<?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="-1.472001"
                        y3="0.4512708"
                        z3="-1.0069565"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.1201597"
                        y3="-0.4338995"
                        z3="-1.2483294"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.4110482"
                        y3="-1.9089284"
                        z3="-2.803695"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.522513"
                        y3="-1.9059973"
                        z3="-1.8455112"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.0246899"
                        y3="2.1123945"
                        z3="0.3571276"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7815025"
                        y3="1.0099302"
                        z3="-0.0301342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1723537"
                        y3="0.9053617"
                        z3="1.5241216"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.5632553"
                        y3="1.3621036"
                        z3="2.314258"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6984543"
                        y3="1.7239835"
                        z3="1.0155944"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.9198124"
                        y3="0.2482054"
                        z3="1.9878286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3007358"
                        y3="0.1495385"
                        z3="0.5619671"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8779722"
                        y3="-0.3026085"
                        z3="-0.2590096"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.999613"
                        y3="-2.715115"
                        z3="-1.6276446"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.2010564"
                        y3="-0.6962397"
                        z3="1.0603834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
               </bondArray>
               <formula concise="C3H8O3">
                  <atomArray count="3 8 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0303</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H6O2.H2O/c1-2-3(4)5;/h4H,2H2,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,6,1,5;4/CRV:3.3,5.1;/rA:14nOHHOO1C3CHHHCHHH/rB:s1;;s3;;s1s5;;s7;s7;s7;s6s7;s11;s4;s11;/rC:-1.472,.4513,-1.007;-1.1202,-.4339,-1.2483;-.411,-1.9089,-2.8037;-.5225,-1.906,-1.8455;-1.0247,2.1124,.3571;-.7815,1.0099,-.0301;1.1724,.9054,1.5241;.5633,1.3621,2.3143;1.6985,1.724,1.0156;1.9198,.2482,1.9878;.3007,.1495,.562;.878,-.3026,-.259;-.9996,-2.7151,-1.6276;-.2011,-.6962,1.0604;</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="-1.472001"
                        y3="0.4512708"
                        z3="-1.0069565"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.1201597"
                        y3="-0.4338995"
                        z3="-1.2483294"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.4110482"
                        y3="-1.9089284"
                        z3="-2.803695"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.522513"
                        y3="-1.9059973"
                        z3="-1.8455112"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.0246899"
                        y3="2.1123945"
                        z3="0.3571276"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7815025"
                        y3="1.0099302"
                        z3="-0.0301342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1723537"
                        y3="0.9053617"
                        z3="1.5241216"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.5632553"
                        y3="1.3621036"
                        z3="2.314258"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.6984543"
                        y3="1.7239835"
                        z3="1.0155944"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.9198124"
                        y3="0.2482054"
                        z3="1.9878286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3007358"
                        y3="0.1495385"
                        z3="0.5619671"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8779722"
                        y3="-0.3026085"
                        z3="-0.2590096"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.999613"
                        y3="-2.715115"
                        z3="-1.6276446"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.2010564"
                        y3="-0.6962397"
                        z3="1.0603834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
               </bondArray>
               <formula concise="C3H8O3">
                  <atomArray count="3 8 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.0303</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H6O2.H2O/c1-2-3(4)5;/h4H,2H2,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,6,1,5;4/CRV:3.3,5.1;/rA:14nOHHOO1C3CHHHCHHH/rB:s1;;s3;;s1s5;;s7;s7;s7;s6s7;s11;s4;s11;/rC:-1.472,.4513,-1.007;-1.1202,-.4339,-1.2483;-.411,-1.9089,-2.8037;-.5225,-1.906,-1.8455;-1.0247,2.1124,.3571;-.7815,1.0099,-.0301;1.1724,.9054,1.5241;.5633,1.3621,2.3143;1.6985,1.724,1.0156;1.9198,.2482,1.9878;.3007,.1495,.562;.878,-.3026,-.259;-.9996,-2.7151,-1.6276;-.2011,-.6962,1.0604;</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">-904084.0691957016</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
