<?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">Apr03-2021 20:20:40</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Tantalum (TZP, 4d frozen)</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>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="1.6663"
                        y3="1.6569"
                        z3="3.0832"/>
                  <atom elementType="O" id="a2" x3="2.4241" y3="0.2053" z3="1.8117"/>
                  <atom elementType="O" id="a3" x3="3.9488" y3="1.8417" z3="3.4673"/>
                  <atom elementType="O" id="a4" x3="2.1423" y3="3.0295" z3="1.7520"/>
                  <atom elementType="O" id="a5" x3="1.6797" y3="2.9702" z3="4.5328"/>
                  <atom elementType="O" id="a6" x3="1.9840" y3="0.1330" z3="4.4425"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.1765"
                        y3="1.5320"
                        z3="2.7572"/>
                  <atom elementType="Ta"
                        id="a8"
                        x3="2.1951"
                        y3="-1.7829"
                        z3="3.0834"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="4.4971"
                        y3="0.2361"
                        z3="1.7260"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="4.1007"
                        y3="3.5904"
                        z3="1.8070"/>
                  <atom elementType="Ta"
                        id="a11"
                        x3="3.8982"
                        y3="0.1716"
                        z3="5.2276"/>
                  <atom elementType="Ta"
                        id="a12"
                        x3="6.3481"
                        y3="2.0977"
                        z3="3.8838"/>
                  <atom elementType="Ta"
                        id="a13"
                        x3="3.5423"
                        y3="3.5327"
                        z3="5.1520"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.1835"
                        y3="4.7838"
                        z3="6.4185"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.1414"
                        y3="-1.0286"
                        z3="3.4310"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.5497"
                        y3="-2.8424"
                        z3="1.6459"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.1326"
                        y3="-2.9601"
                        z3="4.4622"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.1765"
                        y3="-1.5320"
                        z3="2.7572"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.9114"
                        y3="-0.9590"
                        z3="0.4364"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.4382"
                        y3="1.9108"
                        z3="0.6929"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.2873"
                        y3="0.6477"
                        z3="2.4523"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.6850"
                        y3="4.6316"
                        z3="3.4810"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.1775"
                        y3="4.8965"
                        z3="0.5467"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.0092"
                        y3="3.4401"
                        z3="2.4250"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.4888"
                        y3="1.7966"
                        z3="6.2474"/>
                  <atom elementType="O"
                        id="a26"
                        x3="5.8267"
                        y3="0.5928"
                        z3="5.1513"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.8688"
                        y3="-1.0873"
                        z3="6.5230"/>
                  <atom elementType="O"
                        id="a28"
                        x3="8.1293"
                        y3="2.2699"
                        z3="4.1901"/>
                  <atom elementType="O"
                        id="a29"
                        x3="5.5437"
                        y3="3.3864"
                        z3="5.2051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="O22Ta7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1618.6220999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/22O.7Ta/rO22Ta7/c1-23(2,3)22-27(7)14-24(4)11-25(5,16-27)13-26(6,12-24)17-28(22,8,15-24)21-29(9,10,18-25,19-26)20-27">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO1OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;s1;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6663,1.6569,3.0832;2.4241,.2053,1.8117;3.9488,1.8417,3.4673;2.1423,3.0295,1.752;1.6797,2.9702,4.5328;1.984,.133,4.4425;-.1765,1.532,2.7572;2.1951,-1.7829,3.0834;4.4971,.2361,1.726;4.1007,3.5904,1.807;3.8982,.1716,5.2276;6.3481,2.0977,3.8838;3.5423,3.5327,5.152;3.1835,4.7838,6.4185;4.1414,-1.0286,3.431;2.5497,-2.8424,1.6459;2.1326,-2.9601,4.4622;.1765,-1.532,2.7572;4.9114,-.959,.4364;4.4382,1.9108,.6929;6.2873,.6477,2.4523;3.685,4.6316,3.481;4.1775,4.8965,.5467;6.0092,3.4401,2.425;3.4888,1.7966,6.2474;5.8267,.5928,5.1513;3.8688,-1.0873,6.523;8.1293,2.2699,4.1901;5.5437,3.3864,5.2051;/R:/0/N:16,17,18,28,14,23,27,19,3,7,29,24,22,26,21,25,20,5,4,6,2,15,8,12,13,10,11,9,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,22.3,23.4,29.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1970" startLine="1968">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1974" startLine="1972">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1983" startLine="1976">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Ta" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Ta</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr03-2021 20:20:37</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">Tantalum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Apr03-2021 20:20:39</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">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</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">-10.38036574</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15592137</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">0.02563853</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">0.15592137</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02563853</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04730796</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">0.01159945</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.658547"
                                 y3="1.662042"
                                 z3="3.079433"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.423483"
                                 y3="0.209332"
                                 z3="1.810816"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.944659"
                                 y3="1.842184"
                                 z3="3.465801"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.149666"
                                 y3="3.04014"
                                 z3="1.750897"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.683011"
                                 y3="2.979893"
                                 z3="4.536986"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.979941"
                                 y3="0.137203"
                                 z3="4.44119"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.149362"
                                 y3="1.5793"
                                 z3="2.76382"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.178222"
                                 y3="-1.784568"
                                 z3="3.07913"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.486222"
                                 y3="0.237845"
                                 z3="1.72442"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.100258"
                                 y3="3.58993"
                                 z3="1.808406"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.887104"
                                 y3="0.171936"
                                 z3="5.222293"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.340297"
                                 y3="2.090957"
                                 z3="3.881547"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.540933"
                                 y3="3.530272"
                                 z3="5.149902"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.188337"
                                 y3="4.783742"
                                 z3="6.418894"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.129901"
                                 y3="-1.015811"
                                 z3="3.427981"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.582596"
                                 y3="-2.860168"
                                 z3="1.640657"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.149301"
                                 y3="-2.974435"
                                 z3="4.482084"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.22081"
                                 y3="-1.568927"
                                 z3="2.773539"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.905155"
                                 y3="-0.953146"
                                 z3="0.429464"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.433063"
                                 y3="1.913428"
                                 z3="0.69779"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.27402"
                                 y3="0.648637"
                                 z3="2.451997"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.688793"
                                 y3="4.625738"
                                 z3="3.482101"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.183549"
                                 y3="4.899802"
                                 z3="0.549389"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.003612"
                                 y3="3.432952"
                                 z3="2.428743"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.484349"
                                 y3="1.796734"
                                 z3="6.23912"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.813309"
                                 y3="0.592171"
                                 z3="5.144558"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.858434"
                                 y3="-1.083382"
                                 z3="6.523821"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.123466"
                                 y3="2.259922"
                                 z3="4.188472"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.537945"
                                 y3="3.377166"
                                 z3="5.199364"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO22Ta7/c1-23(2,3)22-27(7)14-24(4)11-25(5,16-27)13-26(6,12-24)17-28(22,8,15-24)21-29(9,10,18-25,19-26)20-27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO1OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;s1;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6585,1.662,3.0794;2.4235,.2093,1.8108;3.9447,1.8422,3.4658;2.1497,3.0401,1.7509;1.683,2.9799,4.537;1.9799,.1372,4.4412;-.1494,1.5793,2.7638;2.1782,-1.7846,3.0791;4.4862,.2378,1.7244;4.1003,3.5899,1.8084;3.8871,.1719,5.2223;6.3403,2.091,3.8815;3.5409,3.5303,5.1499;3.1883,4.7837,6.4189;4.1299,-1.0158,3.428;2.5826,-2.8602,1.6407;2.1493,-2.9744,4.4821;.2208,-1.5689,2.7735;4.9052,-.9531,.4295;4.4331,1.9134,.6978;6.274,.6486,2.452;3.6888,4.6257,3.4821;4.1835,4.8998,.5494;6.0036,3.433,2.4287;3.4843,1.7967,6.2391;5.8133,.5922,5.1446;3.8584,-1.0834,6.5238;8.1235,2.2599,4.1885;5.5379,3.3772,5.1994;/R:/0/N:16,17,18,28,14,23,27,19,3,7,29,24,22,26,21,25,20,5,4,6,2,15,8,12,13,10,11,9,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,22.3,23.4,29.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.39253529</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12746610</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">0.01852819</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">0.12746610</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01852819</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11466305</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">0.02307046</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.639728"
                                 y3="1.669243"
                                 z3="3.071174"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.422803"
                                 y3="0.214066"
                                 z3="1.80707"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.938829"
                                 y3="1.841832"
                                 z3="3.463619"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.165931"
                                 y3="3.060597"
                                 z3="1.749017"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.690558"
                                 y3="2.998034"
                                 z3="4.546668"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.972076"
                                 y3="0.14414"
                                 z3="4.441738"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.119086"
                                 y3="1.65921"
                                 z3="2.772629"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.12864"
                                 y3="-1.790224"
                                 z3="3.069093"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.461194"
