<?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">Sep14-2020 10:53:33</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Vanadium (TZP, 2p 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="O"
                        id="a1"
                        x3="5.1139"
                        y3="7.2630"
                        z3="10.8913"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.2641"
                        y3="4.9486"
                        z3="12.0820"/>
                  <atom elementType="V" id="a3" x3="4.7204" y3="6.8033" z3="6.5513"/>
                  <atom elementType="O" id="a4" x3="7.9166" y3="4.5833" z3="8.3302"/>
                  <atom elementType="O" id="a5" x3="6.0628" y3="5.5710" z3="6.7254"/>
                  <atom elementType="O" id="a6" x3="5.3388" y3="8.2879" z3="7.2469"/>
                  <atom elementType="O" id="a7" x3="4.7060" y3="6.9747" z3="4.9346"/>
                  <atom elementType="V" id="a8" x3="6.5501" y3="5.4503" z3="8.4937"/>
                  <atom elementType="O" id="a9" x3="1.0346" y3="7.2939" z3="8.6715"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.5605"
                        y3="6.1444"
                        z3="8.5719"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.8667"
                        y3="4.6504"
                        z3="9.9982"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.4619"
                        y3="8.4636"
                        z3="9.1502"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.9185"
                        y3="6.8070"
                        z3="6.8809"/>
                  <atom elementType="V"
                        id="a14"
                        x3="5.3572"
                        y3="8.0953"
                        z3="9.1670"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.6328"
                        y3="6.9922"
                        z3="8.6858"/>
                  <atom elementType="O"
                        id="a16"
                        x3="6.9874"
                        y3="7.0751"
                        z3="8.9793"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.9438"
                        y3="9.5277"
                        z3="9.6074"/>
                  <atom elementType="V"
                        id="a18"
                        x3="4.4686"
                        y3="5.6542"
                        z3="10.6311"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.7149"
                        y3="5.8913"
                        z3="10.1532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="O14V5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.6991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1139,7.263,10.8913;4.2641,4.9486,12.082;4.7204,6.8033,6.5513;7.9166,4.5833,8.3302;6.0628,5.571,6.7254;5.3388,8.2879,7.2469;4.706,6.9747,4.9346;6.5501,5.4503,8.4937;1.0346,7.2939,8.6715;4.5605,6.1444,8.5719;5.8667,4.6504,9.9982;3.4619,8.4636,9.1502;2.9185,6.807,6.8809;5.3572,8.0953,9.167;2.6328,6.9922,8.6858;6.9874,7.0751,8.9793;5.9438,9.5277,9.6074;4.4686,5.6542,10.6311;2.7149,5.8913,10.1532;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="1776" startLine="1774">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="1780" startLine="1778">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="1789" startLine="1782">
                     <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="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">Sep14-2020 10:53:32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep14-2020 10:53:31</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">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</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">-6.07936428</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03145546</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">0.01191325</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">0.03145546</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01191325</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02350540</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">0.00815428</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="O"
                                 id="a1"
                                 x3="5.116648"
                                 y3="7.26884"
                                 z3="10.898253"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.260415"
                                 y3="4.93694"
                                 z3="12.101895"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.719837"
                                 y3="6.802489"
                                 z3="6.546473"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.93521"
                                 y3="4.569171"
                                 z3="8.327583"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.067325"
                                 y3="5.56463"
                                 z3="6.71698"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.342357"
                                 y3="8.296764"
                                 z3="7.244429"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.70511"
                                 y3="6.97501"
                                 z3="4.911092"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.553329"
                                 y3="5.446592"
                                 z3="8.492898"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.011138"
                                 y3="7.296183"
                                 z3="8.670964"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.560371"
                                 y3="6.144034"
                                 z3="8.571285"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.870345"
                                 y3="4.640444"
                                 z3="10.002698"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.460193"
                                 y3="8.4729"
                                 z3="9.153197"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.910213"
                                 y3="6.805753"
                                 z3="6.873064"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.358683"
                                 y3="8.098938"
                                 z3="9.168076"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.627753"
                                 y3="6.991695"
                                 z3="8.685402"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.995208"
                                 y3="7.080794"
                                 z3="8.981224"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.95252"
                                 y3="9.548666"
                                 z3="9.613742"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.467364"
