<?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="0.2139795"
                        y3="-1.4103305"
                        z3="-1.5913033"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1845031"
                        y3="-0.4897256"
                        z3="1.6810563"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1797928"
                        y3="1.6112671"
                        z3="-0.3249391"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3505975"
                        y3="-0.9689966"
                        z3="-0.639752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3646177"
                        y3="-0.8363694"
                        z3="0.6805368"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.4678209"
                        y3="1.6820286"
                        z3="0.5934679"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.4453069"
                        y3="-1.116006"
                        z3="0.6344688"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.4223576"
                        y3="-0.6682964"
                        z3="-0.6311676"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.581168"
                        y3="2.1964292"
                        z3="-0.4023676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" 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;/h1-2H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,1,2;3/E:(1,2)(3,4);/CRV:1.3,2.3,3.1,4.1;/rA:9nO1O1OC3C3HHHH/rB:;;s1;s2s4;s3;s5;s4;s3;/rC:.214,-1.4103,-1.5913;-.1845,-.4897,1.6811;-.1798,1.6113,-.3249;-.3506,-.969,-.6398;.3646,-.8364,.6805;-.4678,1.682,.5935;1.4453,-1.116,.6345;-1.4224,-.6683,-.6312;.5812,2.1964,-.4024;</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="0.2139795"
                        y3="-1.4103305"
                        z3="-1.5913033"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1845031"
                        y3="-0.4897256"
                        z3="1.6810563"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1797928"
                        y3="1.6112671"
                        z3="-0.3249391"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3505975"
                        y3="-0.9689966"
                        z3="-0.639752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3646177"
                        y3="-0.8363694"
                        z3="0.6805368"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.4678209"
                        y3="1.6820286"
                        z3="0.5934679"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.4453069"
                        y3="-1.116006"
                        z3="0.6344688"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.4223576"
                        y3="-0.6682964"
                        z3="-0.6311676"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.581168"
                        y3="2.1964292"
                        z3="-0.4023676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" 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;/h1-2H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,1,2;3/E:(1,2)(3,4);/CRV:1.3,2.3,3.1,4.1;/rA:9nO1O1OC3C3HHHH/rB:;;s1;s2s4;s3;s5;s4;s3;/rC:.214,-1.4103,-1.5913;-.1845,-.4897,1.6811;-.1798,1.6113,-.3249;-.3506,-.969,-.6398;.3646,-.8364,.6805;-.4678,1.682,.5935;1.4453,-1.116,.6345;-1.4224,-.6683,-.6312;.5812,2.1964,-.4024;</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">-797717.4998344312</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
