<?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:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.3</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8227116"
                        y3="1.9391899"
                        z3="-1.1239215"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7629271"
                        y3="0.6994268"
                        z3="-1.7952494"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6436041"
                        y3="-0.0150921"
                        z3="-0.5848004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.715312"
                        y3="-1.0398823"
                        z3="-0.4107011"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.5961353"
                        y3="-1.8184634"
                        z3="-1.1747849"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.6948091"
                        y3="-0.5647968"
                        z3="-0.5364719"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.651015"
                        y3="-1.5025199"
                        z3="0.5821915"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.750507"
                        y3="1.3103099"
                        z3="0.1327469"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.6656544"
                        y3="1.4445266"
                        z3="0.7292634"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.9238871"
                        y3="0.0347461"
                        z3="1.4113095"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8597555"
                        y3="1.6025496"
                        z3="0.7052204"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.4523404"
                        y3="-0.6941667"
                        z3="-0.4861795"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.5915402"
                        y3="0.2018618"
                        z3="-0.5974646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4865134"
                        y3="-0.0411675"
                        z3="0.4611436"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4924684"
                        y3="1.0693526"
                        z3="0.3701478"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0057569"
                        y3="2.0504849"
                        z3="0.4460821"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0160472"
                        y3="1.0208052"
                        z3="-0.5944497"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2337463"
                        y3="0.980221"
                        z3="1.1746718"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.0995507"
                        y3="-1.4091156"
                        z3="0.3471695"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6776511"
                        y3="-1.4844514"
                        z3="-0.5845502"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3177472"
                        y3="-2.1784182"
                        z3="0.3338141"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.769863"
                        y3="-1.6054004"
                        z3="1.1948128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12O4/c1-5(2)8-10-6(3)4-7-9-6/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,4,8,14,3,1,13,2,12/E:(1,2)/rA:22nOOCCHHHCHHHOOCCHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s1s3;s8;;s8;s3;s12;s10s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.8227,1.9392,-1.1239;-1.7629,.6994,-1.7952;-1.6436,-.0151,-.5848;-2.7153,-1.0399,-.4107;-2.5961,-1.8185,-1.1748;-3.6948,-.5648,-.5365;-2.651,-1.5025,.5822;-1.7505,1.3103,.1327;-2.6657,1.4445,.7293;.9239,.0347,1.4113;-.8598,1.6025,.7052;-.4523,-.6942,-.4862;.5915,.2019,-.5975;1.4865,-.0412,.4611;2.4925,1.0694,.3701;2.0058,2.0505,.4461;3.016,1.0208,-.5944;3.2337,.9802,1.1747;2.0996,-1.4091,.3472;2.6777,-1.4845,-.5846;1.3177,-2.1784,.3338;2.7699,-1.6054,1.1948;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">dlpno-ccsd(t) cc-pvtz</array>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8227116"
                        y3="1.9391899"
                        z3="-1.1239215"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7629271"
                        y3="0.6994268"
                        z3="-1.7952494"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6436041"
                        y3="-0.0150921"
                        z3="-0.5848004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.715312"
                        y3="-1.0398823"
                        z3="-0.4107011"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.5961353"
                        y3="-1.8184634"
                        z3="-1.1747849"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.6948091"
                        y3="-0.5647968"
                        z3="-0.5364719"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.651015"
                        y3="-1.5025199"
                        z3="0.5821915"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.750507"
                        y3="1.3103099"
                        z3="0.1327469"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.6656544"
                        y3="1.4445266"
                        z3="0.7292634"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.9238871"
                        y3="0.0347461"
                        z3="1.4113095"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8597555"
                        y3="1.6025496"
                        z3="0.7052204"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.4523404"
                        y3="-0.6941667"
                        z3="-0.4861795"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.5915402"
                        y3="0.2018618"
                        z3="-0.5974646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4865134"
                        y3="-0.0411675"
                        z3="0.4611436"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4924684"
                        y3="1.0693526"
                        z3="0.3701478"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0057569"
                        y3="2.0504849"
                        z3="0.4460821"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0160472"
                        y3="1.0208052"
                        z3="-0.5944497"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2337463"
                        y3="0.980221"
                        z3="1.1746718"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.0995507"
                        y3="-1.4091156"
                        z3="0.3471695"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6776511"
                        y3="-1.4844514"
                        z3="-0.5845502"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3177472"
                        y3="-2.1784182"
                        z3="0.3338141"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.769863"
                        y3="-1.6054004"
                        z3="1.1948128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C6H12O4/c1-5(2)8-10-6(3)4-7-9-6/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,4,8,14,3,1,13,2,12/E:(1,2)/rA:22nOOCCHHHCHHHOOCCHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s1s3;s8;;s8;s3;s12;s10s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.8227,1.9392,-1.1239;-1.7629,.6994,-1.7952;-1.6436,-.0151,-.5848;-2.7153,-1.0399,-.4107;-2.5961,-1.8185,-1.1748;-3.6948,-.5648,-.5365;-2.651,-1.5025,.5822;-1.7505,1.3103,.1327;-2.6657,1.4445,.7293;.9239,.0347,1.4113;-.8598,1.6025,.7052;-.4523,-.6942,-.4862;.5915,.2019,-.5975;1.4865,-.0412,.4611;2.4925,1.0694,.3701;2.0058,2.0505,.4461;3.016,1.0208,-.5944;3.2337,.9802,1.1747;2.0996,-1.4091,.3472;2.6777,-1.4845,-.5846;1.3177,-2.1784,.3338;2.7699,-1.6054,1.1948;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.33</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1406543.3438960353</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