                                 y3="5.650918"
                                 z3="10.634389"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.70569"
                                 y3="5.886185"
                                 z3="10.158257"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1166,7.2688,10.8983;4.2604,4.9369,12.1019;4.7198,6.8025,6.5465;7.9352,4.5692,8.3276;6.0673,5.5646,6.717;5.3424,8.2968,7.2444;4.7051,6.975,4.9111;6.5533,5.4466,8.4929;1.0111,7.2962,8.671;4.5604,6.144,8.5713;5.8703,4.6404,10.0027;3.4602,8.4729,9.1532;2.9102,6.8058,6.8731;5.3587,8.0989,9.1681;2.6278,6.9917,8.6854;6.9952,7.0808,8.9812;5.9525,9.5487,9.6137;4.4674,5.6509,10.6344;2.7057,5.8862,10.1583;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08245968</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02060301</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">0.00636547</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">0.02060301</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00636547</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00667501</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">0.00345692</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="O"
                                 id="a1"
                                 x3="5.118121"
                                 y3="7.271541"
                                 z3="10.902951"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259368"
                                 y3="4.933899"
                                 z3="12.107419"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.719553"
                                 y3="6.802294"
                                 z3="6.54194"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.940584"
                                 y3="4.565387"
                                 z3="8.327056"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.070121"
                                 y3="5.56049"
                                 z3="6.711656"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.344368"
                                 y3="8.301887"
                                 z3="7.242018"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.704891"
                                 y3="6.974806"
                                 z3="4.904513"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.556778"
                                 y3="5.443584"
                                 z3="8.492324"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.004463"
                                 y3="7.296937"
                                 z3="8.671021"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.560634"
                                 y3="6.144793"
                                 z3="8.570996"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.872538"
                                 y3="4.634022"
                                 z3="10.00546"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.458219"
                                 y3="8.478272"
                                 z3="9.155074"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.904928"
                                 y3="6.804968"
                                 z3="6.868073"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.360352"
                                 y3="8.102968"
                                 z3="9.169273"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.623031"
                                 y3="6.991836"
                                 z3="8.685251"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.000449"
                                 y3="7.083517"
                                 z3="8.982159"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.955104"
                                 y3="9.554747"
                                 z3="9.615536"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.466407"
                                 y3="5.64822"
                                 z3="10.637804"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.6998"
                                 y3="5.882776"
                                 z3="10.161378"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1181,7.2715,10.903;4.2594,4.9339,12.1074;4.7196,6.8023,6.5419;7.9406,4.5654,8.3271;6.0701,5.5605,6.7117;5.3444,8.3019,7.242;4.7049,6.9748,4.9045;6.5568,5.4436,8.4923;1.0045,7.2969,8.671;4.5606,6.1448,8.571;5.8725,4.634,10.0055;3.4582,8.4783,9.1551;2.9049,6.805,6.8681;5.3604,8.103,9.1693;2.623,6.9918,8.6853;7.0004,7.0835,8.9822;5.9551,9.5547,9.6155;4.4664,5.6482,10.6378;2.6998,5.8828,10.1614;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08306335</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02104852</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">0.00580700</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">0.02104852</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00580700</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00778341</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">0.00367731</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="O"
                                 id="a1"
                                 x3="5.119023"
                                 y3="7.272335"
                                 z3="10.90804"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.258933"
                                 y3="4.932804"
                                 z3="12.111659"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.719251"
                                 y3="6.802413"
                                 z3="6.534543"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.945144"
                                 y3="4.563747"
                                 z3="8.327239"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.073016"
                                 y3="5.55625"
                                 z3="6.706288"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.345896"
                                 y3="8.305946"
                                 z3="7.238148"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.705057"
                                 y3="6.974943"
                                 z3="4.900005"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.562837"
                                 y3="5.439034"
                                 z3="8.491551"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.9998"
                                 y3="7.298574"
                                 z3="8.671611"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.561236"
                                 y3="6.146477"
                                 z3="8.57064"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.874572"
                                 y3="4.627313"
