<?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">Sep07-2020 22:39:41</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="W" id="a1" x3="0.5989" y3="5.1766" z3="3.0661"/>
                  <atom elementType="W"
                        id="a2"
                        x3="-0.8883"
                        y3="2.3926"
                        z3="7.5594"/>
                  <atom elementType="W"
                        id="a3"
                        x3="-1.0675"
                        y3="2.5395"
                        z3="3.8803"/>
                  <atom elementType="W" id="a4" x3="1.1036" y3="5.2062" z3="6.2520"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.3824"
                        y3="0.9902"
                        z3="3.5160"/>
                  <atom elementType="O" id="a6" x3="0.6700" y3="6.6750" z3="7.0611"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.3112"
                        y3="3.6061"
                        z3="2.4212"/>
                  <atom elementType="O" id="a8" x3="0.0283" y3="3.9627" z3="7.5063"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.0978"
                        y3="4.2302"
                        z3="4.7682"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.9932"
                        y3="5.1594"
                        z3="1.7763"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.2350"
                        y3="2.5444"
                        z3="8.6216"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.4432"
                        y3="6.4572"
                        z3="2.5977"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.1686"
                        y3="0.9721"
                        z3="8.2369"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.4715"
                        y3="2.1015"
                        z3="5.8635"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.6202"
                        y3="5.9390"
                        z3="4.5065"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.7228"
                        y3="2.4857"
                        z3="3.3722"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.6610"
                        y3="4.7449"
                        z3="6.8553"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9895"
                        y3="0.7724"
                        z3="7.7314"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6863"
                        y3="4.4660"
                        z3="1.8647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="H2O13W4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">943.3522000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5989,5.1766,3.0661;-.8883,2.3926,7.5594;-1.0675,2.5395,3.8803;1.1036,5.2062,6.252;-.3824,.9902,3.516;.67,6.675,7.0611;-.3112,3.6061,2.4212;.0283,3.9627,7.5063;-.0978,4.2302,4.7682;1.9932,5.1594,1.7763;-2.235,2.5444,8.6216;-.4432,6.4572,2.5977;.1686,.9721,8.2369;-1.4715,2.1015,5.8635;1.6202,5.939,4.5065;-2.7228,2.4857,3.3722;2.661,4.7449,6.8553;.9895,.7724,7.7314;2.6863,4.466,1.8647;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2656" startLine="2654">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2660" startLine="2658">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2669" startLine="2662">
                     <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="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.W</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep07-2020 22:39:39</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">Tungsten</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">Sep07-2020 22:39:37</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">Sep07-2020 22:39:37</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">-5.53982618</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01812712</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">0.00704309</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">0.01812712</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00704309</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02435032</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">0.01013797</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="W"
                                 id="a1"
                                 x3="0.59666"
                                 y3="5.170072"
                                 z3="3.071739"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.879993"
                                 y3="2.400958"
                                 z3="7.550587"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-1.060427"
                                 y3="2.535645"
                                 z3="3.887694"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.105155"
                                 y3="5.197488"
                                 z3="6.250373"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.375636"
                                 y3="0.993475"
                                 z3="3.514973"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.673756"
                                 y3="6.66316"
                                 z3="7.056964"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.309058"
                                 y3="3.603414"
                                 z3="2.43511"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.039966"
                                 y3="3.958452"
                                 z3="7.49481"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.093932"
                                 y3="4.223458"
                                 z3="4.771296"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.973306"
                                 y3="5.171166"
                                 z3="1.784208"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.229963"
                                 y3="2.567065"
                                 z3="8.59721"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.443512"
                                 y3="6.446093"
                                 z3="2.60497"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.148045"
                                 y3="0.982584"
                                 z3="8.236941"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.455015"
                                 y3="2.106223"
                                 z3="5.860715"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.611323"
                                 y3="5.928886"
                                 z3="4.508759"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.710335"
                                 y3="2.481987"
                                 z3="3.376963"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.662621"
                                 y3="4.74375"
                                 z3="6.845731"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.970468"
                                 y3="0.759188"
                                 z3="7.74568"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.676274"
                                 y3="4.488759"
