<?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="-1.1458499"
                        y3="0.8497264"
                        z3="-1.2043615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8358862"
                        y3="0.0637476"
                        z3="1.9273196"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6049777"
                        y3="-0.1302426"
                        z3="-0.779745"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.2376551"
                        y3="0.9335793"
                        z3="1.8284401"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.1288886"
                        y3="-1.1053637"
                        z3="-0.6273218"/>
                  <atom elementType="H"
                        id="a6"
                        x3="2.5041226"
                        y3="-0.3239482"
                        z3="-1.0443195"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.5766561"
                        y3="-0.4008595"
                        z3="-1.3217303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8094758"
                        y3="-0.0658508"
                        z3="-0.3563654"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0630031"
                        y3="0.1792116"
                        z3="1.578084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H2O2.H2O/c3-1-2-4;/h1,4H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,8,1,7;2/CRV:1.3,2.2,3.1;/rA:9nO1OC3HHHOC2H/rB:;s1;s2;s3;;s6;s3s7;s2;/rC:-1.1458,.8497,-1.2044;-.8359,.0637,1.9273;-.605,-.1302,-.7797;-1.2377,.9336,1.8284;-1.1289,-1.1054,-.6273;2.5041,-.3239,-1.0443;1.5767,-.4009,-1.3217;.8095,-.0659,-.3564;.063,.1792,1.5781;</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="-1.1458499"
                        y3="0.8497264"
                        z3="-1.2043615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8358862"
                        y3="0.0637476"
                        z3="1.9273196"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6049777"
                        y3="-0.1302426"
                        z3="-0.779745"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.2376551"
                        y3="0.9335793"
                        z3="1.8284401"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.1288886"
                        y3="-1.1053637"
                        z3="-0.6273218"/>
                  <atom elementType="H"
                        id="a6"
                        x3="2.5041226"
                        y3="-0.3239482"
                        z3="-1.0443195"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.5766561"
                        y3="-0.4008595"
                        z3="-1.3217303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8094758"
                        y3="-0.0658508"
                        z3="-0.3563654"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0630031"
                        y3="0.1792116"
                        z3="1.578084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H2O2.H2O/c3-1-2-4;/h1,4H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,8,1,7;2/CRV:1.3,2.2,3.1;/rA:9nO1OC3HHHOC2H/rB:;s1;s2;s3;;s6;s3s7;s2;/rC:-1.1458,.8497,-1.2044;-.8359,.0637,1.9273;-.605,-.1302,-.7797;-1.2377,.9336,1.8284;-1.1289,-1.1054,-.6273;2.5041,-.3239,-1.0443;1.5767,-.4009,-1.3217;.8095,-.0659,-.3564;.063,.1792,1.5781;</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">-797516.0291465085</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