                                 z3="10.008103"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.454668"
                                 y3="8.482528"
                                 z3="9.156882"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.899504"
                                 y3="6.804351"
                                 z3="6.863023"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.363273"
                                 y3="8.110032"
                                 z3="9.171351"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.615248"
                                 y3="6.99262"
                                 z3="8.685188"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.006073"
                                 y3="7.084492"
                                 z3="8.982619"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.95742"
                                 y3="9.559988"
                                 z3="9.616964"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.464983"
                                 y3="5.644101"
                                 z3="10.64371"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.693775"
                                 y3="5.878995"
                                 z3="10.164335"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.119,7.2723,10.908;4.2589,4.9328,12.1117;4.7193,6.8024,6.5345;7.9451,4.5637,8.3272;6.073,5.5563,6.7063;5.3459,8.3059,7.2381;4.7051,6.9749,4.9;6.5628,5.439,8.4916;.9998,7.2986,8.6716;4.5612,6.1465,8.5706;5.8746,4.6273,10.0081;3.4547,8.4825,9.1569;2.8995,6.8044,6.863;5.3633,8.11,9.1714;2.6152,6.9926,8.6852;7.0061,7.0845,8.9826;5.9574,9.56,9.617;4.465,5.6441,10.6437;2.6938,5.879,10.1643;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08352957</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01160014</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">0.00288794</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">0.01160014</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00288794</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00429715</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">0.00161143</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="O"
                                 id="a1"
                                 x3="5.118379"
                                 y3="7.270081"
                                 z3="10.908249"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259096"
                                 y3="4.933193"
                                 z3="12.114316"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.719144"
                                 y3="6.802649"
                                 z3="6.530596"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.948139"
                                 y3="4.563882"
                                 z3="8.327644"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.073428"
                                 y3="5.55634"
                                 z3="6.706199"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.345291"
                                 y3="8.304656"
                                 z3="7.236603"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.70541"
                                 y3="6.975732"
                                 z3="4.897914"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.566374"
                                 y3="5.436711"
                                 z3="8.491208"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.99763"
                                 y3="7.300561"
                                 z3="8.672203"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.561496"
                                 y3="6.147216"
                                 z3="8.570375"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.87447"
                                 y3="4.627021"
                                 z3="10.008043"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.452996"
                                 y3="8.481123"
                                 z3="9.156789"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.899283"
                                 y3="6.804861"
                                 z3="6.862961"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.364948"
                                 y3="8.114065"
                                 z3="9.17251"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.61095"
                                 y3="6.993322"
                                 z3="8.685253"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.006356"
                                 y3="7.082475"
                                 z3="8.98211"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.958472"
                                 y3="9.562406"
                                 z3="9.61758"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.464266"
                                 y3="5.641956"
                                 z3="10.647095"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.693582"
                                 y3="5.878696"
                                 z3="10.164251"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1184,7.2701,10.9082;4.2591,4.9332,12.1143;4.7191,6.8026,6.5306;7.9481,4.5639,8.3276;6.0734,5.5563,6.7062;5.3453,8.3047,7.2366;4.7054,6.9757,4.8979;6.5664,5.4367,8.4912;.9976,7.3006,8.6722;4.5615,6.1472,8.5704;5.8745,4.627,10.008;3.453,8.4811,9.1568;2.8993,6.8049,6.863;5.3649,8.1141,9.1725;2.6109,6.9933,8.6853;7.0064,7.0825,8.9821;5.9585,9.5624,9.6176;4.4643,5.642,10.6471;2.6936,5.8787,10.1643;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08367467</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00388677</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">0.00111434</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">0.00388677</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111434</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00438448</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">0.00187391</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="O"
                                 id="a1"
                                 x3="5.117315"
                                 y3="7.267279"
                                 z3="10.905989"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259125"
                                 y3="4.932873"
                                 z3="12.118495"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.718971"
                                 y3="6.802581"
                                 z3="6.528151"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.952523"
                                 y3="4.563216"
                                 z3="8.327797"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.073382"