                                 z3="1.861981"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5967,5.1701,3.0717;-.88,2.401,7.5506;-1.0604,2.5356,3.8877;1.1052,5.1975,6.2504;-.3756,.9935,3.515;.6738,6.6632,7.057;-.3091,3.6034,2.4351;.04,3.9585,7.4948;-.0939,4.2235,4.7713;1.9733,5.1712,1.7842;-2.23,2.5671,8.5972;-.4435,6.4461,2.605;.148,.9826,8.2369;-1.455,2.1062,5.8607;1.6113,5.9289,4.5088;-2.7103,2.482,3.377;2.6626,4.7438,6.8457;.9705,.7592,7.7457;2.6763,4.4888,1.862;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54150987</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01246656</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">0.00505310</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">0.01246656</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00505310</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04518097</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">0.01512685</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="W"
                                 id="a1"
                                 x3="0.592807"
                                 y3="5.163678"
                                 z3="3.078019"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.872752"
                                 y3="2.406266"
                                 z3="7.545097"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-1.050073"
                                 y3="2.530947"
                                 z3="3.894767"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.109076"
                                 y3="5.18686"
                                 z3="6.246338"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.362349"
                                 y3="0.992627"
                                 z3="3.50708"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.678427"
                                 y3="6.654172"
                                 z3="7.052969"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.306208"
                                 y3="3.600855"
                                 z3="2.44846"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.058843"
                                 y3="3.953446"
                                 z3="7.478254"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.087605"
                                 y3="4.213783"
                                 z3="4.77523"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.948854"
                                 y3="5.191579"
                                 z3="1.786484"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.23599"
                                 y3="2.599703"
                                 z3="8.571982"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.452836"
                                 y3="6.438943"
                                 z3="2.61499"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.117476"
                                 y3="0.987395"
                                 z3="8.251843"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.431756"
                                 y3="2.108423"
                                 z3="5.85254"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.602895"
                                 y3="5.919018"
                                 z3="4.509722"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.700016"
                                 y3="2.479323"
                                 z3="3.379927"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.673912"
                                 y3="4.740834"
                                 z3="6.83149"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.945834"
                                 y3="0.72621"
                                 z3="7.790861"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.671161"
                                 y3="4.527763"
                                 z3="1.840649"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5928,5.1637,3.078;-.8728,2.4063,7.5451;-1.0501,2.5309,3.8948;1.1091,5.1869,6.2463;-.3623,.9926,3.5071;.6784,6.6542,7.053;-.3062,3.6009,2.4485;.0588,3.9534,7.4783;-.0876,4.2138,4.7752;1.9489,5.1916,1.7865;-2.236,2.5997,8.572;-.4528,6.4389,2.615;.1175,.9874,8.2518;-1.4318,2.1084,5.8525;1.6029,5.919,4.5097;-2.7,2.4793,3.3799;2.6739,4.7408,6.8315;.9458,.7262,7.7909;2.6712,4.5278,1.8406;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54258745</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00903465</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">0.00274909</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">0.00903465</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00274909</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03903534</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">0.01101207</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="W"
                                 id="a1"
                                 x3="0.588858"
                                 y3="5.163664"
                                 z3="3.079562"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.872582"
                                 y3="2.406636"
                                 z3="7.546765"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-1.043292"
                                 y3="2.528479"
                                 z3="3.896817"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.112744"
                                 y3="5.181921"
                                 z3="6.243021"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.350997"
                                 y3="0.992652"
                                 z3="3.501902"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.681893"
                                 y3="6.649874"
                                 z3="7.050983"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.305143"
                                 y3="3.600347"
                                 z3="2.450009"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.07067"
                                 y3="3.949417"
                                 z3="7.470135"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.083785"
                                 y3="4.209345"
                                 z3="4.776574"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.938325"
                                 y3="5.205981"
                                 z3="1.780759"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.243688"
                                 y3="2.619592"
                                 z3="8.559312"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.464254"
                                 y3="6.436934"
                                 z3="2.623688"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.097527"
                                 y3="0.984476"
                                 z3="8.271032"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.417388"
                                 y3="2.106472"
                                 z3="5.84747"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.601404"
                                 y3="5.918198"
                                 z3="4.508266"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.694544"
                                 y3="2.477629"
                                 z3="3.38237"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.682169"
                                 y3="4.737593"
                                 z3="6.820576"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.928356"
                                 y3="0.697805"
                                 z3="7.829896"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.673431"
                                 y3="4.554807"
