<?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="-0.4220132"
                        y3="1.9664933"
                        z3="0.4275795"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2351057"
                        y3="1.3173158"
                        z3="-0.4100114"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8855413"
                        y3="0.1945138"
                        z3="-0.7888195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7220028"
                        y3="-0.6862956"
                        z3="-1.5910472"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.0970835"
                        y3="-1.172238"
                        z3="-2.3504686"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.5488098"
                        y3="-0.1093785"
                        z3="-2.0186787"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.1037984"
                        y3="-1.4902195"
                        z3="-0.9466236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4554554"
                        y3="-0.8406759"
                        z3="2.0971088"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.5381037"
                        y3="-0.9810848"
                        z3="1.984713"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.1736676"
                        y3="-1.0871326"
                        z3="3.1280134"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9074816"
                        y3="-1.503451"
                        z3="1.4112935"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.5229698"
                        y3="-1.631122"
                        z3="-0.5412516"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.3021544"
                        y3="-0.2513116"
                        z3="-0.3798349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4970017"
                        y3="0.5449333"
                        z3="-0.4380521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7997898"
                        y3="1.046311"
                        z3="-1.6111765"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1918302"
                        y3="0.2085425"
                        z3="1.89856"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1538996"
                        y3="0.9100579"
                        z3="-2.4799584"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7178972"
                        y3="1.6216949"
                        z3="-1.7267627"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1980332"
                        y3="0.5005376"
                        z3="0.8459846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3132024"
                        y3="-0.5530875"
                        z3="1.1341183"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.593165"
                        y3="1.024429"
                        z3="1.5973222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.18278"
                        y3="0.971168"
                        z3="0.7579919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C5H8O4.CH4/c1-4(2)9(7)5(3)8-6;/h1H2,2-3H3;1H4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,4,14,3,1,12,2,13;8/CRV:1.3,4.3,5.3,6.1,7.1,9.3;/rA:22nO1OC3CHHHCHHHO1O3C3C3HHHCHHH/rB:s1;s2;s3;s4;s4;s4;;s8;s8;s8;;s3s12;s13;s14;s8;s15;s15;s14;s19;s19;s19;/rC:-.422,1.9665,.4276;-1.2351,1.3173,-.41;-.8855,.1945,-.7888;-1.722,-.6863,-1.591;-1.0971,-1.1722,-2.3505;-2.5488,-.1094,-2.0187;-2.1038,-1.4902,-.9466;-1.4555,-.8407,2.0971;-2.5381,-.9811,1.9847;-1.1737,-1.0871,3.128;-.9075,-1.5035,1.4113;.523,-1.6311,-.5413;.3022,-.2513,-.3798;1.497,.5449,-.4381;1.7998,1.0463,-1.6112;-1.1918,.2085,1.8986;1.1539,.9101,-2.48;2.7179,1.6217,-1.7268;2.198,.5005,.846;2.3132,-.5531,1.1341;1.5932,1.0244,1.5973;3.1828,.9712,.758;</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="-0.4220132"
                        y3="1.9664933"
                        z3="0.4275795"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2351057"
                        y3="1.3173158"
                        z3="-0.4100114"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8855413"
                        y3="0.1945138"
                        z3="-0.7888195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7220028"
                        y3="-0.6862956"
                        z3="-1.5910472"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.0970835"
                        y3="-1.172238"
                        z3="-2.3504686"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.5488098"
                        y3="-0.1093785"
                        z3="-2.0186787"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.1037984"
                        y3="-1.4902195"
                        z3="-0.9466236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4554554"
                        y3="-0.8406759"
                        z3="2.0971088"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.5381037"
                        y3="-0.9810848"
                        z3="1.984713"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.1736676"
                        y3="-1.0871326"
                        z3="3.1280134"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9074816"
                        y3="-1.503451"
                        z3="1.4112935"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.5229698"
                        y3="-1.631122"
                        z3="-0.5412516"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.3021544"
                        y3="-0.2513116"
                        z3="-0.3798349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4970017"
                        y3="0.5449333"
                        z3="-0.4380521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7997898"
                        y3="1.046311"
                        z3="-1.6111765"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1918302"
                        y3="0.2085425"
                        z3="1.89856"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1538996"
                        y3="0.9100579"
                        z3="-2.4799584"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7178972"
                        y3="1.6216949"
                        z3="-1.7267627"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1980332"
                        y3="0.5005376"
                        z3="0.8459846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3132024"
                        y3="-0.5530875"
                        z3="1.1341183"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.593165"
                        y3="1.024429"
                        z3="1.5973222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.18278"
                        y3="0.971168"
                        z3="0.7579919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C5H8O4.CH4/c1-4(2)9(7)5(3)8-6;/h1H2,2-3H3;1H4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,4,14,3,1,12,2,13;8/CRV:1.3,4.3,5.3,6.1,7.1,9.3;/rA:22nO1OC3CHHHCHHHO1O3C3C3HHHCHHH/rB:s1;s2;s3;s4;s4;s4;;s8;s8;s8;;s3s12;s13;s14;s8;s15;s15;s14;s19;s19;s19;/rC:-.422,1.9665,.4276;-1.2351,1.3173,-.41;-.8855,.1945,-.7888;-1.722,-.6863,-1.591;-1.0971,-1.1722,-2.3505;-2.5488,-.1094,-2.0187;-2.1038,-1.4902,-.9466;-1.4555,-.8407,2.0971;-2.5381,-.9811,1.9847;-1.1737,-1.0871,3.128;-.9075,-1.5035,1.4113;.523,-1.6311,-.5413;.3022,-.2513,-.3798;1.497,.5449,-.4381;1.7998,1.0463,-1.6112;-1.1918,.2085,1.8986;1.1539,.9101,-2.48;2.7179,1.6217,-1.7268;2.198,.5005,.846;2.3132,-.5531,1.1341;1.5932,1.0244,1.5973;3.1828,.9712,.758;</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">-1406173.4630255508</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