                                 y3="0.238768"
                                 z3="1.723459"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.098499"
                                 y3="3.585624"
                                 z3="1.812332"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.863223"
                                 y3="0.170131"
                                 z3="5.209073"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.322846"
                                 y3="2.07415"
                                 z3="3.876256"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.537019"
                                 y3="3.521864"
                                 z3="5.144481"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.199733"
                                 y3="4.782191"
                                 z3="6.421161"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.105321"
                                 y3="-0.98395"
                                 z3="3.42283"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.648412"
                                 y3="-2.881746"
                                 z3="1.645164"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.193176"
                                 y3="-2.985312"
                                 z3="4.509076"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.335473"
                                 y3="-1.625475"
                                 z3="2.804488"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.895079"
                                 y3="-0.938385"
                                 z3="0.413399"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.422767"
                                 y3="1.916787"
                                 z3="0.709546"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.246567"
                                 y3="0.648903"
                                 z3="2.451997"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.697027"
                                 y3="4.612577"
                                 z3="3.484129"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.19772"
                                 y3="4.904933"
                                 z3="0.554163"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.992455"
                                 y3="3.416207"
                                 z3="2.436816"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.476949"
                                 y3="1.79577"
                                 z3="6.221258"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.786542"
                                 y3="0.589286"
                                 z3="5.130368"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.840184"
                                 y3="-1.072308"
                                 z3="6.53006"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.113413"
                                 y3="2.236898"
                                 z3="4.184975"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.526543"
                                 y3="3.357082"
                                 z3="5.186573"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO22Ta7/c1-23(2,3)22-27(7)14-24(4)11-25(5,16-27)13-26(6,12-24)17-28(22,8,15-24)21-29(9,10,18-25,19-26)20-27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO1OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;s1;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6397,1.6692,3.0712;2.4228,.2141,1.8071;3.9388,1.8418,3.4636;2.1659,3.0606,1.749;1.6906,2.998,4.5467;1.9721,.1441,4.4417;-.1191,1.6592,2.7726;2.1286,-1.7902,3.0691;4.4612,.2388,1.7235;4.0985,3.5856,1.8123;3.8632,.1701,5.2091;6.3228,2.0741,3.8763;3.537,3.5219,5.1445;3.1997,4.7822,6.4212;4.1053,-.9839,3.4228;2.6484,-2.8817,1.6452;2.1932,-2.9853,4.5091;.3355,-1.6255,2.8045;4.8951,-.9384,.4134;4.4228,1.9168,.7095;6.2466,.6489,2.452;3.697,4.6126,3.4841;4.1977,4.9049,.5542;5.9925,3.4162,2.4368;3.4769,1.7958,6.2213;5.7865,.5893,5.1304;3.8402,-1.0723,6.5301;8.1134,2.2369,4.185;5.5265,3.3571,5.1866;/R:/0/N:16,17,18,28,14,23,27,19,3,7,29,24,22,26,21,25,20,5,4,6,2,15,8,12,13,10,11,9,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,22.3,23.4,29.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40013413</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05247356</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">0.01120319</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">0.05247356</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01120319</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04680563</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">0.00779096</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.644284"
                                 y3="1.664772"
                                 z3="3.072846"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.423993"
                                 y3="0.211801"
                                 z3="1.808124"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.943729"
                                 y3="1.842227"
                                 z3="3.464882"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.162846"
                                 y3="3.054243"
                                 z3="1.750271"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.689558"
                                 y3="2.991963"
                                 z3="4.544337"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.974969"
                                 y3="0.142246"
                                 z3="4.442791"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.141004"
                                 y3="1.63542"
                                 z3="2.767546"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.134399"
                                 y3="-1.792017"
                                 z3="3.070864"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.468336"
                                 y3="0.237638"
                                 z3="1.725719"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.099152"
                                 y3="3.585382"
                                 z3="1.812171"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.871058"
                                 y3="0.169533"
                                 z3="5.210734"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.327831"
                                 y3="2.07862"
                                 z3="3.87734"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.538039"
                                 y3="3.522176"
                                 z3="5.145223"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.197594"
                                 y3="4.781568"
                                 z3="6.420937"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.115308"
                                 y3="-0.985983"
                                 z3="3.425468"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.63199"
                                 y3="-2.876767"
                                 z3="1.642081"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.181383"
                                 y3="-2.980774"
                                 z3="4.505471"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.288667"
                                 y3="-1.610546"
                                 z3="2.790726"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.90285"
                                 y3="-0.939145"
                                 z3="0.41633"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.426874"
                                 y3="1.915982"
                                 z3="0.708186"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.25591"
                                 y3="0.650266"
                                 z3="2.452356"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.695461"
                                 y3="4.615617"
                                 z3="3.483709"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.194799"
                                 y3="4.903081"
                                 z3="0.553151"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.996265"
                                 y3="3.421527"
                                 z3="2.435104"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.481266"
                                 y3="1.795987"
                                 z3="6.225045"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.796005"
                                 y3="0.591219"
                                 z3="5.134128"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.849928"
                                 y3="-1.072332"
                                 z3="6.531799"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.117821"
                                 y3="2.244355"
                                 z3="4.185785"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.530307"
                                 y3="3.362833"
                                 z3="5.189492"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO22Ta7/c1-23(2,3)22-27(7)14-24(4)11-25(5,16-27)13-26(6,12-24)17-28(22,8,15-24)21-29(9,10,18-25,19-26)20-27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO1OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;s1;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6443,1.6648,3.0728;2.424,.2118,1.8081;3.9437,1.8422,3.4649;2.1628,3.0542,1.7503;1.6896,2.992,4.5443;1.975,.1422,4.4428;-.141,1.6354,2.7675;2.1344,-1.792,3.0709;4.4683,.2376,1.7257;4.0992,3.5854,1.8122;3.8711,.1695,5.2107;6.3278,2.0786,3.8773;3.538,3.5222,5.1452;3.1976,4.7816,6.4209;4.1153,-.986,3.4255;2.632,-2.8768,1.6421;2.1814,-2.9808,4.5055;.2887,-1.6105,2.7907;4.9028,-.9391,.4163;4.4269,1.916,.7082;6.2559,.6503,2.4524;3.6955,4.6156,3.4837;4.1948,4.9031,.5532;5.9963,3.4215,2.4351;3.4813,1.796,6.225;5.796,.5912,5.1341;3.8499,-1.0723,6.5318;8.1178,2.2444,4.1858;5.5303,3.3628,5.1895;/R:/0/N:16,17,18,28,14,23,27,19,3,7,29,24,22,26,21,25,20,5,4,6,2,15,8,12,13,10,11,9,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,22.3,23.4,29.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40261547</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03628033</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">0.00639980</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">0.03628033</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00639980</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01184360</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">0.00249845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.642823"
                                 y3="1.662351"
                                 z3="3.072044"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.424368"
                                 y3="0.211233"
                                 z3="1.808318"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.947096"
                                 y3="1.84279"
                                 z3="3.465619"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.163843"
                                 y3="3.053239"
                                 z3="1.75198"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.690562"
                                 y3="2.99041"
                                 z3="4.543954"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.974971"
                                 y3="0.142913"
                                 z3="4.443957"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.148104"
                                 y3="1.634208"
                                 z3="2.765852"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.122556"
                                 y3="-1.795283"
                                 z3="3.069299"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.46765"
                                 y3="0.236502"
                                 z3="1.728277"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.099082"
                                 y3="3.583746"
                                 z3="1.813374"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.871777"
                                 y3="0.168047"
                                 z3="5.207891"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.327492"
                                 y3="2.078007"
                                 z3="3.876698"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.537797"
                                 y3="3.519706"
                                 z3="5.144294"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.1986"
                                 y3="4.779685"
                                 z3="6.421074"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.117262"
                                 y3="-0.977941"
                                 z3="3.426682"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.633693"
                                 y3="-2.876822"
                                 z3="1.644337"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.180701"
                                 y3="-2.97698"
                                 z3="4.506797"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.282768"
                                 y3="-1.613268"
                                 z3="2.785026"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.906832"
                                 y3="-0.935281"
                                 z3="0.415237"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.427472"
                                 y3="1.916008"