                                 y3="5.558543"
                                 z3="6.708099"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.343974"
                                 y3="8.301582"
                                 z3="7.236753"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.705649"
                                 y3="6.976626"
                                 z3="4.894337"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.568685"
                                 y3="5.435022"
                                 z3="8.490936"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.993913"
                                 y3="7.302945"
                                 z3="8.672674"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.561251"
                                 y3="6.146646"
                                 z3="8.569818"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.873863"
                                 y3="4.629423"
                                 z3="10.007206"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.452867"
                                 y3="8.477798"
                                 z3="9.155987"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.900997"
                                 y3="6.806457"
                                 z3="6.864809"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.365994"
                                 y3="8.116567"
                                 z3="9.173176"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.608034"
                                 y3="6.993672"
                                 z3="8.685271"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.004119"
                                 y3="7.079997"
                                 z3="8.98143"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.959718"
                                 y3="9.565279"
                                 z3="9.618428"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.463726"
                                 y3="5.640314"
                                 z3="10.649267"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.695603"
                                 y3="5.880124"
                                 z3="10.163278"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1173,7.2673,10.906;4.2591,4.9329,12.1185;4.719,6.8026,6.5282;7.9525,4.5632,8.3278;6.0734,5.5585,6.7081;5.344,8.3016,7.2368;4.7056,6.9766,4.8943;6.5687,5.435,8.4909;.9939,7.3029,8.6727;4.5613,6.1466,8.5698;5.8739,4.6294,10.0072;3.4529,8.4778,9.156;2.901,6.8065,6.8648;5.366,8.1166,9.1732;2.608,6.9937,8.6853;7.0041,7.08,8.9814;5.9597,9.5653,9.6184;4.4637,5.6403,10.6493;2.6956,5.8801,10.1633;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08374791</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103445</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">0.00042905</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">0.00103445</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042905</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094934</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">0.00039555</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="O"
                                 id="a1"
                                 x3="5.117221"
                                 y3="7.267159"
                                 z3="10.905179"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259107"
                                 y3="4.932715"
                                 z3="12.119133"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.718848"
                                 y3="6.802321"
                                 z3="6.527885"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.953218"
                                 y3="4.563017"
                                 z3="8.327797"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.073889"
                                 y3="5.559303"
                                 z3="6.708316"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.343818"
                                 y3="8.301205"
                                 z3="7.237295"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.705575"
                                 y3="6.976491"
                                 z3="4.893814"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.568897"
                                 y3="5.434583"
                                 z3="8.49082"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.993272"
                                 y3="7.303261"
                                 z3="8.67272"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.560871"
                                 y3="6.145697"
                                 z3="8.5694"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.874085"
                                 y3="4.629981"
                                 z3="10.007348"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.453386"
                                 y3="8.477338"
                                 z3="9.155881"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.901176"
                                 y3="6.807367"
                                 z3="6.86505"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.366069"
                                 y3="8.116747"
                                 z3="9.173184"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.607574"
                                 y3="6.993507"
                                 z3="8.685207"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.003408"
                                 y3="7.080009"
                                 z3="8.981431"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.959881"
                                 y3="9.565681"
                                 z3="9.618558"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.463564"
                                 y3="5.639841"
                                 z3="10.649442"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.69585"
                                 y3="5.88072"
                                 z3="10.16344"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1172,7.2672,10.9052;4.2591,4.9327,12.1191;4.7188,6.8023,6.5279;7.9532,4.563,8.3278;6.0739,5.5593,6.7083;5.3438,8.3012,7.2373;4.7056,6.9765,4.8938;6.5689,5.4346,8.4908;.9933,7.3033,8.6727;4.5609,6.1457,8.5694;5.8741,4.63,10.0073;3.4534,8.4773,9.1559;2.9012,6.8074,6.8651;5.3661,8.1167,9.1732;2.6076,6.9935,8.6852;7.0034,7.08,8.9814;5.9599,9.5657,9.6186;4.4636,5.6398,10.6494;2.6959,5.8807,10.1634;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08375754</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111217</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">0.00033359</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">0.00111217</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033359</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252575</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">0.00077715</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="O"