                                 z3="1.817567"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5889,5.1637,3.0796;-.8726,2.4066,7.5468;-1.0433,2.5285,3.8968;1.1127,5.1819,6.243;-.351,.9927,3.5019;.6819,6.6499,7.051;-.3051,3.6003,2.45;.0707,3.9494,7.4701;-.0838,4.2093,4.7766;1.9383,5.206,1.7808;-2.2437,2.6196,8.5593;-.4643,6.4369,2.6237;.0975,.9845,8.271;-1.4174,2.1065,5.8475;1.6014,5.9182,4.5083;-2.6945,2.4776,3.3824;2.6822,4.7376,6.8206;.9284,.6978,7.8299;2.6734,4.5548,1.8176;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54301988</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00354880</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">0.00130967</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">0.00354880</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130967</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05312487</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">0.01490302</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="W"
                                 id="a1"
                                 x3="0.583604"
                                 y3="5.16744"
                                 z3="3.079361"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.873525"
                                 y3="2.40569"
                                 z3="7.549853"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-1.032986"
                                 y3="2.524897"
                                 z3="3.896965"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.119868"
                                 y3="5.176456"
                                 z3="6.238852"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.334478"
                                 y3="0.992672"
                                 z3="3.494874"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.688873"
                                 y3="6.643217"
                                 z3="7.051041"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.303117"
                                 y3="3.601191"
                                 z3="2.446816"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.085909"
                                 y3="3.941039"
                                 z3="7.463116"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.077637"
                                 y3="4.205333"
                                 z3="4.77637"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.92546"
                                 y3="5.225107"
                                 z3="1.769164"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.255102"
                                 y3="2.645112"
                                 z3="8.541791"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.482529"
                                 y3="6.43594"
                                 z3="2.637933"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.069472"
                                 y3="0.978622"
                                 z3="8.301159"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.398787"
                                 y3="2.100492"
                                 z3="5.842969"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.602499"
                                 y3="5.921546"
                                 z3="4.504742"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.68598"
                                 y3="2.472323"
                                 z3="3.385348"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.694202"
                                 y3="4.733197"
                                 z3="6.80664"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.90183"
                                 y3="0.664446"
                                 z3="7.883021"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.672128"
                                 y3="4.587101"
                                 z3="1.786688"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5836,5.1674,3.0794;-.8735,2.4057,7.5499;-1.033,2.5249,3.897;1.1199,5.1765,6.2389;-.3345,.9927,3.4949;.6889,6.6432,7.051;-.3031,3.6012,2.4468;.0859,3.941,7.4631;-.0776,4.2053,4.7764;1.9255,5.2251,1.7692;-2.2551,2.6451,8.5418;-.4825,6.4359,2.6379;.0695,.9786,8.3012;-1.3988,2.1005,5.843;1.6025,5.9215,4.5047;-2.686,2.4723,3.3853;2.6942,4.7332,6.8066;.9018,.6644,7.883;2.6721,4.5871,1.7867;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54346149</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287783</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">0.00084224</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">0.00287783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084224</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03969012</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">0.01104194</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="W"
                                 id="a1"
                                 x3="0.579896"
                                 y3="5.17071"
                                 z3="3.078668"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.874412"
                                 y3="2.404784"
                                 z3="7.551065"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-1.025108"
                                 y3="2.521452"
                                 z3="3.895816"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.126322"
                                 y3="5.171512"
                                 z3="6.235873"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.323126"
                                 y3="0.991857"
                                 z3="3.488771"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.695987"
                                 y3="6.636588"
                                 z3="7.051982"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.301403"
                                 y3="3.602078"
                                 z3="2.443618"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.096856"
                                 y3="3.933256"
                                 z3="7.459177"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.072178"
                                 y3="4.201871"
                                 z3="4.775236"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.9147"
                                 y3="5.240979"
                                 z3="1.760245"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.263273"
                                 y3="2.664614"
                                 z3="8.527639"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.496008"
                                 y3="6.435344"
                                 z3="2.649538"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.047785"
                                 y3="0.9756"
                                 z3="8.32435"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.385657"
                                 y3="2.094396"
                                 z3="5.840197"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.604172"
                                 y3="5.923281"
                                 z3="4.501788"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.679133"
                                 y3="2.466892"
                                 z3="3.386936"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.703402"
                                 y3="4.729035"
                                 z3="6.797169"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.882334"
                                 y3="0.646155"
                                 z3="7.922711"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.668546"
                                 y3="4.611417"