                                 z3="0.710684"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.257128"
                                 y3="0.651566"
                                 z3="2.452396"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.696126"
                                 y3="4.615081"
                                 z3="3.483935"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.195378"
                                 y3="4.902054"
                                 z3="0.553822"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.996851"
                                 y3="3.422216"
                                 z3="2.435528"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.483551"
                                 y3="1.795768"
                                 z3="6.223273"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.797603"
                                 y3="0.592113"
                                 z3="5.133759"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.854239"
                                 y3="-1.068826"
                                 z3="6.534622"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.11867"
                                 y3="2.244751"
                                 z3="4.185199"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.530831"
                                 y3="3.362899"
                                 z3="5.188687"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO22Ta7/c1-23(2,3)22-27(7)14-24(4)11-25(5,16-27)13-26(6,12-24)17-28(22,8,15-24)21-29(9,10,18-25,19-26)20-27">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO1OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;s1;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6428,1.6624,3.072;2.4244,.2112,1.8083;3.9471,1.8428,3.4656;2.1638,3.0532,1.752;1.6906,2.9904,4.544;1.975,.1429,4.444;-.1481,1.6342,2.7659;2.1226,-1.7953,3.0693;4.4676,.2365,1.7283;4.0991,3.5837,1.8134;3.8718,.168,5.2079;6.3275,2.078,3.8767;3.5378,3.5197,5.1443;3.1986,4.7797,6.4211;4.1173,-.9779,3.4267;2.6337,-2.8768,1.6443;2.1807,-2.977,4.5068;.2828,-1.6133,2.785;4.9068,-.9353,.4152;4.4275,1.916,.7107;6.2571,.6516,2.4524;3.6961,4.6151,3.4839;4.1954,4.9021,.5538;5.9969,3.4222,2.4355;3.4836,1.7958,6.2233;5.7976,.5921,5.1338;3.8542,-1.0688,6.5346;8.1187,2.2448,4.1852;5.5308,3.3629,5.1887;/R:/0/N:16,17,18,28,14,23,27,19,3,7,29,24,22,26,21,25,20,5,4,6,2,15,8,12,13,10,11,9,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(25,26)(27,28)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,22.3,23.4,29.6</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40351900</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02726073</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">0.00507836</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">0.02726073</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00507836</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04159588</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">0.00921642</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.63895"
                                 y3="1.652973"
                                 z3="3.068765"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.424456"
                                 y3="0.209639"
                                 z3="1.808336"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.961127"
                                 y3="1.846227"
                                 z3="3.468426"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.165906"
                                 y3="3.047534"
                                 z3="1.758727"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.693168"
                                 y3="2.982619"
                                 z3="4.539626"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.975214"
                                 y3="0.145526"
                                 z3="4.447186"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.16366"
                                 y3="1.623561"
                                 z3="2.75979"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.08096"
                                 y3="-1.806293"
                                 z3="3.063657"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.467954"
                                 y3="0.232776"
                                 z3="1.738463"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.099771"
                                 y3="3.578828"
                                 z3="1.81781"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.877609"
                                 y3="0.162407"
                                 z3="5.196818"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.328036"
                                 y3="2.078101"
                                 z3="3.875175"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.536993"
                                 y3="3.511135"
                                 z3="5.141094"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.198795"
                                 y3="4.771829"
                                 z3="6.420765"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.12713"
                                 y3="-0.94966"
                                 z3="3.430816"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.628248"
                                 y3="-2.875987"
                                 z3="1.651772"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.169179"
                                 y3="-2.96279"
                                 z3="4.507987"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.25185"
                                 y3="-1.627562"
                                 z3="2.770169"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.92208"
                                 y3="-0.922479"
                                 z3="0.414118"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.430795"
                                 y3="1.916496"
                                 z3="0.719497"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.264715"
                                 y3="0.657536"
                                 z3="2.451998"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.697411"
                                 y3="4.61502"
                                 z3="3.484622"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.196171"
                                 y3="4.897991"
                                 z3="0.556186"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.000611"
                                 y3="3.427882"
                                 z3="2.436776"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.492302"
                                 y3="1.79469"
                                 z3="6.216954"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.806753"
                                 y3="0.59554"
                                 z3="5.134038"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.871537"
                                 y3="-1.057816"
                                 z3="6.541258"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.122054"
                                 y3="2.249147"
                                 z3="4.184457"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.533507"
                                 y3="3.366019"
                                 z3="5.187327"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6389,1.653,3.0688;2.4245,.2096,1.8083;3.9611,1.8462,3.4684;2.1659,3.0475,1.7587;1.6932,2.9826,4.5396;1.9752,.1455,4.4472;-.1637,1.6236,2.7598;2.081,-1.8063,3.0637;4.468,.2328,1.7385;4.0998,3.5788,1.8178;3.8776,.1624,5.1968;6.328,2.0781,3.8752;3.537,3.5111,5.1411;3.1988,4.7718,6.4208;4.1271,-.9497,3.4308;2.6282,-2.876,1.6518;2.1692,-2.9628,4.508;.2519,-1.6276,2.7702;4.9221,-.9225,.4141;4.4308,1.9165,.7195;6.2647,.6575,2.452;3.6974,4.615,3.4846;4.1962,4.898,.5562;6.0006,3.4279,2.4368;3.4923,1.7947,6.217;5.8068,.5955,5.134;3.8715,-1.0578,6.5413;8.1221,2.2491,4.1845;5.5335,3.366,5.1873;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40531340</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01680763</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">0.00341963</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">0.01680763</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00341963</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01909578</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">0.00463316</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.6393"
                                 y3="1.650202"
                                 z3="3.068013"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.423203"
                                 y3="0.210068"
                                 z3="1.809204"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.968057"
                                 y3="1.849273"
                                 z3="3.469729"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.164614"
                                 y3="3.044414"
                                 z3="1.761398"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.692941"
                                 y3="2.978836"
                                 z3="4.536379"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.974949"
                                 y3="0.146829"
                                 z3="4.446713"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.158373"
                                 y3="1.613496"
                                 z3="2.759053"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.069317"
                                 y3="-1.808455"
                                 z3="3.061857"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.471713"
                                 y3="0.231912"
                                 z3="1.743222"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.100963"
                                 y3="3.578687"
                                 z3="1.819256"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.883544"
                                 y3="0.160471"
                                 z3="5.192818"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.330501"
                                 y3="2.081447"
                                 z3="3.875365"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.537451"
                                 y3="3.509351"
                                 z3="5.140682"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.195568"
                                 y3="4.768461"
                                 z3="6.420543"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.134972"
                                 y3="-0.944859"
                                 z3="3.432469"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.615977"
                                 y3="-2.875936"
                                 z3="1.65181"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.15252"
                                 y3="-2.958604"
                                 z3="4.507749"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.232754"
                                 y3="-1.636483"
                                 z3="2.76477"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.92612"
                                 y3="-0.922206"
                                 z3="0.418259"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.432184"
                                 y3="1.916528"
                                 z3="0.722152"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.270885"
                                 y3="0.660884"
                                 z3="2.45104"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.696508"
                                 y3="4.617318"
                                 z3="3.484776"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.19368"
                                 y3="4.896238"
                                 z3="0.556151"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.003505"
                                 y3="3.433306"
                                 z3="2.436093"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.495614"
                                 y3="1.79404"
                                 z3="6.215245"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.812833"
                                 y3="0.598662"
                                 z3="5.136435"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.878735"
                                 y3="-1.058242"
                                 z3="6.538317"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.123907"
                                 y3="2.254382"
                                 z3="4.184825"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.535678"
                                 y3="3.37087"
                                 z3="5.188292"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6393,1.6502,3.068;2.4232,.2101,1.8092;3.9681,1.8493,3.4697;2.1646,3.0444,1.7614;1.6929,2.9788,4.5364;1.9749,.1468,4.4467;-.1584,1.6135,2.7591;2.0693,-1.8085,3.0619;4.4717,.2319,1.7432;4.101,3.5787,1.8193;3.8835,.1605,5.1928;6.3305,2.0814,3.8754;3.5375,3.5094,5.1407;3.1956,4.7685,6.4205;4.135,-.9449,3.4325;2.616,-2.8759,1.6518;2.1525,-2.9586,4.5077;.2328,-1.6365,2.7648;4.9261,-.9222,.4183;4.4322,1.9165,.7222;6.2709,.6609,2.451;3.6965,4.6173,3.4848;4.1937,4.8962,.5562;6.0035,3.4333,2.4361;3.4956,1.794,6.2152;5.8128,.5987,5.1364;3.8787,-1.0582,6.5383;8.1239,2.2544,4.1848;5.5357,3.3709,5.1883;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40576472</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01622511</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">0.00331579</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">0.01622511</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00331579</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02099870</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">0.00586585</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.637993"