                                 id="a1"
                                 x3="5.117092"
                                 y3="7.267178"
                                 z3="10.90365"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259141"
                                 y3="4.932602"
                                 z3="12.119737"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.718611"
                                 y3="6.801764"
                                 z3="6.527654"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.953868"
                                 y3="4.562674"
                                 z3="8.327785"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.0754"
                                 y3="5.560924"
                                 z3="6.708412"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.34362"
                                 y3="8.300747"
                                 z3="7.238427"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.705374"
                                 y3="6.975975"
                                 z3="4.893485"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.569108"
                                 y3="5.433831"
                                 z3="8.490598"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.99264"
                                 y3="7.303591"
                                 z3="8.672794"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.559862"
                                 y3="6.143171"
                                 z3="8.568321"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.874902"
                                 y3="4.630949"
                                 z3="10.008005"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.454495"
                                 y3="8.476683"
                                 z3="9.155735"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.901224"
                                 y3="6.809545"
                                 z3="6.865216"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.366115"
                                 y3="8.116891"
                                 z3="9.173114"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.606899"
                                 y3="6.993092"
                                 z3="8.685057"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.002117"
                                 y3="7.08031"
                                 z3="8.981514"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.959958"
                                 y3="9.566025"
                                 z3="9.618679"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.463274"
                                 y3="5.638981"
                                 z3="10.64955"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.696009"
                                 y3="5.882011"
                                 z3="10.164168"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1171,7.2672,10.9037;4.2591,4.9326,12.1197;4.7186,6.8018,6.5277;7.9539,4.5627,8.3278;6.0754,5.5609,6.7084;5.3436,8.3007,7.2384;4.7054,6.976,4.8935;6.5691,5.4338,8.4906;.9926,7.3036,8.6728;4.5599,6.1432,8.5683;5.8749,4.6309,10.008;3.4545,8.4767,9.1557;2.9012,6.8095,6.8652;5.3661,8.1169,9.1731;2.6069,6.9931,8.6851;7.0021,7.0803,8.9815;5.96,9.566,9.6187;4.4633,5.639,10.6495;2.696,5.882,10.1642;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08377161</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124022</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">0.00031999</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">0.00124022</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031999</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00279977</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">0.00070421</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="O"
                                 id="a1"
                                 x3="5.116957"
                                 y3="7.267117"
                                 z3="10.90271"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259239"
                                 y3="4.932716"
                                 z3="12.119642"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.718477"
                                 y3="6.801425"
                                 z3="6.527817"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.953826"
                                 y3="4.562698"
                                 z3="8.327896"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.077067"
                                 y3="5.562295"
                                 z3="6.708135"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.343533"
                                 y3="8.300532"
                                 z3="7.239031"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.705198"
                                 y3="6.975322"
                                 z3="4.893825"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.56912"
                                 y3="5.43349"
                                 z3="8.490466"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.992698"
                                 y3="7.3037"
                                 z3="8.672928"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.558729"
                                 y3="6.140372"
                                 z3="8.567119"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.875919"
                                 y3="4.631555"
                                 z3="10.008903"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.455139"
                                 y3="8.476302"
                                 z3="9.155669"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.900918"
                                 y3="6.81167"
                                 z3="6.865014"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.366118"
                                 y3="8.116913"
                                 z3="9.173006"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.606643"
                                 y3="6.992849"
                                 z3="8.684967"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.00137"
                                 y3="7.080485"
                                 z3="8.981555"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.959856"
                                 y3="9.565889"
                                 z3="9.618658"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.463112"