                                 z3="1.765924"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5799,5.1707,3.0787;-.8744,2.4048,7.5511;-1.0251,2.5215,3.8958;1.1263,5.1715,6.2359;-.3231,.9919,3.4888;.696,6.6366,7.052;-.3014,3.6021,2.4436;.0969,3.9333,7.4592;-.0722,4.2019,4.7752;1.9147,5.241,1.7602;-2.2633,2.6646,8.5276;-.496,6.4353,2.6495;.0478,.9756,8.3244;-1.3857,2.0944,5.8402;1.6042,5.9233,4.5018;-2.6791,2.4669,3.3869;2.7034,4.729,6.7972;.8823,.6462,7.9227;2.6685,4.6114,1.7659;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54371167</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00402806</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">0.00114970</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">0.00402806</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114970</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05991763</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">0.01710146</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="W"
                                 id="a1"
                                 x3="0.574703"
                                 y3="5.175811"
                                 z3="3.077075"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.874808"
                                 y3="2.403161"
                                 z3="7.551939"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-1.012851"
                                 y3="2.515676"
                                 z3="3.893461"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.137221"
                                 y3="5.163461"
                                 z3="6.231327"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.306511"
                                 y3="0.989931"
                                 z3="3.479838"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.708077"
                                 y3="6.624976"
                                 z3="7.054424"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.297766"
                                 y3="3.603118"
                                 z3="2.438787"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.115284"
                                 y3="3.918759"
                                 z3="7.454174"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.063332"
                                 y3="4.196702"
                                 z3="4.772711"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.896503"
                                 y3="5.266922"
                                 z3="1.746702"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.274383"
                                 y3="2.695891"
                                 z3="8.503821"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.516525"
                                 y3="6.433645"
                                 z3="2.66751"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.01263"
                                 y3="0.971688"
                                 z3="8.360162"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.365975"
                                 y3="2.084031"
                                 z3="5.836891"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.606717"
                                 y3="5.925575"
                                 z3="4.49694"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.667873"
                                 y3="2.457022"
                                 z3="3.388386"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.718042"
                                 y3="4.722698"
                                 z3="6.782943"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.850599"
                                 y3="0.623231"
                                 z3="7.982629"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.659949"
                                 y3="4.649524"
                                 z3="1.736983"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5747,5.1758,3.0771;-.8748,2.4032,7.5519;-1.0129,2.5157,3.8935;1.1372,5.1635,6.2313;-.3065,.9899,3.4798;.7081,6.625,7.0544;-.2978,3.6031,2.4388;.1153,3.9188,7.4542;-.0633,4.1967,4.7727;1.8965,5.2669,1.7467;-2.2744,2.6959,8.5038;-.5165,6.4336,2.6675;.0126,.9717,8.3602;-1.366,2.084,5.8369;1.6067,5.9256,4.4969;-2.6679,2.457,3.3884;2.718,4.7227,6.7829;.8506,.6232,7.9826;2.6599,4.6495,1.737;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54410819</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00366432</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">0.00122906</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">0.00366432</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122906</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06210787</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">0.01911748</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="W"
                                 id="a1"
                                 x3="0.569603"
                                 y3="5.181385"
                                 z3="3.074964"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.875183"
                                 y3="2.402594"
                                 z3="7.551697"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.998663"
                                 y3="2.507839"
                                 z3="3.889598"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.151274"
                                 y3="5.154041"
                                 z3="6.226528"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.289154"
                                 y3="0.985978"
                                 z3="3.46915"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.723154"
                                 y3="6.610862"
                                 z3="7.057655"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.292957"
                                 y3="3.603925"
                                 z3="2.433819"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.137447"
                                 y3="3.900906"
                                 z3="7.450697"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.051579"
                                 y3="4.189776"
                                 z3="4.769266"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.874214"
                                 y3="5.29849"
                                 z3="1.731565"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.285947"
                                 y3="2.730756"
                                 z3="8.47534"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.539937"
                                 y3="6.430456"
                                 z3="2.689225"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.028275"
                                 y3="0.97033"
                                 z3="8.400214"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.344585"
                                 y3="2.069636"
                                 z3="5.834133"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.610612"
                                 y3="5.926201"
                                 z3="4.491414"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.65465"
                                 y3="2.444313"
                                 z3="3.389501"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.73537"
                                 y3="4.715669"
                                 z3="6.768905"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.812571"
                                 y3="0.606139"