                                 y3="1.649145"
                                 z3="3.066072"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.421398"
                                 y3="0.211245"
                                 z3="1.81024"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.978399"
                                 y3="1.854923"
                                 z3="3.471404"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.164248"
                                 y3="3.044243"
                                 z3="1.763433"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.692897"
                                 y3="2.977534"
                                 z3="4.53342"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.974217"
                                 y3="0.14919"
                                 z3="4.444827"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.148973"
                                 y3="1.605659"
                                 z3="2.758537"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.048325"
                                 y3="-1.809387"
                                 z3="3.058207"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.476179"
                                 y3="0.231281"
                                 z3="1.750525"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.103639"
                                 y3="3.579491"
                                 z3="1.821559"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.891204"
                                 y3="0.157649"
                                 z3="5.185406"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.333159"
                                 y3="2.086185"
                                 z3="3.875658"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.538561"
                                 y3="3.507029"
                                 z3="5.140257"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.190738"
                                 y3="4.763533"
                                 z3="6.421237"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.144737"
                                 y3="-0.94039"
                                 z3="3.43381"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.603634"
                                 y3="-2.877787"
                                 z3="1.65209"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.133062"
                                 y3="-2.954175"
                                 z3="4.510009"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.218615"
                                 y3="-1.657482"
                                 z3="2.763216"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.927069"
                                 y3="-0.925335"
                                 z3="0.426743"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.432341"
                                 y3="1.916371"
                                 z3="0.726768"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.277571"
                                 y3="0.666012"
                                 z3="2.449164"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.695757"
                                 y3="4.620216"
                                 z3="3.485198"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.191174"
                                 y3="4.894738"
                                 z3="0.555613"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.007339"
                                 y3="3.44039"
                                 z3="2.435404"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498494"
                                 y3="1.792267"
                                 z3="6.210861"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.81913"
                                 y3="0.603481"
                                 z3="5.13943"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.884606"
                                 y3="-1.062862"
                                 z3="6.528923"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.125852"
                                 y3="2.26054"
                                 z3="4.185568"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.538255"
                                 y3="3.377186"
                                 z3="5.189033"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.638,1.6491,3.0661;2.4214,.2112,1.8102;3.9784,1.8549,3.4714;2.1642,3.0442,1.7634;1.6929,2.9775,4.5334;1.9742,.1492,4.4448;-.149,1.6057,2.7585;2.0483,-1.8094,3.0582;4.4762,.2313,1.7505;4.1036,3.5795,1.8216;3.8912,.1576,5.1854;6.3332,2.0862,3.8757;3.5386,3.507,5.1403;3.1907,4.7635,6.4212;4.1447,-.9404,3.4338;2.6036,-2.8778,1.6521;2.1331,-2.9542,4.51;.2186,-1.6575,2.7632;4.9271,-.9253,.4267;4.4323,1.9164,.7268;6.2776,.666,2.4492;3.6958,4.6202,3.4852;4.1912,4.8947,.5556;6.0073,3.4404,2.4354;3.4985,1.7923,6.2109;5.8191,.6035,5.1394;3.8846,-1.0629,6.5289;8.1259,2.2605,4.1856;5.5383,3.3772,5.189;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40625523</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00800156</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">0.00193567</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">0.00800156</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193567</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01230371</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">0.00380144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.636842"
                                 y3="1.650503"
                                 z3="3.06512"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.421112"
                                 y3="0.211315"
                                 z3="1.811964"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.985169"
                                 y3="1.858891"
                                 z3="3.472457"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.164224"
                                 y3="3.046046"
                                 z3="1.762945"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.692584"
                                 y3="2.979104"
                                 z3="4.53303"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.97458"
                                 y3="0.1499"
                                 z3="4.442555"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.147642"
                                 y3="1.600258"
                                 z3="2.757949"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.036021"
                                 y3="-1.807261"
                                 z3="3.056195"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.480268"
                                 y3="0.231122"
                                 z3="1.755479"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.105903"
                                 y3="3.580729"
                                 z3="1.822643"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.897064"
                                 y3="0.156023"
                                 z3="5.181048"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.335091"
                                 y3="2.090464"
                                 z3="3.876306"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.539814"
                                 y3="3.506372"
                                 z3="5.140667"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.187517"
                                 y3="4.760882"
                                 z3="6.422427"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.151195"
                                 y3="-0.943256"
                                 z3="3.434373"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.59643"
                                 y3="-2.877597"
                                 z3="1.651992"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.12422"
                                 y3="-2.950853"
                                 z3="4.511106"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.210937"
                                 y3="-1.669429"
                                 z3="2.76252"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.924697"
                                 y3="-0.931757"
                                 z3="0.435506"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.431487"
                                 y3="1.915265"
                                 z3="0.729203"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.281719"
                                 y3="0.669358"
                                 z3="2.44818"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.69498"
                                 y3="4.621643"
                                 z3="3.485296"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.189761"
                                 y3="4.893951"
                                 z3="0.554304"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009733"
                                 y3="3.444663"
                                 z3="2.434544"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.499066"
                                 y3="1.790385"
                                 z3="6.208169"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.822938"
                                 y3="0.607037"
                                 z3="5.14177"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.886675"
                                 y3="-1.069947"
                                 z3="6.518907"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.127269"
                                 y3="2.265378"
                                 z3="4.186303"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.539967"
                                 y3="3.381703"
                                 z3="5.189653"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6368,1.6505,3.0651;2.4211,.2113,1.812;3.9852,1.8589,3.4725;2.1642,3.046,1.7629;1.6926,2.9791,4.533;1.9746,.1499,4.4426;-.1476,1.6003,2.7579;2.036,-1.8073,3.0562;4.4803,.2311,1.7555;4.1059,3.5807,1.8226;3.8971,.156,5.181;6.3351,2.0905,3.8763;3.5398,3.5064,5.1407;3.1875,4.7609,6.4224;4.1512,-.9433,3.4344;2.5964,-2.8776,1.652;2.1242,-2.9509,4.5111;.2109,-1.6694,2.7625;4.9247,-.9318,.4355;4.4315,1.9153,.7292;6.2817,.6694,2.4482;3.695,4.6216,3.4853;4.1898,4.894,.5543;6.0097,3.4447,2.4345;3.4991,1.7904,6.2082;5.8229,.607,5.1418;3.8867,-1.0699,6.5189;8.1273,2.2654,4.1863;5.54,3.3817,5.1897;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40642578</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00518772</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">0.00138893</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">0.00518772</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01196482</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">0.00437316</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.635217"
                                 y3="1.652839"
                                 z3="3.064561"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.422433"
                                 y3="0.209448"
                                 z3="1.815981"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.991973"
                                 y3="1.862056"
                                 z3="3.473454"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.163977"
                                 y3="3.047476"
                                 z3="1.761296"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.691821"
                                 y3="2.981023"
                                 z3="4.533545"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.977096"
                                 y3="0.148882"
                                 z3="4.438795"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.1526"
                                 y3="1.592944"
                                 z3="2.756373"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.024746"
                                 y3="-1.802065"
                                 z3="3.054831"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.486383"
                                 y3="0.230669"
                                 z3="1.760867"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.107935"
                                 y3="3.581689"
                                 z3="1.823074"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.904629"
                                 y3="0.154181"
                                 z3="5.177455"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.336969"
                                 y3="2.096537"
                                 z3="3.877363"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.541018"
                                 y3="3.505674"
                                 z3="5.141718"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.185149"
                                 y3="4.758097"
                                 z3="6.424319"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.158513"
                                 y3="-0.951314"
