.8174,-1.1873;-.1572,-3.887,-1.0967;2.2149,-.0314,-3.3327;-3.7257,.0711,.2294;1.1673,3.6469,1.3715;1.1076,-3.5408,1.4965;4.3852,-.0074,-1.3805;-4.5578,.0549,.7405;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64183266</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050639</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">0.00017080</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">0.00050639</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017080</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01847356</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">0.00762310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.027174"
                                 y3="0.023262"
                                 z3="1.156623"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.445753"
                                 y3="2.671783"
                                 z3="0.033091"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.439098"
                                 y3="-2.660512"
                                 z3="0.0686"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.595477"
                                 y3="-0.019193"
                                 z3="-1.561654"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.046879"
                                 y3="1.596741"
                                 z3="0.756246"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.0809"
                                 y3="-1.539103"
                                 z3="0.647781"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.847884"
                                 y3="1.588757"
                                 z3="-0.754081"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.870802"
                                 y3="-1.629194"
                                 z3="-0.736229"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.310125"
                                 y3="-0.031122"
                                 z3="2.901088"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.202961"
                                 y3="3.808041"
                                 z3="-1.202291"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.161451"
                                 y3="-3.877805"
                                 z3="-1.11272"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.230944"
                                 y3="-0.031553"
                                 z3="-3.328279"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.729947"
                                 y3="0.070927"
                                 z3="0.242506"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.1580"
                                 y3="3.658782"
                                 z3="1.359973"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.098564"
                                 y3="-3.553758"
                                 z3="1.485811"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.3893"
                                 y3="-0.006918"
                                 z3="-1.36315"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.558725"
                                 y3="0.057015"
                                 z3="0.758985"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0272,.0233,1.1566;.4458,2.6718,.0331;.4391,-2.6605,.0686;2.5955,-.0192,-1.5617;-1.0469,1.5967,.7562;-1.0809,-1.5391,.6478;1.8479,1.5888,-.7541;1.8708,-1.6292,-.7362;-2.3101,-.0311,2.9011;-.203,3.808,-1.2023;-.1615,-3.8778,-1.1127;2.2309,-.0316,-3.3283;-3.7299,.0709,.2425;1.158,3.6588,1.36;1.0986,-3.5538,1.4858;4.3893,-.0069,-1.3632;-4.5587,.057,.759;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64184875</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053735</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">0.00015897</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">0.00053735</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015897</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01031292</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">0.00450056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="-2.025169"
                                 y3="0.02105"
                                 z3="1.156653"/>
                           <atom elementType="Ta"
                                 id="a2"
                                 x3="0.444758"
                                 y3="2.672763"
                                 z3="0.029283"/>
                           <atom elementType="Ta"
                                 id="a3"
                                 x3="0.436809"
                                 y3="-2.662185"
                                 z3="0.066342"/>
                           <atom elementType="Ta"
                                 id="a4"
                                 x3="2.597098"
                                 y3="-0.018196"
                                 z3="-1.557991"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.044951"
                                 y3="1.593571"
                                 z3="0.751443"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.086388"
                                 y3="-1.545368"
                                 z3="0.645693"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.851862"
                                 y3="1.591402"
                                 z3="-0.75141"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.869024"
                                 y3="-1.626821"
                                 z3="-0.732865"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.301239"
                                 y3="-0.030885"
                                 z3="2.902251"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.206049"
                                 y3="3.802772"
                                 z3="-1.210763"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.160564"
                                 y3="-3.874749"
                                 z3="-1.121405"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.237319"
                                 y3="-0.030445"
                                 z3="-3.325639"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.731303"
                                 y3="0.071881"
                                 z3="0.249548"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.149785"
                                 y3="3.665924"
                                 z3="1.355389"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.094529"
                                 y3="-3.560335"