                                 z3="8.044736"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.646387"
                                 y3="4.692529"
                                 z3="1.708297"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5696,5.1814,3.075;-.8752,2.4026,7.5517;-.9987,2.5078,3.8896;1.1513,5.154,6.2265;-.2892,.986,3.4691;.7232,6.6109,7.0577;-.293,3.6039,2.4338;.1374,3.9009,7.4507;-.0516,4.1898,4.7693;1.8742,5.2985,1.7316;-2.2859,2.7308,8.4753;-.5399,6.4305,2.6892;-.0283,.9703,8.4002;-1.3446,2.0696,5.8341;1.6106,5.9262,4.4914;-2.6547,2.4443,3.3895;2.7354,4.7157,6.7689;.8126,.6061,8.0447;2.6464,4.6925,1.7083;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54450298</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00241649</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">0.00082529</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">0.00241649</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082529</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04041905</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">0.01597884</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="W"
                                 id="a1"
                                 x3="0.56543"
                                 y3="5.184601"
                                 z3="3.074157"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.87533"
                                 y3="2.404404"
                                 z3="7.551085"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.986125"
                                 y3="2.499218"
                                 z3="3.886625"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.164337"
                                 y3="5.146499"
                                 z3="6.223228"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.274889"
                                 y3="0.980316"
                                 z3="3.460372"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.735738"
                                 y3="6.599543"
                                 z3="7.059978"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.287912"
                                 y3="3.602594"
                                 z3="2.432393"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.158782"
                                 y3="3.886396"
                                 z3="7.450349"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.040274"
                                 y3="4.181645"
                                 z3="4.767716"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.853091"
                                 y3="5.326463"
                                 z3="1.719171"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.295258"
                                 y3="2.765435"
                                 z3="8.448533"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.55937"
                                 y3="6.426023"
                                 z3="2.70915"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.06369"
                                 y3="0.970138"
                                 z3="8.43023"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.326062"
                                 y3="2.055133"
                                 z3="5.832742"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.613856"
                                 y3="5.924005"
                                 z3="4.487463"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.642961"
                                 y3="2.431743"
                                 z3="3.391023"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.750939"
                                 y3="4.711805"
                                 z3="6.760423"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.777458"
                                 y3="0.596369"
                                 z3="8.085155"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.631942"
                                 y3="4.729494"
                                 z3="1.686909"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5654,5.1846,3.0742;-.8753,2.4044,7.5511;-.9861,2.4992,3.8866;1.1643,5.1465,6.2232;-.2749,.9803,3.4604;.7357,6.5995,7.06;-.2879,3.6026,2.4324;.1588,3.8864,7.4503;-.0403,4.1816,4.7677;1.8531,5.3265,1.7192;-2.2953,2.7654,8.4485;-.5594,6.426,2.7092;-.0637,.9701,8.4302;-1.3261,2.0551,5.8327;1.6139,5.924,4.4875;-2.643,2.4317,3.391;2.7509,4.7118,6.7604;.7775,.5964,8.0852;2.6319,4.7295,1.6869;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54473200</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182921</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">0.00074807</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">0.00182921</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074807</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00669898</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">0.00234718</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="W"
                                 id="a1"
                                 x3="0.565603"
                                 y3="5.183676"
                                 z3="3.075011"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.876717"
                                 y3="2.406227"
                                 z3="7.549922"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.985405"
                                 y3="2.497122"
                                 z3="3.885688"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.166495"
                                 y3="5.145949"
                                 z3="6.223675"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.275832"
                                 y3="0.977651"
                                 z3="3.458412"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.735612"
                                 y3="6.598807"
                                 z3="7.059599"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.286648"
                                 y3="3.601076"
                                 z3="2.434334"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.162976"
                                 y3="3.884634"
                                 z3="7.45191"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.038066"
                                 y3="4.17847"
                                 z3="4.768935"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.850381"
                                 y3="5.330346"
                                 z3="1.717684"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.29696"
                                 y3="2.77052"
                                 z3="8.445385"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.560218"
                                 y3="6.425102"
                                 z3="2.71304"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.065745"
                                 y3="0.972149"
                                 z3="8.431337"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.324719"
                                 y3="2.050413"
                                 z3="5.83234"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.61504"
                                 y3="5.920704"
                                 z3="4.488069"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.642566"
                                 y3="2.430836"
                                 z3="3.390884"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.752955"