                                 z3="3.435168"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.588486"
                                 y3="-2.873718"
                                 z3="1.652362"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.118218"
                                 y3="-2.944975"
                                 z3="4.510095"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.198972"
                                 y3="-1.674095"
                                 z3="2.760165"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.922475"
                                 y3="-0.941049"
                                 z3="0.446667"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.430063"
                                 y3="1.912665"
                                 z3="0.730857"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.286513"
                                 y3="0.673064"
                                 z3="2.448219"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.693456"
                                 y3="4.621148"
                                 z3="3.485063"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.188613"
                                 y3="4.89264"
                                 z3="0.552287"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.011534"
                                 y3="3.448426"
                                 z3="2.433146"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498815"
                                 y3="1.787419"
                                 z3="6.205948"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.82734"
                                 y3="0.611409"
                                 z3="5.144113"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.889719"
                                 y3="-1.079349"
                                 z3="6.507393"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.128811"
                                 y3="2.272704"
                                 z3="4.187115"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.541347"
                                 y3="3.386462"
                                 z3="5.190382"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6352,1.6528,3.0646;2.4224,.2094,1.816;3.992,1.8621,3.4735;2.164,3.0475,1.7613;1.6918,2.981,4.5335;1.9771,.1489,4.4388;-.1526,1.5929,2.7564;2.0247,-1.8021,3.0548;4.4864,.2307,1.7609;4.1079,3.5817,1.8231;3.9046,.1542,5.1775;6.337,2.0965,3.8774;3.541,3.5057,5.1417;3.1851,4.7581,6.4243;4.1585,-.9513,3.4352;2.5885,-2.8737,1.6524;2.1182,-2.945,4.5101;.199,-1.6741,2.7602;4.9225,-.941,.4467;4.4301,1.9127,.7309;6.2865,.6731,2.4482;3.6935,4.6211,3.4851;4.1886,4.8926,.5523;6.0115,3.4484,2.4331;3.4988,1.7874,6.2059;5.8273,.6114,5.1441;3.8897,-1.0793,6.5074;8.1288,2.2727,4.1871;5.5413,3.3865,5.1904;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40653684</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422285</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">0.00091944</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">0.00422285</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091944</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00660156</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">0.00223587</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.633672"
                                 y3="1.653417"
                                 z3="3.064461"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.424089"
                                 y3="0.207376"
                                 z3="1.819453"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.994715"
                                 y3="1.862095"
                                 z3="3.473803"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.163621"
                                 y3="3.046202"
                                 z3="1.760813"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.691271"
                                 y3="2.980364"
                                 z3="4.533817"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.979592"
                                 y3="0.147251"
                                 z3="4.436553"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.155185"
                                 y3="1.590757"
                                 z3="2.756434"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.018605"
                                 y3="-1.798246"
                                 z3="3.054178"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.48974"
                                 y3="0.229911"
                                 z3="1.763501"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.107948"
                                 y3="3.580936"
                                 z3="1.822876"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.908522"
                                 y3="0.152879"
                                 z3="5.176128"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.337129"
                                 y3="2.099794"
                                 z3="3.877736"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.540901"
                                 y3="3.504382"
                                 z3="5.142167"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.18513"
                                 y3="4.756532"
                                 z3="6.425003"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.161741"
                                 y3="-0.954741"
                                 z3="3.436009"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.584606"
                                 y3="-2.869828"
                                 z3="1.65269"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.115152"
                                 y3="-2.940749"
                                 z3="4.50874"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.192371"
                                 y3="-1.671096"
                                 z3="2.756773"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.92409"
                                 y3="-0.944117"
                                 z3="0.450742"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.429359"
                                 y3="1.910736"
                                 z3="0.731423"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.288896"
                                 y3="0.674738"
                                 z3="2.449173"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.692199"
                                 y3="4.618816"
                                 z3="3.484668"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.188221"
                                 y3="4.891343"
                                 z3="0.551519"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.011433"
                                 y3="3.449308"
                                 z3="2.432197"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498521"
                                 y3="1.785567"
                                 z3="6.204874"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.82967"
                                 y3="0.613732"
                                 z3="5.144704"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.893269"
                                 y3="-1.082141"
                                 z3="6.50458"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.129106"
                                 y3="2.277594"
                                 z3="4.187147"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.541237"
                                 y3="3.388076"
                                 z3="5.190454"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6337,1.6534,3.0645;2.4241,.2074,1.8195;3.9947,1.8621,3.4738;2.1636,3.0462,1.7608;1.6913,2.9804,4.5338;1.9796,.1473,4.4366;-.1552,1.5908,2.7564;2.0186,-1.7982,3.0542;4.4897,.2299,1.7635;4.1079,3.5809,1.8229;3.9085,.1529,5.1761;6.3371,2.0998,3.8777;3.5409,3.5044,5.1422;3.1851,4.7565,6.425;4.1617,-.9547,3.436;2.5846,-2.8698,1.6527;2.1152,-2.9407,4.5087;.1924,-1.6711,2.7568;4.9241,-.9441,.4507;4.4294,1.9107,.7314;6.2889,.6747,2.4492;3.6922,4.6188,3.4847;4.1882,4.8913,.5515;6.0114,3.4493,2.4322;3.4985,1.7856,6.2049;5.8297,.6137,5.1447;3.8933,-1.0821,6.5046;8.1291,2.2776,4.1871;5.5412,3.3881,5.1905;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40656483</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00478675</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">0.00089501</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">0.00478675</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089501</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01139967</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">0.00398441</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.630492"
                                 y3="1.653044"
                                 z3="3.0644"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.427719"
                                 y3="0.20286"
                                 z3="1.826112"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.997758"
                                 y3="1.859489"
                                 z3="3.473969"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.162622"
                                 y3="3.040917"
                                 z3="1.760442"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.690093"
                                 y3="2.976317"
                                 z3="4.534069"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.984649"
                                 y3="0.14311"
                                 z3="4.432899"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.157853"
                                 y3="1.590813"
                                 z3="2.757588"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.009682"
                                 y3="-1.790413"
                                 z3="3.053105"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.49517"
                                 y3="0.228053"
                                 z3="1.76679"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.106418"
                                 y3="3.577885"
                                 z3="1.821884"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.914323"
                                 y3="0.150262"
                                 z3="5.174919"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.336323"
                                 y3="2.1047"
                                 z3="3.877956"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.539559"
                                 y3="3.500845"
                                 z3="5.142697"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.186159"
                                 y3="4.753815"
                                 z3="6.425383"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.166455"
                                 y3="-0.957932"
                                 z3="3.437746"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.578126"
                                 y3="-2.861962"
                                 z3="1.652464"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.106776"
                                 y3="-2.933299"
                                 z3="4.506702"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.183249"
                                 y3="-1.659696"
                                 z3="2.750686"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.931797"
                                 y3="-0.945077"
                                 z3="0.453358"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.428831"
                                 y3="1.907399"
                                 z3="0.731724"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.292515"
                                 y3="0.676716"
                                 z3="2.451559"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.689417"
                                 y3="4.612532"
                                 z3="3.483739"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.187343"
                                 y3="4.88875"
                                 z3="0.550957"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009944"
                                 y3="3.44949"
                                 z3="2.430451"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498099"
                                 y3="1.782465"
                                 z3="6.203544"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.833279"
                                 y3="0.616879"
                                 z3="5.144633"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.902018"
                                 y3="-1.082877"
                                 z3="6.505722"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.128736"
                                 y3="2.286455"
                                 z3="4.186662"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.53992"
                                 y3="3.38935"
