<?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="-1.9966662"
                        y3="0.2953676"
                        z3="-0.3001967"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0668419"
                        y3="1.1983751"
                        z3="0.734553"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3014338"
                        y3="-1.7661125"
                        z3="1.7357402"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4077292"
                        y3="0.5820913"
                        z3="-0.3505399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7423362"
                        y3="-0.0620247"
                        z3="-0.6306836"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5319014"
                        y3="1.9722917"
                        z3="0.1757617"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.8671884"
                        y3="1.9731251"
                        z3="1.2271676"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.4050201"
                        y3="2.5312116"
                        z3="0.1244018"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.3021754"
                        y3="2.5020361"
                        z3="-0.4039676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7030"
                        y3="-0.0709416"
                        z3="-0.7153525"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.663497"
                        y3="-1.1666522"
                        z3="-0.6568625"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.4976491"
                        y3="0.2671205"
                        z3="-0.0340723"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.0241028"
                        y3="0.2009352"
                        z3="-1.7343413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8024538"
                        y3="-1.3515999"
                        z3="-1.3639644"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1287374"
                        y3="-1.369443"
                        z3="-2.2283593"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8309875"
                        y3="-1.5169458"
                        z3="-1.7065359"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5235731"
                        y3="-2.1824176"
                        z3="-0.69512"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.261734"
                        y3="-0.4706043"
                        z3="1.8012949"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5182091"
                        y3="0.6816313"
                        z3="1.4288994"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8088234"
                        y3="-0.1981703"
                        z3="1.8982347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.2280734"
                        y3="-2.0492734"
                        z3="1.6939428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H10O2.CH2O/c1-4(2)5(3)7-6;1-2/h6H,1-3H3;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,4,5,2,1;18,3/E:(1,2);/CRV:4.3,5.3;1.2/rA:21nOOOC3C3CHHHCHHHCHHHC2HHH/rB:s1;;;s1s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s3;s2;s18;s3;/rC:-1.9967,.2954,-.3002;-2.0668,1.1984,.7346;-.3014,-1.7661,1.7357;.4077,.5821,-.3505;-.7423,-.062,-.6307;.5319,1.9723,.1758;.8672,1.9731,1.2272;-.405,2.5312,.1244;1.3022,2.502,-.404;1.703,-.0709,-.7154;1.6635,-1.1667,-.6569;2.4976,.2671,-.0341;2.0241,.2009,-1.7343;-.8025,-1.3516,-1.364;-.1287,-1.3694,-2.2284;-1.831,-1.5169,-1.7065;-.5236,-2.1824,-.6951;-.2617,-.4706,1.8013;-1.5182,.6816,1.4289;.8088,-.1982,1.8982;-1.2281,-2.0493,1.6939;</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="-1.9966662"
                        y3="0.2953676"
                        z3="-0.3001967"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0668419"
                        y3="1.1983751"
                        z3="0.734553"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3014338"
                        y3="-1.7661125"
                        z3="1.7357402"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4077292"
                        y3="0.5820913"
                        z3="-0.3505399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7423362"
                        y3="-0.0620247"
                        z3="-0.6306836"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5319014"
                        y3="1.9722917"
                        z3="0.1757617"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.8671884"
                        y3="1.9731251"
                        z3="1.2271676"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.4050201"
                        y3="2.5312116"
                        z3="0.1244018"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.3021754"
                        y3="2.5020361"
                        z3="-0.4039676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7030"
                        y3="-0.0709416"
                        z3="-0.7153525"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.663497"
                        y3="-1.1666522"
                        z3="-0.6568625"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.4976491"
                        y3="0.2671205"
                        z3="-0.0340723"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.0241028"
                        y3="0.2009352"
                        z3="-1.7343413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8024538"
                        y3="-1.3515999"
                        z3="-1.3639644"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1287374"
                        y3="-1.369443"
                        z3="-2.2283593"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8309875"
                        y3="-1.5169458"
                        z3="-1.7065359"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5235731"
                        y3="-2.1824176"
                        z3="-0.69512"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.261734"
                        y3="-0.4706043"
                        z3="1.8012949"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5182091"
                        y3="0.6816313"
                        z3="1.4288994"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8088234"
                        y3="-0.1981703"
                        z3="1.8982347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.2280734"
                        y3="-2.0492734"
                        z3="1.6939428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H10O2.CH2O/c1-4(2)5(3)7-6;1-2/h6H,1-3H3;1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,10,14,4,5,2,1;18,3/E:(1,2);/CRV:4.3,5.3;1.2/rA:21nOOOC3C3CHHHCHHHCHHHC2HHH/rB:s1;;;s1s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s3;s2;s18;s3;/rC:-1.9967,.2954,-.3002;-2.0668,1.1984,.7346;-.3014,-1.7661,1.7357;.4077,.5821,-.3505;-.7423,-.062,-.6307;.5319,1.9723,.1758;.8672,1.9731,1.2272;-.405,2.5312,.1244;1.3022,2.502,-.404;1.703,-.0709,-.7154;1.6635,-1.1667,-.6569;2.4976,.2671,-.0341;2.0241,.2009,-1.7343;-.8025,-1.3516,-1.364;-.1287,-1.3694,-2.2284;-1.831,-1.5169,-1.7065;-.5236,-2.1824,-.6951;-.2617,-.4706,1.8013;-1.5182,.6816,1.4289;.8088,-.1982,1.8982;-1.2281,-2.0493,1.6939;</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">-1209283.1120512756</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