                                 y3="4.713128"
                                 z3="6.762895"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.77511"
                                 y3="0.603068"
                                 z3="8.080014"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.628408"
                                 y3="4.731945"
                                 z3="1.687568"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5656,5.1837,3.075;-.8767,2.4062,7.5499;-.9854,2.4971,3.8857;1.1665,5.1459,6.2237;-.2758,.9777,3.4584;.7356,6.5988,7.0596;-.2866,3.6011,2.4343;.163,3.8846,7.4519;-.0381,4.1785,4.7689;1.8504,5.3303,1.7177;-2.297,2.7705,8.4454;-.5602,6.4251,2.713;-.0657,.9721,8.4313;-1.3247,2.0504,5.8323;1.615,5.9207,4.4881;-2.6426,2.4308,3.3909;2.753,4.7131,6.7629;.7751,.6031,8.08;2.6284,4.7319,1.6876;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54471461</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00125419</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">0.00053504</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">0.00125419</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053504</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00727721</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">0.00367202</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="W"
                                 id="a1"
                                 x3="0.565097"
                                 y3="5.183208"
                                 z3="3.07613"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.877703"
                                 y3="2.407621"
                                 z3="7.548836"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.983122"
                                 y3="2.494824"
                                 z3="3.884597"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.169729"
                                 y3="5.144357"
                                 z3="6.22337"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.275063"
                                 y3="0.975331"
                                 z3="3.454088"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.735368"
                                 y3="6.596972"
                                 z3="7.058343"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.285375"
                                 y3="3.600056"
                                 z3="2.435417"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.16965"
                                 y3="3.881163"
                                 z3="7.451276"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.034514"
                                 y3="4.174275"
                                 z3="4.770289"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.845764"
                                 y3="5.337015"
                                 z3="1.714523"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.300028"
                                 y3="2.777205"
                                 z3="8.438768"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.563605"
                                 y3="6.423755"
                                 z3="2.72012"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.072429"
                                 y3="0.974411"
                                 z3="8.438191"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.31914"
                                 y3="2.044763"
                                 z3="5.83073"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.617172"
                                 y3="5.917503"
                                 z3="4.488176"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.641218"
                                 y3="2.430698"
                                 z3="3.391993"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.756989"
                                 y3="4.714721"
                                 z3="6.763298"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.767832"
                                 y3="0.604818"
                                 z3="8.085705"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.624298"
                                 y3="4.739127"
                                 z3="1.682855"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5651,5.1832,3.0761;-.8777,2.4076,7.5488;-.9831,2.4948,3.8846;1.1697,5.1444,6.2234;-.2751,.9753,3.4541;.7354,6.597,7.0583;-.2854,3.6001,2.4354;.1696,3.8812,7.4513;-.0345,4.1743,4.7703;1.8458,5.337,1.7145;-2.3,2.7772,8.4388;-.5636,6.4238,2.7201;-.0724,.9744,8.4382;-1.3191,2.0448,5.8307;1.6172,5.9175,4.4882;-2.6412,2.4307,3.392;2.757,4.7147,6.7633;.7678,.6048,8.0857;2.6243,4.7391,1.6829;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54474996</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087905</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">0.00027389</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">0.00087905</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027389</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01333053</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">0.00465667</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="W"
                                 id="a1"
                                 x3="0.564231"
                                 y3="5.18352"
                                 z3="3.076914"/>
                           <atom elementType="W"
                                 id="a2"
                                 x3="-0.877061"
                                 y3="2.407387"
                                 z3="7.547957"/>
                           <atom elementType="W"
                                 id="a3"
                                 x3="-0.980257"
                                 y3="2.49318"
                                 z3="3.883457"/>
                           <atom elementType="W"
                                 id="a4"
                                 x3="1.172784"
                                 y3="5.142678"
                                 z3="6.222506"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.274109"
                                 y3="0.973993"
                                 z3="3.448233"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.733573"
                                 y3="6.594699"
                                 z3="7.056334"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.28445"
                                 y3="3.600091"
                                 z3="2.434967"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.176961"
                                 y3="3.87643"
                                 z3="7.449087"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.030684"
                                 y3="4.170687"
                                 z3="4.770955"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.840974"
                                 y3="5.343706"
                                 z3="1.711214"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.30203"
                                 y3="2.785435"
                                 z3="8.430035"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.5682"
                                 y3="6.42259"
                                 z3="2.727848"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.081145"
                                 y3="0.97544"
                                 z3="8.448383"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.310916"