                                 z3="5.190455"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6305,1.653,3.0644;2.4277,.2029,1.8261;3.9978,1.8595,3.474;2.1626,3.0409,1.7604;1.6901,2.9763,4.5341;1.9846,.1431,4.4329;-.1579,1.5908,2.7576;2.0097,-1.7904,3.0531;4.4952,.2281,1.7668;4.1064,3.5779,1.8219;3.9143,.1503,5.1749;6.3363,2.1047,3.878;3.5396,3.5008,5.1427;3.1862,4.7538,6.4254;4.1665,-.9579,3.4377;2.5781,-2.862,1.6525;2.1068,-2.9333,4.5067;.1832,-1.6597,2.7507;4.9318,-.9451,.4534;4.4288,1.9074,.7317;6.2925,.6767,2.4516;3.6894,4.6125,3.4837;4.1873,4.8887,.551;6.0099,3.4495,2.4305;3.4981,1.7825,6.2035;5.8333,.6169,5.1446;3.902,-1.0829,6.5057;8.1287,2.2865,4.1867;5.5399,3.3893,5.1905;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40662238</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00549242</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">0.00082663</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">0.00549242</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082663</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00773108</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">0.00253941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.628571"
                                 y3="1.652193"
                                 z3="3.064357"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.429879"
                                 y3="0.200085"
                                 z3="1.82959"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.999268"
                                 y3="1.856831"
                                 z3="3.473906"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.161796"
                                 y3="3.036677"
                                 z3="1.759984"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.68924"
                                 y3="2.972715"
                                 z3="4.534274"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.98728"
                                 y3="0.140157"
                                 z3="4.431222"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.158798"
                                 y3="1.592867"
                                 z3="2.758451"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.005416"
                                 y3="-1.784622"
                                 z3="3.052287"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.498286"
                                 y3="0.226734"
                                 z3="1.768013"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.105157"
                                 y3="3.575379"
                                 z3="1.82101"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.917394"
                                 y3="0.148408"
                                 z3="5.174564"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.335781"
                                 y3="2.107044"
                                 z3="3.877909"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.538549"
                                 y3="3.498196"
                                 z3="5.142995"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.186163"
                                 y3="4.752032"
                                 z3="6.425125"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.169877"
                                 y3="-0.958469"
                                 z3="3.438753"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.574227"
                                 y3="-2.856574"
                                 z3="1.651032"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.099477"
                                 y3="-2.928809"
                                 z3="4.506671"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.179775"
                                 y3="-1.651965"
                                 z3="2.748607"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.938261"
                                 y3="-0.943829"
                                 z3="0.453042"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.428925"
                                 y3="1.905599"
                                 z3="0.731614"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.294602"
                                 y3="0.677228"
                                 z3="2.452617"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.687497"
                                 y3="4.608538"
                                 z3="3.483151"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.185851"
                                 y3="4.88694"
                                 z3="0.550812"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009025"
                                 y3="3.449552"
                                 z3="2.429361"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498031"
                                 y3="1.780776"
                                 z3="6.203006"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.835298"
                                 y3="0.617904"
                                 z3="5.144531"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.907488"
                                 y3="-1.081743"
                                 z3="6.508579"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.128221"
                                 y3="2.291341"
                                 z3="4.186316"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.539082"
                                 y3="3.389706"
                                 z3="5.190839"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO21Ta7.O/c1-22(2,3)21-27(8)15-23(4)10-24(5)13-25(6,11-23,17-27)19-28(21,9,16-24)20-26(7,12-23,14-24)18-27;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1O3O1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s8s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6286,1.6522,3.0644;2.4299,.2001,1.8296;3.9993,1.8568,3.4739;2.1618,3.0367,1.76;1.6892,2.9727,4.5343;1.9873,.1402,4.4312;-.1588,1.5929,2.7585;2.0054,-1.7846,3.0523;4.4983,.2267,1.768;4.1052,3.5754,1.821;3.9174,.1484,5.1746;6.3358,2.107,3.8779;3.5385,3.4982,5.143;3.1862,4.752,6.4251;4.1699,-.9585,3.4388;2.5742,-2.8566,1.651;2.0995,-2.9288,4.5067;.1798,-1.652,2.7486;4.9383,-.9438,.453;4.4289,1.9056,.7316;6.2946,.6772,2.4526;3.6875,4.6085,3.4832;4.1859,4.8869,.5508;6.009,3.4496,2.4294;3.498,1.7808,6.203;5.8353,.6179,5.1445;3.9075,-1.0817,6.5086;8.1282,2.2913,4.1863;5.5391,3.3897,5.1908;/R:/0/N:16,17,18,14,23,7,28,27,19,22,5,29,4,24,25,20,6,26,2,21,15,8,13,10,1,12,11,9;3/E:(1,2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18,19,20)(23,24)(25,26)(27,28);/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,21.3,22.4;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40666444</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00421175</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">0.00068601</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">0.00421175</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068601</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00595993</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">0.00192742</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.627502"
                                 y3="1.65101"
                                 z3="3.06431"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.430824"
                                 y3="0.198381"
                                 z3="1.830494"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.000854"
                                 y3="1.854543"
                                 z3="3.473912"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.160962"
                                 y3="3.03346"
                                 z3="1.759117"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.688599"
                                 y3="2.969604"
                                 z3="4.534527"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.987855"
                                 y3="0.138051"
                                 z3="4.431082"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.159805"
                                 y3="1.59476"
                                 z3="2.75863"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.002914"
                                 y3="-1.77909"
                                 z3="3.051424"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.500338"
                                 y3="0.225545"
                                 z3="1.768394"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.104558"
                                 y3="3.573296"
                                 z3="1.820312"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.919364"
                                 y3="0.146676"
                                 z3="5.174381"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.335979"
                                 y3="2.107863"
                                 z3="3.877789"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.538188"
                                 y3="3.496096"
                                 z3="5.143338"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.18413"
                                 y3="4.750361"
                                 z3="6.424479"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.17409"
                                 y3="-0.957676"
                                 z3="3.439482"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.571644"
                                 y3="-2.851638"
                                 z3="1.649302"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.093517"
                                 y3="-2.923819"
                                 z3="4.507846"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.178097"
                                 y3="-1.64784"
                                 z3="2.748861"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.943202"
                                 y3="-0.942515"
                                 z3="0.452165"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.429425"
                                 y3="1.904615"
                                 z3="0.731563"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.296272"
                                 y3="0.67695"
                                 z3="2.452254"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.685907"
                                 y3="4.606623"
                                 z3="3.482807"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.183028"
                                 y3="4.885325"
                                 z3="0.550612"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009089"
                                 y3="3.450269"
                                 z3="2.428733"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.49855"
                                 y3="1.779836"
                                 z3="6.202858"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.836791"
                                 y3="0.617584"
                                 z3="5.145067"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.910622"
                                 y3="-1.080925"
                                 z3="6.510933"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.127967"
                                 y3="2.293384"
                                 z3="4.186198"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.539157"
                                 y3="3.39016"
                                 z3="5.191744"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO18Ta6.O3Ta.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;1-4(2)3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1OO1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6275,1.651,3.0643;2.4308,.1984,1.8305;4.0009,1.8545,3.4739;2.161,3.0335,1.7591;1.6886,2.9696,4.5345;1.9879,.1381,4.4311;-.1598,1.5948,2.7586;2.0029,-1.7791,3.0514;4.5003,.2255,1.7684;4.1046,3.5733,1.8203;3.9194,.1467,5.1744;6.336,2.1079,3.8778;3.5382,3.4961,5.1433;3.1841,4.7504,6.4245;4.1741,-.9577,3.4395;2.5716,-2.8516,1.6493;2.0935,-2.9238,4.5078;.1781,-1.6478,2.7489;4.9432,-.9425,.4522;4.4294,1.9046,.7316;6.2963,.677,2.4523;3.6859,4.6066,3.4828;4.183,4.8853,.5506;6.0091,3.4503,2.4287;3.4985,1.7798,6.2029;5.8368,.6176,5.1451;3.9106,-1.0809,6.5109;8.128,2.2934,4.1862;5.5392,3.3902,5.1917;/R:/0/N:7,14,23,27,19,28,5,4,6,2,22,25,20,15,29,24,26,21,1,13,10,11,9,12;16,17,18,8;3/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20,21,22,23,24);(1,2,3);/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40669296</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200677</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">0.00041266</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">0.00200677</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041266</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329254</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">0.00076728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.627363"
                                 y3="1.650364"
                                 z3="3.064395"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.430499"
                                 y3="0.197907"
                                 z3="1.829632"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.001255"
                                 y3="1.853635"
                                 z3="3.47393"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.160632"
                                 y3="3.032668"
                                 z3="1.758638"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.688492"
                                 y3="2.968615"
                                 z3="4.534659"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.987058"
                                 y3="0.137554"
                                 z3="4.431786"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.160268"
                                 y3="1.595419"
                                 z3="2.758473"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.002732"