                                 z3="1.481256"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.390271"
                                 y3="-0.007764"
                                 z3="-1.354784"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.55813"
                                 y3="0.063538"
                                 z3="0.769298"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="HO12Ta4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">915.7844000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0252,.021,1.1567;.4448,2.6728,.0293;.4368,-2.6622,.0663;2.5971,-.0182,-1.558;-1.045,1.5936,.7514;-1.0864,-1.5454,.6457;1.8519,1.5914,-.7514;1.869,-1.6268,-.7329;-2.3012,-.0309,2.9023;-.206,3.8028,-1.2108;-.1606,-3.8747,-1.1214;2.2373,-.0304,-3.3256;-3.7313,.0719,.2495;1.1498,3.6659,1.3554;1.0945,-3.5603,1.4813;4.3903,-.0078,-1.3548;-4.5581,.0635,.7693;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.64185413</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057042</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">0.00016407</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">0.00057042</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016407</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00840009</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">0.00338839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Ta Ta Ta Ta O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="17">180.94799600 180.94799600 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">14020.5209 14232.0777 26103.2915</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">46.323</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">36.897</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">63.993</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">147.213</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">37.443</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">39.221</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">56.005</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">61.966</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">7560.13</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">765.25</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">8416.17</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.194842</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">Ta Ta Ta Ta O O O O O O O O O O O O H</array>
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0.216 0.276 -0.157 0.224 -0.338 0.043 -0.003 0.004 0.010 0.016 0.004 -0.007 -0.004 0.040 0.015 0.015 -0.007 0.014 -0.008 -0.006 -0.012 -0.003 0.014 -0.018 -0.031 0.002 -0.063 0.084 0.026 -0.242 0.301 0.179 -0.198 -0.245 0.151 0.078 0.016 -0.496 0.083 -0.155 0.167 0.042 0.094 0.091 -0.071 -0.002 -0.366 0.057 -0.001 0.023 -0.094 -0.134 -0.171 -0.050 0.068 -0.102 0.361 0.003 0.036 0.062 -0.004 0.019 0.009 -0.002 0.036 0.004 -0.005 -0.002 0.004 0.005 -0.003 -0.001 0.000 0.000 -0.276 -0.320 0.118 -0.279 0.328 0.122 0.123 -0.151 -0.090 0.124 0.148 -0.092 0.087 0.018 -0.575 -0.068 0.119 -0.129 -0.063 -0.130 -0.126 0.020 0.001 0.097 0.088 -0.003 0.045 0.070 0.102 0.135 0.067 -0.095 0.148 -0.095 -0.001 -0.010 0.068 -0.002 -0.010 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.054 0.000 -0.032 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.853 -0.008 0.518</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="45"
                            units="nonsi:cm-1">-35.734481 -33.233404 -12.886668 3.858830 12.362332 26.452961 48.163532 125.039909 125.338025 133.182828 141.294313 144.213589 145.611552 150.292277 153.120715 164.678919 175.287450 198.876007 209.395402 214.004123 236.327984 250.652140 256.370458 267.774194 271.330602 283.111800 285.885255 315.014277 330.937949 337.728614 355.471793 591.478629 666.421017 706.563003 750.345146 751.878157 783.380463 789.934441 790.359094 795.981450 874.786421 897.030582 900.943790 925.939094 3687.280890</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="45"
                            units="nonsi2:1e-40.esu2.cm2">215.445282 149.373299 0.000000 0.000000 0.000000 86.209357 61.263792 129.473257 40.035566 169.761846 181.771521 408.312147 310.965556 215.659520 153.440414 319.485476 15.572736 512.029476 869.996612 1231.533714 1606.674451 394.616461 144.279897 218.410610 166.482875 1860.159575 618.064399 617.727698 480.209025 943.414250 198.679118 3964.358363 326.269511 312.231434 17150.921607 11655.971600 2330.017009 2788.207128 2961.543624 5171.679191 155.708698 182.019558 295.527331 331.957348 313.857209</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="45"
                            units="nonsi2:km.mole-1">-1.929757 -1.244302 0.000000 0.000000 0.000000 0.571619 0.739606 4.057951 1.257786 5.667172 6.437668 14.759667 11.349747 8.124252 5.889139 13.187644 0.684217 25.524393 45.662825 66.061209 95.174611 24.792749 9.271540 14.659546 11.322607 132.003742 44.289783 48.775910 39.834095 79.863504 17.702534 587.746477 54.500846 55.297512 3225.719572 2196.716536 457.519805 552.070006 586.706175 1031.840557 34.142316 40.926384 66.738035 77.044702 290.079074</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="3"
                               units="nonsi:cm-1">-35.734 -33.233 -12.887</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="3"
                               units="nonsi:cm-1">16.426 5.487 -14.408</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="3"
                               units="nonsi:hartree">0.037 0.027 -0.003</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="3"
                               units="nonsi:hartree">0.024 -0.024 0.029</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="3"
                               units="nonsi:hartree">0.006 0.005 -0.006</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="3"
                               units="nonsi2:km.mol-1">1.928 1.254 0.863</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="3"
                               units="nonsi:hartree">0.00019763 0.00002359 -0.00015662</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="3"
                               units="nonsi:hartree">19.354600 20.710114 19.937791</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">14020.5209 14232.0777 26103.2915</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">46.323</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">36.897</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">63.993</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">147.213</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">37.443</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">39.221</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">56.005</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">61.966</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="-2.025169"
