<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        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:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <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">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T02:59:50.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.14653501"
                        xFract="0.12027316"
                        y3="0.7462788"
                        yFract="0.14420629"
                        z3="6.22435398"
                        zFract="0.25040111"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.63552108"
                        xFract="0.12075487"
                        y3="3.33319306"
                        yFract="0.64408557"
                        z3="6.40814868"
                        zFract="0.25044352"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.13991561"
                        xFract="0.62048491"
                        y3="0.76020431"
                        yFract="0.14689717"
                        z3="6.38332858"
                        zFract="0.24939135"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.62178462"
                        xFract="0.61950043"
                        y3="3.34996208"
                        yFract="0.64732591"
                        z3="6.48874632"
                        zFract="0.24624469"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.14513655"
                        xFract="0.18807999"
                        y3="1.78012204"
                        yFract="0.34397975"
                        z3="8.73071752"
                        zFract="0.34882603"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="3.45727797"
                        xFract="0.14876219"
                        y3="4.47267781"
                        yFract="0.86427254"
                        z3="8.93487777"
                        zFract="0.34998999"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.02389611"
                        xFract="0.6683406"
                        y3="1.80179733"
                        yFract="0.34816815"
                        z3="8.84912512"
                        zFract="0.34643399"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="6.53046091"
                        xFract="0.6705874"
                        y3="4.40097374"
                        yFract="0.85041689"
                        z3="9.03020834"
                        zFract="0.34630389"/>
                  <atom elementType="H"
                        id="a17"
                        x3="6.37229059"
                        xFract="0.82060375"
                        y3="2.56711224"
                        yFract="0.49605286"
                        z3="11.03746173"
                        zFract="0.43137715"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.49561586"
                        xFract="0.2866017"
                        y3="3.10738956"
                        yFract="0.6004527"
                        z3="11.07991817"
                        zFract="0.43952404"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.04629243"
                        xFract="0.32652845"
                        y3="0.16971089"
                        yFract="0.03279388"
                        z3="10.87668865"
                        zFract="0.43909598"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.62295315"
                        xFract="0.64787391"
                        y3="3.05722214"
                        yFract="0.59075866"
                        z3="10.64548972"
                        zFract="0.41652436"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.65588858"
                        xFract="0.11872968"
                        y3="3.38968716"
                        yFract="0.65500214"
                        z3="10.67411095"
                        zFract="0.42463274"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.34288407"
                        xFract="0.15481107"
                        y3="0.72925227"
                        yFract="0.14091619"
                        z3="10.50907894"
                        zFract="0.42502336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3Au16O3">
                  <atomArray count="3 16 3" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3199.4630000000016</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.14653503"
                        xFract="0.12027316"
                        y3="0.74627882"
                        yFract="0.14420629"
                        z3="6.22435406"
                        zFract="0.25040111"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.63552106"
                        xFract="0.12075487"
                        y3="3.33319308"
                        yFract="0.64408557"
                        z3="6.40814856"
                        zFract="0.25044352"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.13991562"
                        xFract="0.62048491"
                        y3="0.76020431"
                        yFract="0.14689717"
                        z3="6.38332865"
                        zFract="0.24939135"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.6217846"
                        xFract="0.61950043"
                        y3="3.34996208"
                        yFract="0.64732591"
                        z3="6.48874642"
                        zFract="0.24624469"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.14513657"
                        xFract="0.18807999"
                        y3="1.78012204"
                        yFract="0.34397975"
                        z3="8.7307176"
                        zFract="0.34882603"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="3.45727798"
                        xFract="0.14876219"
                        y3="4.4726778"
                        yFract="0.86427254"
                        z3="8.9348778"
                        zFract="0.34998999"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.02389612"
                        xFract="0.6683406"
                        y3="1.80179732"
                        yFract="0.34816815"
                        z3="8.84912503"
                        zFract="0.34643399"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="6.53046095"
                        xFract="0.67058741"
                        y3="4.40097376"
                        yFract="0.85041689"
                        z3="9.03020845"
                        zFract="0.34630389"/>
                  <atom elementType="H"
                        id="a17"