                                 y3="-1.776369"
                                 z3="3.051199"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.500372"
                                 y3="0.224977"
                                 z3="1.768002"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.104568"
                                 y3="3.572555"
                                 z3="1.820061"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.919345"
                                 y3="0.14599"
                                 z3="5.174561"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.336265"
                                 y3="2.107179"
                                 z3="3.877682"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.538379"
                                 y3="3.495552"
                                 z3="5.143564"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.18227"
                                 y3="4.749806"
                                 z3="6.42403"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.176117"
                                 y3="-0.956651"
                                 z3="3.439721"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.57217"
                                 y3="-2.849426"
                                 z3="1.649439"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.094062"
                                 y3="-2.920526"
                                 z3="4.50843"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.177948"
                                 y3="-1.64721"
                                 z3="2.74938"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.944091"
                                 y3="-0.942157"
                                 z3="0.451323"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.429676"
                                 y3="1.904541"
                                 z3="0.731552"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.296464"
                                 y3="0.676517"
                                 z3="2.451429"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.685406"
                                 y3="4.60656"
                                 z3="3.482778"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.181605"
                                 y3="4.884808"
                                 z3="0.550553"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009286"
                                 y3="3.450425"
                                 z3="2.428896"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.498968"
                                 y3="1.779757"
                                 z3="6.202997"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.836849"
                                 y3="0.61684"
                                 z3="5.145565"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.910489"
                                 y3="-1.080884"
                                 z3="6.511576"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.127994"
                                 y3="2.292319"
                                 z3="4.186215"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.539535"
                                 y3="3.390124"
                                 z3="5.192146"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO18Ta6.O3Ta.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;1-4(2)3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1OO1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6274,1.6504,3.0644;2.4305,.1979,1.8296;4.0013,1.8536,3.4739;2.1606,3.0327,1.7586;1.6885,2.9686,4.5347;1.9871,.1376,4.4318;-.1603,1.5954,2.7585;2.0027,-1.7764,3.0512;4.5004,.225,1.768;4.1046,3.5726,1.8201;3.9193,.146,5.1746;6.3363,2.1072,3.8777;3.5384,3.4956,5.1436;3.1823,4.7498,6.424;4.1761,-.9567,3.4397;2.5722,-2.8494,1.6494;2.0941,-2.9205,4.5084;.1779,-1.6472,2.7494;4.9441,-.9422,.4513;4.4297,1.9045,.7316;6.2965,.6765,2.4514;3.6854,4.6066,3.4828;4.1816,4.8848,.5506;6.0093,3.4504,2.4289;3.499,1.7798,6.203;5.8368,.6168,5.1456;3.9105,-1.0809,6.5116;8.128,2.2923,4.1862;5.5395,3.3901,5.1921;/R:/0/N:7,14,23,27,19,28,5,4,6,2,22,25,20,15,29,24,26,21,1,13,10,11,9,12;16,17,18,8;3/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20,21,22,23,24);(1,2,3);/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40668656</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103612</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">0.00026261</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">0.00103612</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026261</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00339782</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">0.00078270</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Ta"
                                 id="a1"
                                 x3="1.627312"
                                 y3="1.650039"
                                 z3="3.06461"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.429881"
                                 y3="0.19736"
                                 z3="1.82898"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.001361"
                                 y3="1.853298"
                                 z3="3.473984"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.160498"
                                 y3="3.032543"
                                 z3="1.758551"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.688591"
                                 y3="2.968345"
                                 z3="4.534645"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.986321"
                                 y3="0.137368"
                                 z3="4.432164"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.160309"
                                 y3="1.594968"
                                 z3="2.758395"/>
                           <atom elementType="Ta"
                                 id="a8"
                                 x3="2.00241"
                                 y3="-1.773787"
                                 z3="3.051124"/>
                           <atom elementType="Ta"
                                 id="a9"
                                 x3="4.500035"
                                 y3="0.224438"
                                 z3="1.767763"/>
                           <atom elementType="Ta"
                                 id="a10"
                                 x3="4.104724"
                                 y3="3.572198"
                                 z3="1.819936"/>
                           <atom elementType="Ta"
                                 id="a11"
                                 x3="3.919047"
                                 y3="0.145542"
                                 z3="5.174752"/>
                           <atom elementType="Ta"
                                 id="a12"
                                 x3="6.336456"
                                 y3="2.106407"
                                 z3="3.877628"/>
                           <atom elementType="Ta"
                                 id="a13"
                                 x3="3.538755"
                                 y3="3.495533"
                                 z3="5.143826"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.180859"
                                 y3="4.749584"
                                 z3="6.423933"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="4.177639"
                                 y3="-0.955992"
                                 z3="3.439959"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.573609"
                                 y3="-2.847215"
                                 z3="1.650461"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.097203"
                                 y3="-2.917129"
                                 z3="4.508136"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.176994"
                                 y3="-1.647366"
                                 z3="2.74897"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="4.94342"
                                 y3="-0.94293"
                                 z3="0.451211"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="4.429604"
                                 y3="1.90439"
                                 z3="0.731657"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.296356"
                                 y3="0.676576"
                                 z3="2.450756"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.685123"
                                 y3="4.606503"
                                 z3="3.482789"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="4.180968"
                                 y3="4.884396"
                                 z3="0.55034"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.009259"
                                 y3="3.450314"
                                 z3="2.429343"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="3.499204"
                                 y3="1.779669"
                                 z3="6.203028"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="5.836584"
                                 y3="0.616645"
                                 z3="5.146077"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.90969"
                                 y3="-1.081643"
                                 z3="6.51127"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="8.128228"
                                 y3="2.290751"
                                 z3="4.186255"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="5.539801"
                                 y3="3.390083"
                                 z3="5.192073"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="O22Ta7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1618.6220999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/22O.7Ta/rO18Ta6.O3Ta.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;1-4(2)3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1OO1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6273,1.65,3.0646;2.4299,.1974,1.829;4.0014,1.8533,3.474;2.1605,3.0325,1.7586;1.6886,2.9683,4.5346;1.9863,.1374,4.4322;-.1603,1.595,2.7584;2.0024,-1.7738,3.0511;4.5,.2244,1.7678;4.1047,3.5722,1.8199;3.919,.1455,5.1748;6.3365,2.1064,3.8776;3.5388,3.4955,5.1438;3.1809,4.7496,6.4239;4.1776,-.956,3.44;2.5736,-2.8472,1.6505;2.0972,-2.9171,4.5081;.177,-1.6474,2.749;4.9434,-.9429,.4512;4.4296,1.9044,.7317;6.2964,.6766,2.4508;3.6851,4.6065,3.4828;4.181,4.8844,.5503;6.0093,3.4503,2.4293;3.4992,1.7797,6.203;5.8366,.6166,5.1461;3.9097,-1.0816,6.5113;8.1282,2.2908,4.1863;5.5398,3.3901,5.1921;/R:/0/N:7,14,23,27,19,28,5,4,6,2,22,25,20,15,29,24,26,21,1,13,10,11,9,12;16,17,18,8;3/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20,21,22,23,24);(1,2,3);/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-10.40665875</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061394</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">0.00019098</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">0.00061394</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00019098</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126800</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">0.00034594</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">-9</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Ta O O O O O O Ta Ta Ta Ta Ta Ta O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 180.94799600 180.94799600 180.94799600 180.94799600 180.94799600 180.94799600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</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">23230.4674 35911.3966 35914.0918</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">48.017</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">38.635</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">124.032</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">210.684</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">62.205</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">63.983</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">119.876</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">125.838</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">7840.20</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">593.72</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">8730.06</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.821903</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="81">-71.321 46.520 47.588 95.563 100.940 101.306 107.515 112.449 114.857 117.916 117.950 139.245 139.568 142.760 153.731 154.066 155.217 175.293 180.962 181.518 183.134 183.558 186.768 191.355 192.286 192.775 201.126 201.760 201.900 203.154 212.213 215.751 216.241 248.785 249.519 284.614 285.691 303.710 309.202 309.771 313.906 365.274 365.354 367.182 380.834 381.477 395.266 420.275 424.906 425.899 446.720 448.359 448.609 454.235 474.358 474.421 482.703 483.642 486.936 490.917 502.527 508.956 509.337 510.151 515.082 515.601 529.147 641.259 641.743 675.623 684.300 685.490 696.950 697.531 787.668 788.127 789.120 796.431 799.236 799.831 825.626</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="29">Ta O O O O O O Ta Ta Ta Ta Ta Ta O O O O O O O O O O O O O O O O</array>
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                            dictRef="cc:dipole"
                            size="81"