                                 y3="5.638495"
                                 z3="10.649418"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.695788"
                                 y3="5.883121"
                                 z3="10.165142"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.117,7.2671,10.9027;4.2592,4.9327,12.1196;4.7185,6.8014,6.5278;7.9538,4.5627,8.3279;6.0771,5.5623,6.7081;5.3435,8.3005,7.239;4.7052,6.9753,4.8938;6.5691,5.4335,8.4905;.9927,7.3037,8.6729;4.5587,6.1404,8.5671;5.8759,4.6316,10.0089;3.4551,8.4763,9.1557;2.9009,6.8117,6.865;5.3661,8.1169,9.173;2.6066,6.9928,8.685;7.0014,7.0805,8.9816;5.9599,9.5659,9.6187;4.4631,5.6385,10.6494;2.6958,5.8831,10.1651;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">-6.08378218</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119337</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">0.00038589</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">0.00119337</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00038589</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00507423</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">0.00117296</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="O"
                                 id="a1"
                                 x3="5.116658"
                                 y3="7.266712"
                                 z3="10.901652"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259376"
                                 y3="4.932914"
                                 z3="12.119348"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="4.718379"
                                 y3="6.80117"
                                 z3="6.528377"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.953688"
                                 y3="4.562751"
                                 z3="8.328185"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.079874"
                                 y3="5.564428"
                                 z3="6.707511"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.343417"
                                 y3="8.300249"
                                 z3="7.239427"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.704872"
                                 y3="6.974109"
                                 z3="4.894515"/>
                           <atom elementType="V"
                                 id="a8"
                                 x3="6.569143"
                                 y3="5.433322"
                                 z3="8.490348"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.992859"
                                 y3="7.303814"
                                 z3="8.673251"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.556654"
                                 y3="6.135297"
                                 z3="8.564882"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.877622"
                                 y3="4.632393"
                                 z3="10.010446"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.455661"
                                 y3="8.475732"
                                 z3="9.155598"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.900249"
                                 y3="6.815127"
                                 z3="6.864529"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="5.366226"
                                 y3="8.11718"
                                 z3="9.172882"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.606472"
                                 y3="6.992738"
                                 z3="8.6849"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="7.000598"
                                 y3="7.080465"
                                 z3="8.981539"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.959727"
                                 y3="9.565702"
                                 z3="9.618632"/>
                           <atom elementType="V"
                                 id="a18"
                                 x3="4.462955"
                                 y3="5.638044"
                                 z3="10.649114"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.695279"
                                 y3="5.884801"
                                 z3="10.166766"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="O14V5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">478.6991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1167,7.2667,10.9017;4.2594,4.9329,12.1193;4.7184,6.8012,6.5284;7.9537,4.5628,8.3282;6.0799,5.5644,6.7075;5.3434,8.3002,7.2394;4.7049,6.9741,4.8945;6.5691,5.4333,8.4903;.9929,7.3038,8.6733;4.5567,6.1353,8.5649;5.8776,4.6324,10.0104;3.4557,8.4757,9.1556;2.9002,6.8151,6.8645;5.3662,8.1172,9.1729;2.6065,6.9927,8.6849;7.0006,7.0805,8.9815;5.9597,9.5657,9.6186;4.463,5.638,10.6491;2.6953,5.8848,10.1668;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.08379691</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00098616</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">0.00035436</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">0.00098616</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035436</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342728</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">0.00070358</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O V O O O O V O O O O O V V O O V O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="19">15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 15.99491400 15.99491400 50.94396300 15.99491400</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1717.40</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">281.72</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">2079.38</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.326381</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="51">43.850 113.547 113.770 171.223 172.827 173.948 179.897 181.032 189.680 194.319 197.287 211.258 211.698 219.003 219.131 223.543 228.921 229.478 257.262 271.733 277.537 277.748 278.629 306.994 308.034 327.032 345.669 384.074 402.512 417.845 418.010 455.705 459.247 518.555 528.271 561.677 614.285 617.201 625.333 626.940 636.406 637.019 715.874 716.633 717.401 769.202 911.981 914.059 914.496 929.931 978.266</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O V O O O O V O O O O O V V O O V O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="2907">-0.034 -0.086 -0.010 -0.111 -0.250 -0.308 -0.050 -0.144 0.145 0.339 0.233 0.088 0.095 -0.071 0.101 -0.032 -0.075 -0.042 -0.140 -0.375 0.119 0.206 0.029 0.020 -0.081 0.395 0.107 0.001 0.005 -0.002 0.104 -0.012 -0.112 0.046 0.077 0.025 -0.108 0.013 0.109 -0.000 -0.001 -0.000 -0.128 0.161 0.037 0.019 0.087 0.026 -0.001 -0.000 -0.000 -0.029 -0.047 -0.203 -0.094 0.068 -0.100 0.036 0.055 0.155 -0.072 -0.288 -0.224 -0.035 -0.068 -0.089 0.067 0.117 -0.193 -0.301 -0.243 0.019 -0.039 -0.134 0.095 0.174 0.316 -0.040 0.003 -0.028 0.015 0.014 -0.012 -0.233 -0.069 -0.057 0.264 0.229 0.119 0.078 -0.015 0.039 -0.021 0.075 -0.250 -0.036 -0.016 -0.011 0.057 0.018 0.009 0.027 -0.034 -0.001 -0.033 -0.014 -0.010 0.050 0.035 0.104 -0.034 -0.068 0.331 0.197 -0.024 0.024 0.035 -0.231 0.021 -0.039 0.009 -0.021 -0.020 -0.245 -0.241 -0.131 0.112 0.221 -0.097 -0.040 -0.016 0.021 -0.180 0.150 0.002 -0.019 0.109 0.035 0.003 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                        </list>