                                 y3="2.039116"
                                 z3="5.828804"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.619686"
                                 y3="5.915645"
                                 z3="4.487492"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.639623"
                                 y3="2.431806"
                                 z3="3.394383"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.761381"
                                 y3="4.717734"
                                 z3="6.762807"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.758228"
                                 y3="0.600679"
                                 z3="8.099035"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.620358"
                                 y3="4.747009"
                                 z3="1.676292"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2O13W4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">943.3522000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5642,5.1835,3.0769;-.8771,2.4074,7.548;-.9803,2.4932,3.8835;1.1728,5.1427,6.2225;-.2741,.974,3.4482;.7336,6.5947,7.0563;-.2844,3.6001,2.435;.177,3.8764,7.4491;-.0307,4.1707,4.771;1.841,5.3437,1.7112;-2.302,2.7854,8.43;-.5682,6.4226,2.7278;-.0811,.9754,8.4484;-1.3109,2.0391,5.8288;1.6197,5.9156,4.4875;-2.6396,2.4318,3.3944;2.7614,4.7177,6.7628;.7582,.6007,8.099;2.6204,4.747,1.6763;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.54483989</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051907</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">0.00017812</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">0.00051907</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017812</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00766803</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">0.00262514</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">0</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">W W W W O O O O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="19">183.95093200 183.95093200 183.95093200 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500</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">9383.1140 15125.2439 22575.9096</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">46.415</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">36.414</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">63.401</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">146.231</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">48.147</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">49.924</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">60.092</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">66.054</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">4184.78</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">425.89</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">4801.34</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.648440</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="51">-69.390 -65.586 -36.954 -20.035 18.238 38.996 67.437 103.660 124.951 129.686 131.422 135.531 156.325 164.787 177.193 184.274 186.428 208.584 212.624 235.931 238.694 261.412 261.668 272.623 288.424 309.137 322.881 328.001 332.203 341.345 361.884 497.520 500.979 601.884 618.055 625.769 659.202 670.818 706.070 739.595 755.633 815.724 880.934 906.503 906.961 967.851 968.678 977.564 988.788 3595.970 3612.292</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">W W W W O O O O O O O O O O O O O H H</array>
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                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="51"
                            units="nonsi:cm-1">-69.389981 -65.585628 -36.953610 -20.035280 18.238083 38.995923 67.436687 103.659771 124.950818 129.685650 131.421764 135.531217 156.324879 164.786975 177.193345 184.273950 186.428235 208.584051 212.623886 235.931310 238.694331 261.412132 261.667892 272.623417 288.423529 309.136950 322.881132 328.000850 332.203335 341.345241 361.884292 497.519626 500.978706 601.884012 618.054555 625.769242 659.201673 670.817742 706.069800 739.594623 755.633101 815.723553 880.934102 906.502971 906.960969 967.851462 968.677901 977.564323 988.788269 3595.970019 3612.292121</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="51"
                            units="nonsi2:1e-40.esu2.cm2">1133.274683 445.607815 601.545535 2323.876253 0.000000 17602.217531 76.842828 119.260722 170.177334 480.329795 298.605832 776.587843 541.360390 12.645972 263.814950 291.697603 283.586066 56.185656 2454.085785 1034.384309 646.987968 104.138987 26.585040 955.218569 1780.209821 279.222983 177.433409 414.357436 59.846708 596.743166 3941.103706 1760.988434 1790.470688 1648.073979 4040.940373 4533.836574 3082.681418 239.590573 2567.706987 637.202074 1849.668327 7804.486994 4223.508366 2897.075006 186.412214 798.264561 525.927248 695.482734 209.934619 476.481761 524.164927</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="51"
                            units="nonsi2:km.mole-1">-19.711062 -7.325538 -5.571902 -11.670420 0.000000 172.053955 1.298906 3.098744 5.329898 15.613833 9.836569 26.382017 21.212539 0.522340 11.717228 13.473328 13.251793 2.937546 130.791603 61.170999 38.709395 6.823657 1.743676 65.274565 128.700415 21.636158 14.360056 34.066552 4.983361 51.057480 357.491455 219.606298 224.835328 248.638044 626.018725 711.144973 509.360209 40.285832 454.434369 118.126951 350.334497 1595.752134 932.598798 658.274514 42.378056 193.657192 127.697717 170.415764 52.031391 429.477498 474.601265</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="4"
                               units="nonsi:cm-1">-69.390 -65.586 -36.954 -20.035</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="4"
                               units="nonsi:cm-1">46.493 81.010 -4.722 60.859</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="4"
                               units="nonsi:hartree">0.069 0.047 0.068 -0.044</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="4"
                               units="nonsi:hartree">0.105 -0.041 -0.054 -0.047</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="4"
                               units="nonsi:hartree">0.066 0.075 -0.029 0.091</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="4"
                               units="nonsi2:km.mol-1">19.737 9.210 8.208 12.065</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="4"
                               units="nonsi:hartree">0.00129493 0.00514449 -0.00005682 0.00449331</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="4"
                               units="nonsi:hartree">15.829634 20.714183 67.338395 32.056392</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">9383.1140 15125.2439 22575.9096</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">46.415</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">36.414</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">76.658</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">159.487</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">49.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">51.716</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">66.006</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">71.968</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="0.564231"
                        y3="5.18352"
                        z3="3.076914"/>
                  <atom elementType="W"
                        id="a2"
                        x3="-0.877061"