                            units="nonsi2:1e-40.esu2.cm2">0.220599 56.002910 42.216593 6.810219 20.353625 22.428624 0.048631 370.442705 338.750788 9.777791 9.087732 373.000368 364.602858 413.622523 0.055401 0.118895 0.654479 63.456171 32.830662 19.290725 435.541479 411.010152 1.629260 206.428313 257.912643 232.193744 131.850838 106.422031 244.528683 244.293987 407.243540 0.645616 3.537796 58.195550 50.033724 184.223180 183.174863 7256.070566 399.258136 356.807403 2055.404372 11233.009317 11302.371778 17597.304198 4072.608969 3973.063406 792.668199 1.853058 321.512326 284.313896 2801.139640 6.190041 6.873462 0.469678 18.762411 13.456303 1.205578 1.579292 0.172022 9.163865 1234.876983 2836.078747 2957.521718 1085.514945 93.190000 179.477292 5.138135 13422.788771 13477.414239 18990.726168 7729.735924 7630.056082 234.294783 218.148269 185.727457 619.340351 748.192888 1487.852175 2072.375984 2094.353523 248.792630</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="81"
                            units="nonsi2:km.mole-1">-0.003944 0.653029 0.503567 0.163128 0.514973 0.569526 0.001311 10.441264 9.752495 0.288996 0.268677 13.018683 12.755083 14.800883 0.002135 0.004591 0.025463 2.788151 1.489173 0.877701 19.992955 18.910553 0.076273 9.901187 12.430779 11.219638 6.647046 5.382015 12.374953 12.439869 21.662244 0.034914 0.191756 3.629047 3.129286 13.142502 13.117202 552.381093 30.943795 27.704607 161.724394 1028.474304 1035.049540 1619.591897 388.764675 379.902286 78.534317 0.195209 34.242778 30.351665 313.652228 0.695660 0.772897 0.053476 2.230864 1.600176 0.145866 0.191454 0.020996 1.127626 155.546702 361.806877 377.581987 138.807418 12.031618 23.195355 0.681490 2157.518632 2167.934254 3216.057866 1325.834188 1311.013207 40.930072 38.141098 36.668836 122.349861 147.990739 297.020239 415.165978 419.880849 51.487150</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-71.321</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">55.122</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">-0.001</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">-0.002</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">-0.001</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">0.007</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">0.00204402</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">17.776406</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">23230.4674 35911.3966 35914.0918</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">48.017</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">38.635</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">128.656</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">215.309</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">62.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">64.579</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">121.852</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">127.813</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="1.627312"
                        y3="1.650039"
                        z3="3.06461"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.429881"
                        y3="0.19736"
                        z3="1.82898"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.001361"
                        y3="1.853298"
                        z3="3.473984"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.160498"
                        y3="3.032543"
                        z3="1.758551"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.688591"
                        y3="2.968345"
                        z3="4.534645"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.986321"
                        y3="0.137368"
                        z3="4.432164"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.160309"
                        y3="1.594968"
                        z3="2.758395"/>
                  <atom elementType="Ta"
                        id="a8"
                        x3="2.00241"
                        y3="-1.773787"
                        z3="3.051124"/>
                  <atom elementType="Ta"
                        id="a9"
                        x3="4.500035"
                        y3="0.224438"
                        z3="1.767763"/>
                  <atom elementType="Ta"
                        id="a10"
                        x3="4.104724"
                        y3="3.572198"
                        z3="1.819936"/>
                  <atom elementType="Ta"
                        id="a11"
                        x3="3.919047"
                        y3="0.145542"
                        z3="5.174752"/>
                  <atom elementType="Ta"
                        id="a12"
                        x3="6.336456"
                        y3="2.106407"
                        z3="3.877628"/>
                  <atom elementType="Ta"
                        id="a13"
                        x3="3.538755"
                        y3="3.495533"
                        z3="5.143826"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.180859"
                        y3="4.749584"
                        z3="6.423933"/>
                  <atom elementType="O"
                        id="a15"
                        x3="4.177639"
                        y3="-0.955992"
                        z3="3.439959"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.573609"
                        y3="-2.847215"
                        z3="1.650461"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.097203"
                        y3="-2.917129"
                        z3="4.508136"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.176994"
                        y3="-1.647366"
                        z3="2.74897"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.94342"
                        y3="-0.94293"
                        z3="0.451211"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.429604"
                        y3="1.90439"
                        z3="0.731657"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.296356"
                        y3="0.676576"
                        z3="2.450756"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.685123"
                        y3="4.606503"
                        z3="3.482789"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.180968"
                        y3="4.884396"
                        z3="0.55034"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.009259"
                        y3="3.450314"
                        z3="2.429343"/>
                  <atom elementType="O"
                        id="a25"
                        x3="3.499204"
                        y3="1.779669"
                        z3="6.203028"/>
                  <atom elementType="O"
                        id="a26"
                        x3="5.836584"
                        y3="0.616645"
                        z3="5.146077"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.90969"
                        y3="-1.081643"
                        z3="6.51127"/>
                  <atom elementType="O"
                        id="a28"
                        x3="8.128228"
                        y3="2.290751"
                        z3="4.186255"/>
                  <atom elementType="O"
                        id="a29"
                        x3="5.539801"
                        y3="3.390083"
                        z3="5.192073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="O22Ta7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1618.6220999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/22O.7Ta/rO18Ta6.O3Ta.O/c1-19-7-20(2)11-21(3,8-19)13-23(5,10-19)14-22(4,9-19,12-20)17-24(6,15-20,16-21)18-23;1-4(2)3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;8;9;10;11;12;13/rA:29nTaOO0OOOO1TaTaTaTaTaTaO1OO1O1O1O1OOOO1OOOO1O1O/rB:s1;;s1;s1;s1;s1;;s2;s4;s6;;s5;s13;s9s11;s8;s8;s8;s9;s9s10;s9s12;s10s13;s10;s10s12;s11s13;s11s12;s11;s12;s12s13;/rC:1.6273,1.65,3.0646;2.4299,.1974,1.829;4.0014,1.8533,3.474;2.1605,3.0325,1.7586;1.6886,2.9683,4.5346;1.9863,.1374,4.4322;-.1603,1.595,2.7584;2.0024,-1.7738,3.0511;4.5,.2244,1.7678;4.1047,3.5722,1.8199;3.919,.1455,5.1748;6.3365,2.1064,3.8776;3.5388,3.4955,5.1438;3.1809,4.7496,6.4239;4.1776,-.956,3.44;2.5736,-2.8472,1.6505;2.0972,-2.9171,4.5081;.177,-1.6474,2.749;4.9434,-.9429,.4512;4.4296,1.9044,.7317;6.2964,.6766,2.4508;3.6851,4.6065,3.4828;4.181,4.8844,.5503;6.0093,3.4503,2.4293;3.4992,1.7797,6.203;5.8366,.6166,5.1461;3.9097,-1.0816,6.5113;8.1282,2.2908,4.1863;5.5398,3.3901,5.1921;/R:/0/N:7,14,23,27,19,28,5,4,6,2,22,25,20,15,29,24,26,21,1,13,10,11,9,12;16,17,18,8;3/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20,21,22,23,24);(1,2,3);/CRV:1.1,2.1,3.1,4.1,5.1,6.1;1.1,2.1,3.1,4.3;</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">156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175</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">-4.563 -4.492 -4.492 -4.426 -4.197 -4.197 -4.117 -3.744 -3.742 -3.570 0.287 0.321 0.321 0.535 0.686 0.745 0.745 0.824 0.826 1.139</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">0.00000000032581</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00023028782761</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00016321595857</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Ta O O O O O O Ta Ta Ta Ta Ta Ta O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">2.0939 -1.1127 -1.2103 -1.0533 -1.0534 -1.1128 -0.9862 1.7472 2.0941 2.0566 2.0945 2.0564 2.0567 -1.0138 -1.1130 -1.0554 -1.0552 -1.0549 -0.9862 -1.0535 -1.0535 -1.0547 -1.0139 -1.0549 -1.0535 -1.0535 -0.9861 -1.0141 -1.0547</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="29">2.1529 1.9248 1.9123 1.9253 1.9252 1.9248 1.9305 2.2165 2.1527 2.1353 2.1527 2.1356 2.1352 1.9289 1.9248 1.9233 1.9233 1.9233 1.9305 1.9253 1.9253 1.9248 1.9289 1.9249 1.9253 1.9253 1.9305 1.9289 1.9249</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="29">6.0851 5.1626 5.2743 5.1027 5.1029 5.1628 5.0320 6.1408 6.0852 6.1082 6.0852 6.1082 6.1083 5.0627 5.1630 5.1117 5.1114 5.1111 5.0322 5.1029 5.1030 5.1054 5.0627 5.1056 5.1029 5.1030 5.0321 5.0629 5.1053</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="29">2.6338 0.0252 0.0238 0.0253 0.0253 0.0252 0.0236 2.8638 2.6335 2.6647 2.6332 2.6646 2.6646 0.0223 0.0252 0.0204 0.0205 0.0205 0.0236 0.0253 0.0252 0.0244 0.0223 0.0245 0.0253 0.0252 0.0236 0.0223 0.0244</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="29">14.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0317 14.0344 14.0352 14.0344 14.0352 14.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="29">Ta O O O O O O Ta Ta Ta Ta Ta Ta O O O O O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="29">2.296221 -1.133178 -1.195875 -1.112743 -1.112883 -1.133482 -1.111359 2.207221 2.296253 2.303237 2.296368 2.303301 2.303298 -1.139624 -1.133862 -1.207868 -1.207628 -1.207259 -1.111732 -1.112729 -1.113113 -1.118678 -1.139683 -1.118576 -1.112651 -1.113076 -1.111537 -1.139760 -1.118605</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="29">1.818111 -0.844548 -0.422233 -0.973125 -0.973445 -0.844954 -1.064602 1.792766 1.818028 1.820926 1.818041 1.821213 1.820992 -1.094791 -0.846003 -1.174067 -1.174009 -1.173535 -1.065073 -0.973191 -0.974297 -0.970037 -1.094808 -0.970087 -0.973025 -0.974101 -1.064920 -1.094925 -0.970299</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="29">1.895356 -0.977492 -0.606189 -1.022417 -1.022660 -0.975997 -0.996825 1.897157 1.915636 1.931077 1.910397 1.913231 1.933088 -1.050243 -0.969600 -1.165744 -1.169676 -1.168480 -1.008554 -1.018125 -1.020865 -1.023237 -1.049801 -1.030972 -1.018400 -1.024943 -1.002822 -1.041934 -1.030968</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-151.83626109 -42.00248724 -145.69922492</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">214.58500241</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-177.93311994 -249.27328761 -580.56972809 264.08654994 -175.82166522 -86.15343001</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-194.5633</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">237.3433</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">55.2374</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-267.4698</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-113.7272</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-283.1796</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr03-2021 20:20:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr03-2021 20:20:37  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr03-2021 20:20:38  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Apr03-2021 20:20:39  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">Apr03-2021 20:20:40  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-9</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.38036574</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.39253529</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40013413</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40261547</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40351900</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40531340</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40576472</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40625523</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40642578</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40653684</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40656483</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40662238</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40666444</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40669296</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40668656</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-10.40665875</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