                        x3="6.3722906"
                        xFract="0.82060375"
                        y3="2.56711222"
                        yFract="0.49605286"
                        z3="11.03746186"
                        zFract="0.43137716"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.49561584"
                        xFract="0.2866017"
                        y3="3.10738955"
                        yFract="0.6004527"
                        z3="11.07991807"
                        zFract="0.43952404"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.04629243"
                        xFract="0.32652845"
                        y3="0.16971087"
                        yFract="0.03279388"
                        z3="10.87668863"
                        zFract="0.43909598"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.62295315"
                        xFract="0.64787391"
                        y3="3.05722217"
                        yFract="0.59075866"
                        z3="10.64548975"
                        zFract="0.41652436"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.65588858"
                        xFract="0.11872968"
                        y3="3.38968714"
                        yFract="0.65500214"
                        z3="10.67411095"
                        zFract="0.42463274"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.34288407"
                        xFract="0.15481107"
                        y3="0.72925227"
                        yFract="0.14091619"
                        z3="10.50907884"
                        zFract="0.42502336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3Au16O3">
                  <atomArray count="3 16 3" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3199.4630000000016</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">196.2120</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Au 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Au H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">196.966 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 3 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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-0.005853 0.001577 0.004355</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.001 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.002</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-44.78442228</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-44.74149738</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-44.77011398</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.0071</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1761682E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.16817"
                        xFract="0.12329359"
                        y3="0.75256"
                        yFract="0.14542003"
                        z3="6.23654"
                        zFract="0.25083588"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.65419"
                        xFract="0.12255586"
                        y3="3.34698"
                        yFract="0.64674967"
                        z3="6.42633"
                        zFract="0.25111983"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.15367"
                        xFract="0.6228188"
                        y3="0.7599"
                        yFract="0.14683837"
                        z3="6.36138"
                        zFract="0.2484605"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.63246"
                        xFract="0.6212797"
                        y3="3.35006"
                        yFract="0.64734483"
                        z3="6.47611"
                        zFract="0.24570149"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.18995"
                        xFract="0.20065764"
                        y3="1.72746"
                        yFract="0.33380366"
                        z3="8.72928"
                        zFract="0.34873144"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="3.51572"
                        xFract="0.16374904"
                        y3="4.41871"
                        yFract="0.85384414"
                        z3="8.94687"
                        zFract="0.350412"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.08193"
                        xFract="0.68233786"
                        y3="1.7574"
                        yFract="0.33958908"
                        z3="8.81438"
                        zFract="0.34493332"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="6.59605"
                        xFract="0.68355839"
                        y3="4.38039"
                        yFract="0.84643942"
                        z3="8.99393"
                        zFract="0.3446872"/>
                  <atom elementType="H"
                        id="a17"
                        x3="6.36732"
                        xFract="0.81509698"
                        y3="2.61567"
                        yFract="0.50543586"
                        z3="11.04903"
                        zFract="0.43179202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.35484"
                        xFract="0.29587464"
                        y3="2.7660"
                        yFract="0.5344847"
                        z3="11.07138"
                        zFract="0.44002134"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8470"
                        xFract="0.31076352"
                        y3="-0.01342"
                        yFract="-0.0025932"
                        z3="10.87248"
                        zFract="0.43968746"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.66218"
                        xFract="0.65460266"
                        y3="3.0556"
                        yFract="0.59044521"
                        z3="10.53673"
                        zFract="0.41198431"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.61134"
                        xFract="0.13851877"
                        y3="3.10655"
                        yFract="0.60029047"
                        z3="10.53966"
                        zFract="0.41965984"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.18768"
                        xFract="0.14998141"
                        y3="0.50926"
                        yFract="0.09840625"
                        z3="10.37924"
                        zFract="0.42042425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3Au16O3">
                  <atomArray count="3 16 3" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3199.4630000000016</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