                        y3="2.407387"
                        z3="7.547957"/>
                  <atom elementType="W"
                        id="a3"
                        x3="-0.980257"
                        y3="2.49318"
                        z3="3.883457"/>
                  <atom elementType="W"
                        id="a4"
                        x3="1.172784"
                        y3="5.142678"
                        z3="6.222506"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.274109"
                        y3="0.973993"
                        z3="3.448233"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.733573"
                        y3="6.594699"
                        z3="7.056334"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.28445"
                        y3="3.600091"
                        z3="2.434967"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.176961"
                        y3="3.87643"
                        z3="7.449087"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.030684"
                        y3="4.170687"
                        z3="4.770955"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.840974"
                        y3="5.343706"
                        z3="1.711214"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.30203"
                        y3="2.785435"
                        z3="8.430035"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.5682"
                        y3="6.42259"
                        z3="2.727848"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.081145"
                        y3="0.97544"
                        z3="8.448383"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.310916"
                        y3="2.039116"
                        z3="5.828804"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.619686"
                        y3="5.915645"
                        z3="4.487492"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.639623"
                        y3="2.431806"
                        z3="3.394383"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.761381"
                        y3="4.717734"
                        z3="6.762807"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.758228"
                        y3="0.600679"
                        z3="8.099035"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.620358"
                        y3="4.747009"
                        z3="1.676292"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="H2O13W4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">943.3522000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2H2O.11O.4W/h2*1H2;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1/p-2/rH2O13W4/c1-14(2)9-15(3,4)11-17(7,8)12-16(5,6,10-14)13(15)17/h1,7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10;13;5;6;7;8;9;11;12;14;15;16;17;3;4;1;2/rA:19nWWWWO1O1OOO3OO1O1OOOO1O1HH/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s10;/rC:.5642,5.1835,3.0769;-.8771,2.4074,7.548;-.9803,2.4932,3.8835;1.1728,5.1427,6.2225;-.2741,.974,3.4482;.7336,6.5947,7.0563;-.2844,3.6001,2.435;.177,3.8764,7.4491;-.0307,4.1707,4.771;1.841,5.3437,1.7112;-2.302,2.7854,8.43;-.5682,6.4226,2.7278;-.0811,.9754,8.4484;-1.3109,2.0391,5.8288;1.6197,5.9156,4.4875;-2.6396,2.4318,3.3944;2.7614,4.7177,6.7628;.7582,.6007,8.099;2.6204,4.747,1.6763;/R:/0/N:13,11,5,16,6,17,10,12,14,8,7,15,9,2,3,4,1/E:(3,4,5,6)(9,10)(11,12)(15,16)/CRV:2.1,3.1,4.1,5.1,6.1,8.1,13.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106</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">-8.668 -8.500 -8.392 -8.350 -8.219 -8.045 -7.964 -7.887 -7.576 -7.567 -4.129 -3.934 -3.559 -3.218 -2.895 -2.811 -2.520 -2.508 -2.079 -2.075</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">0.00000000021513</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00015484136238</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00015749403139</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">W W W W O O O O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">2.5563 2.6267 2.4661 2.4661 -0.7352 -0.7370 -0.9544 -0.9704 -1.1630 -0.7069 -0.7115 -0.6974 -0.7276 -0.9707 -0.9544 -0.7370 -0.7354 0.3480 0.3378</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="19">2.0921 2.0477 2.0964 2.0964 1.9732 1.9723 1.9469 1.9416 1.9288 1.8864 1.9815 1.9786 1.8889 1.9416 1.9470 1.9723 1.9732 0.5609 0.5699</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="19">6.0773 6.0662 6.0798 6.0795 4.7242 4.7269 4.9690 4.9943 5.2011 4.7878 4.6897 4.6785 4.8045 4.9947 4.9689 4.7269 4.7244 0.0911 0.0923</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="19">3.2470 3.2328 3.3315 3.3316 0.0378 0.0378 0.0385 0.0344 0.0331 0.0326 0.0402 0.0403 0.0341 0.0344 0.0385 0.0378 0.0378 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="19">14.0274 14.0267 14.0263 14.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">W W W W O O O O O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="19">2.485419 2.508025 2.457627 2.457508 -0.769757 -0.771773 -0.909470 -0.901100 -1.040767 -0.506295 -0.732054 -0.731035 -0.510159 -0.901299 -0.909463 -0.771631 -0.769717 0.159066 0.156874</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="19">1.936188 1.968045 1.939439 1.939147 -0.642850 -0.654002 -0.736473 -0.696179 -0.704671 -0.663633 -0.582131 -0.594965 -0.654370 -0.696313 -0.736440 -0.653502 -0.642601 0.435464 0.439848</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="19">1.751564 1.888496 2.106428 2.099088 -0.670663 -0.661855 -0.702401 -0.704646 -0.949085 -0.612893 -0.548164 -0.526610 -0.606171 -0.710094 -0.706056 -0.659907 -0.664158 0.429846 0.447282</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.79585947 -6.34623866 1.82523164</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">8.78625078</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.21416181 10.07919654 15.96667564 -47.89085178 -51.12572017 36.67668998</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-130.1801</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">134.0198</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-32.0675</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-120.6569</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.9981</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-150.8828</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 22:39:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 22:39:37  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 22:39:37  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 22:39:37  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 22:39:38  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 22:39:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 22:39:41  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.53982618</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54150987</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54258745</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54301988</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54346149</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54371167</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54410819</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54450298</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54473200</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54471461</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54474996</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.54483989</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