                        y3="0.02105"
                        z3="1.156653"/>
                  <atom elementType="Ta"
                        id="a2"
                        x3="0.444758"
                        y3="2.672763"
                        z3="0.029283"/>
                  <atom elementType="Ta"
                        id="a3"
                        x3="0.436809"
                        y3="-2.662185"
                        z3="0.066342"/>
                  <atom elementType="Ta"
                        id="a4"
                        x3="2.597098"
                        y3="-0.018196"
                        z3="-1.557991"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.044951"
                        y3="1.593571"
                        z3="0.751443"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.086388"
                        y3="-1.545368"
                        z3="0.645693"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.851862"
                        y3="1.591402"
                        z3="-0.75141"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.869024"
                        y3="-1.626821"
                        z3="-0.732865"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.301239"
                        y3="-0.030885"
                        z3="2.902251"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.206049"
                        y3="3.802772"
                        z3="-1.210763"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.160564"
                        y3="-3.874749"
                        z3="-1.121405"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.237319"
                        y3="-0.030445"
                        z3="-3.325639"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-3.731303"
                        y3="0.071881"
                        z3="0.249548"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.149785"
                        y3="3.665924"
                        z3="1.355389"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.094529"
                        y3="-3.560335"
                        z3="1.481256"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.390271"
                        y3="-0.007764"
                        z3="-1.354784"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.55813"
                        y3="0.063538"
                        z3="0.769298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
               </bondArray>
               <formula concise="HO12Ta4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">915.7844000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.11O.4Ta/h1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;+1/p-1/rHO12Ta4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;5;6;7;8;9;10;11;12;14;15;16;2;3;4;1/rA:17nTaTaTaTaOOOOO1O1O1O1OO1O1O1H/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;s13;/rC:-2.0252,.021,1.1567;.4448,2.6728,.0293;.4368,-2.6622,.0663;2.5971,-.0182,-1.558;-1.045,1.5936,.7514;-1.0864,-1.5454,.6457;1.8519,1.5914,-.7514;1.869,-1.6268,-.7329;-2.3012,-.0309,2.9023;-.206,3.8028,-1.2108;-.1606,-3.8747,-1.1214;2.2373,-.0304,-3.3256;-3.7313,.0719,.2495;1.1498,3.6659,1.3554;1.0945,-3.5603,1.4813;4.3903,-.0078,-1.3548;-4.5581,.0635,.7693;/R:/0/N:13,9,10,14,11,15,12,16,5,6,7,8,1,2,3,4/E:(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,13.4,14.4,15.4,16.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.578 -6.492 -6.337 -6.328 -6.256 -6.141 -6.025 -5.584 -5.578 -5.488 -1.248 -1.139 -1.055 -0.803 -0.692 -0.282 -0.120 -0.081 0.012 0.060</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">0.00000000017887</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00011166796361</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00013361310047</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Ta Ta Ta Ta O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">2.3340 2.1184 2.1184 2.0975 -1.0819 -1.0822 -1.0977 -1.0980 -0.9067 -0.9774 -0.9762 -0.9926 -0.8321 -0.9788 -0.9797 -0.9861 0.3211</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="17">2.0879 2.1055 2.1056 2.1079 1.9256 1.9255 1.9229 1.9232 1.9540 1.9428 1.9430 1.9408 1.8786 1.9425 1.9425 1.9417 0.5789</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="17">6.0765 6.1362 6.1356 6.1467 5.1321 5.1325 5.1508 5.1506 4.9219 5.0079 5.0064 5.0256 4.9246 5.0095 5.0106 5.0182 0.1000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="17">2.4708 2.6101 2.6106 2.6179 0.0242 0.0241 0.0240 0.0243 0.0308 0.0268 0.0268 0.0262 0.0289 0.0267 0.0267 0.0262 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="17">14.0307 14.0298 14.0298 14.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="17">Ta Ta Ta Ta O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="17">2.320126 2.236117 2.235710 2.225157 -1.048563 -1.048856 -1.079653 -1.079150 -0.949972 -1.045625 -1.045025 -1.062383 -0.610947 -1.048619 -1.048624 -1.060902 0.111209</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="17">1.860161 1.819791 1.819753 1.809516 -0.782097 -0.779141 -0.818905 -0.822914 -0.865687 -0.964513 -0.965123 -0.980634 -0.811589 -0.973429 -0.971894 -0.987049 0.413755</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="17">2.175599 1.951303 1.951598 1.916574 -0.950553 -0.949790 -0.941696 -0.939542 -0.921138 -0.975678 -0.975260 -0.985332 -0.842469 -0.972097 -0.973151 -0.974232 0.405863</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-19.58041952 0.07020353 6.37310517</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">20.59160573</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.99698380 -0.36140789 33.67329722 -53.88745384 1.42608645 24.89047004</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-100.4362</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">134.3873</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-37.8543</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-134.6382</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-14.9813</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-153.5227</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr30-2021 16:39:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr30-2021 16:39:06  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
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