<?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="-1.6990642"
                        y3="0.0931089"
                        z3="-0.3464731"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.1201759"
                        y3="-0.7023096"
                        z3="-0.0042222"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-1.3330788"
                        y3="-0.1612198"
                        z3="-1.317546"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.2055482"
                        y3="-0.2832239"
                        z3="-2.19427"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.3959344"
                        y3="0.6158058"
                        z3="-1.3466523"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3268815"
                        y3="0.234498"
                        z3="-0.1408182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5712828"
                        y3="1.2949905"
                        z3="0.8517058"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7386119"
                        y3="2.2508356"
                        z3="0.3430508"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.4188081"
                        y3="1.0429673"
                        z3="1.5017144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.3360185"
                        y3="1.374165"
                        z3="1.4644423"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5033575"
                        y3="-1.1848552"
                        z3="0.2287281"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.1694863"
                        y3="-1.8223639"
                        z3="-0.5943641"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.012727"
                        y3="-1.4126777"
                        z3="1.1678293"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.58225"
                        y3="-1.3397211"
                        z3="0.3868752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" 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/c1-3(2)5-4;/h1-2H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,6,4,5;1/E:(1,2);/CRV:3.3,4.1;/rA:14nOHHO1OC3CHHHCHHH/rB:s1;s1;;s4;s5;s6;s7;s7;s7;s6;s11;s11;s11;/rC:-1.6991,.0931,-.3465;-2.1202,-.7023,-.0042;-1.3331,-.1612,-1.3175;-.2055,-.2832,-2.1943;.3959,.6158,-1.3467;.3269,.2345,-.1408;.5713,1.295,.8517;.7386,2.2508,.3431;1.4188,1.043,1.5017;-.336,1.3742,1.4644;.5034,-1.1849,.2287;.1695,-1.8224,-.5944;-.0127,-1.4127,1.1678;1.5822,-1.3397,.3869;</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="-1.6990642"
                        y3="0.0931089"
                        z3="-0.3464731"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.1201759"
                        y3="-0.7023096"
                        z3="-0.0042222"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-1.3330788"
                        y3="-0.1612198"
                        z3="-1.317546"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.2055482"
                        y3="-0.2832239"
                        z3="-2.19427"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.3959344"
                        y3="0.6158058"
                        z3="-1.3466523"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3268815"
                        y3="0.234498"
                        z3="-0.1408182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5712828"
                        y3="1.2949905"
                        z3="0.8517058"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.7386119"
                        y3="2.2508356"
                        z3="0.3430508"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.4188081"
                        y3="1.0429673"
                        z3="1.5017144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.3360185"
                        y3="1.374165"
                        z3="1.4644423"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5033575"
                        y3="-1.1848552"
                        z3="0.2287281"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.1694863"
                        y3="-1.8223639"
                        z3="-0.5943641"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.012727"
                        y3="-1.4126777"
                        z3="1.1678293"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.58225"
                        y3="-1.3397211"
                        z3="0.3868752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" 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/c1-3(2)5-4;/h1-2H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,6,4,5;1/E:(1,2);/CRV:3.3,4.1;/rA:14nOHHO1OC3CHHHCHHH/rB:s1;s1;;s4;s5;s6;s7;s7;s7;s6;s11;s11;s11;/rC:-1.6991,.0931,-.3465;-2.1202,-.7023,-.0042;-1.3331,-.1612,-1.3175;-.2055,-.2832,-2.1943;.3959,.6158,-1.3467;.3269,.2345,-.1408;.5713,1.295,.8517;.7386,2.2508,.3431;1.4188,1.043,1.5017;-.336,1.3742,1.4644;.5034,-1.1849,.2287;.1695,-1.8224,-.5944;-.0127,-1.4127,1.1678;1.5822,-1.3397,.3869;</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">-903586.4998018431</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