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                                   dictRef="cc:transl"
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                           <scalar dataType="xsd:double"
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                        </list>
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                        x3="3.455661"
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                        id="a13"
                        x3="2.900249"
                        y3="6.815127"
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                        id="a14"
                        x3="5.366226"
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                        x3="2.606472"
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                        x3="7.000598"
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                        id="a17"
                        x3="5.959727"
                        y3="9.565702"
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                        id="a18"
                        x3="4.462955"
                        y3="5.638044"
                        z3="10.649114"/>
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                        id="a19"
                        x3="2.695279"
                        y3="5.884801"
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="O14V5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">478.6991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/14O.5V/rO14V5/c1-15-6-16(2)8-18(4)9-17(3,7-15)12-19(5,10-15,11-16,13-18)14(15,16,17)18">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;4;5;6;7;9;10;11;12;13;16;17;19;3;8;14;15;18/rA:19nOO1VO1OOO1VO1O5OOOVVOO1VO/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;/rC:5.1167,7.2667,10.9017;4.2594,4.9329,12.1193;4.7184,6.8012,6.5284;7.9537,4.5628,8.3282;6.0799,5.5644,6.7075;5.3434,8.3002,7.2394;4.7049,6.9741,4.8945;6.5691,5.4333,8.4903;.9929,7.3038,8.6733;4.5567,6.1353,8.5649;5.8776,4.6324,10.0104;3.4557,8.4757,9.1556;2.9002,6.8151,6.8645;5.3662,8.1172,9.1729;2.6065,6.9927,8.6849;7.0006,7.0805,8.9815;5.9597,9.5657,9.6186;4.463,5.638,10.6491;2.6953,5.8848,10.1668;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,5.1,14.5,19.6</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">67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.922 -6.916 -6.879 -6.540 -6.537 -6.453 -6.425 -6.090 -5.889 -5.872 -3.937 -3.243 -2.901 -2.896 -2.729 -2.724 -2.518 -2.460 -2.458 -2.399</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">0.00000000030857</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00013158185397</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006873136465</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O V O O O O V O O O O O V V O O V O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.8616 -0.7589 1.8168 -0.7581 -0.9173 -0.8618 -0.7588 1.8152 -0.7580 -1.0944 -0.9170 -0.8604 -0.9175 1.6651 1.8157 -0.8603 -0.6885 1.8171 -0.9174</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="19">1.9597 1.9723 1.9670 1.9723 1.9549 1.9597 1.9724 1.9676 1.9723 1.9111 1.9549 1.9598 1.9549 2.0278 1.9675 1.9598 1.9819 1.9669 1.9549</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="19">4.8746 4.7613 6.1349 4.7606 4.9351 4.8748 4.7611 6.1355 4.7604 5.1529 4.9347 4.8732 4.9353 6.2027 6.1351 4.8731 4.6798 6.1346 4.9351</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="19">0.0273 0.0252 3.0814 0.0252 0.0273 0.0274 0.0253 3.0817 0.0252 0.0304 0.0274 0.0274 0.0274 3.1043 3.0817 0.0274 0.0268 3.0815 0.0274</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="19">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O V O O O O V O O O O O V V O O V O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="19">-0.947552 -0.873168 2.020587 -0.872687 -0.976142 -0.947736 -0.873075 2.021345 -0.872368 -1.129891 -0.975922 -0.946723 -0.976149 2.033991 2.021276 -0.946914 -0.803456 2.020536 -0.975952</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="19">-0.808701 -0.766271 1.595232 -0.765983 -0.843660 -0.808742 -0.766059 1.595474 -0.765673 -0.699055 -0.843237 -0.808523 -0.843624 1.659170 1.595586 -0.808625 -0.668970 1.595109 -0.843448</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="19">-0.852058 -0.743615 1.692377 -0.746763 -0.897360 -0.865787 -0.724356 1.723615 -0.723704 -0.923181 -0.902857 -0.868710 -0.899425 1.688977 1.693840 -0.852975 -0.617877 1.715822 -0.895963</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-69.27658448 -97.22797788 -126.11852674</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">173.66176214</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">396.37809167 -504.51275214 -671.00077833 70.32306253 -936.25408114 -466.70115420</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-118.0001</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">154.3794</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-44.2215</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-143.0864</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-14.6199</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-165.5485</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 10:53:31  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 10:53:31  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 10:53:32  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep14-2020 10:53:32  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">Sep14-2020 10:53:33  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.07936428</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08245968</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08306335</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08352957</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08367467</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08374791</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08375754</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08377161</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08378218</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6.08379691</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
