<?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="-1.1226825"
                        y3="1.6935973"
                        z3="-2.0512647"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1774208"
                        y3="1.9038679"
                        z3="-0.6861878"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.807925"
                        y3="0.8159746"
                        z3="-0.0789143"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7353584"
                        y3="1.0060138"
                        z3="1.4043107"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.0820497"
                        y3="2.0117889"
                        z3="1.6730369"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.6985221"
                        y3="0.8857895"
                        z3="1.7415197"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.3426393"
                        y3="0.2530221"
                        z3="1.9191891"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5791277"
                        y3="-0.4207837"
                        z3="-0.7527345"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2182265"
                        y3="0.6904236"
                        z3="-2.0782331"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.8932333"
                        y3="0.7590772"
                        z3="-0.4295251"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9956136"
                        y3="-1.2656504"
                        z3="-0.1841291"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.0782704"
                        y3="-1.7909922"
                        z3="1.2264104"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.1888783"
                        y3="-0.9914431"
                        z3="0.2031661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3856312"
                        y3="-0.7470357"
                        z3="-0.0727136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6715801"
                        y3="0.1631398"
                        z3="-1.1857577"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7644448"
                        y3="0.6290856"
                        z3="-1.5908449"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1938266"
                        y3="-0.3922524"
                        z3="-1.9791603"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3567693"
                        y3="0.9485502"
                        z3="-0.837295"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3882293"
                        y3="-1.3983666"
                        z3="0.7584152"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1745811"
                        y3="-2.479274"
                        z3="0.7536268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1973942"
                        y3="-1.1090455"
                        z3="1.8045096"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4097348"
                        y3="-1.1654872"
                        z3="0.4425759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H6O2/c2*1-3(2)5-4/h1-2H3;1,3-4H,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;8,4,3,1,2/E:(1,2);/CRV:3.3,4.1;1.2/rA:22nOOCCHHHC2HHHO1OC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s1;s3;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.1227,1.6936,-2.0513;-1.1774,1.9039,-.6862;-1.8079,.816,-.0789;-1.7354,1.006,1.4043;-2.082,2.0118,1.673;-.6985,.8858,1.7415;-2.3426,.253,1.9192;-1.5791,-.4208,-.7527;-1.2182,.6904,-2.0782;-2.8932,.7591,-.4295;-1.9956,-1.2657,-.1841;-.0783,-1.791,1.2264;.1889,-.9914,.2032;1.3856,-.747,-.0727;1.6716,.1631,-1.1858;.7644,.6291,-1.5908;2.1938,-.3923,-1.9792;2.3568,.9486,-.8373;2.3882,-1.3984,.7584;2.1746,-2.4793,.7536;2.1974,-1.109,1.8045;3.4097,-1.1655,.4426;</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="-1.1226825"
                        y3="1.6935973"
                        z3="-2.0512647"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1774208"
                        y3="1.9038679"
                        z3="-0.6861878"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.807925"
                        y3="0.8159746"
                        z3="-0.0789143"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7353584"
                        y3="1.0060138"
                        z3="1.4043107"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.0820497"
                        y3="2.0117889"
                        z3="1.6730369"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.6985221"
                        y3="0.8857895"
                        z3="1.7415197"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.3426393"
                        y3="0.2530221"
                        z3="1.9191891"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5791277"
                        y3="-0.4207837"
                        z3="-0.7527345"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2182265"
                        y3="0.6904236"
                        z3="-2.0782331"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.8932333"
                        y3="0.7590772"
                        z3="-0.4295251"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9956136"
                        y3="-1.2656504"
                        z3="-0.1841291"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.0782704"
                        y3="-1.7909922"
                        z3="1.2264104"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.1888783"
                        y3="-0.9914431"
                        z3="0.2031661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3856312"
                        y3="-0.7470357"
                        z3="-0.0727136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6715801"
                        y3="0.1631398"
                        z3="-1.1857577"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7644448"
                        y3="0.6290856"
                        z3="-1.5908449"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1938266"
                        y3="-0.3922524"
                        z3="-1.9791603"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3567693"
                        y3="0.9485502"
                        z3="-0.837295"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3882293"
                        y3="-1.3983666"
                        z3="0.7584152"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1745811"
                        y3="-2.479274"
                        z3="0.7536268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1973942"
                        y3="-1.1090455"
                        z3="1.8045096"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4097348"
                        y3="-1.1654872"
                        z3="0.4425759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H6O2/c2*1-3(2)5-4/h1-2H3;1,3-4H,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;8,4,3,1,2/E:(1,2);/CRV:3.3,4.1;1.2/rA:22nOOCCHHHC2HHHO1OC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s1;s3;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.1227,1.6936,-2.0513;-1.1774,1.9039,-.6862;-1.8079,.816,-.0789;-1.7354,1.006,1.4043;-2.082,2.0118,1.673;-.6985,.8858,1.7415;-2.3426,.253,1.9192;-1.5791,-.4208,-.7527;-1.2182,.6904,-2.0782;-2.8932,.7591,-.4295;-1.9956,-1.2657,-.1841;-.0783,-1.791,1.2264;.1889,-.9914,.2032;1.3856,-.747,-.0727;1.6716,.1631,-1.1858;.7644,.6291,-1.5908;2.1938,-.3923,-1.9792;2.3568,.9486,-.8373;2.3882,-1.3984,.7584;2.1746,-2.4793,.7536;2.1974,-1.109,1.8045;3.4097,-1.1655,.4426;</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">-1406111.5201847388</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
