<?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="-0.6269328"
                        y3="1.2365072"
                        z3="1.5301532"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0490073"
                        y3="0.8881305"
                        z3="0.3117014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5330807"
                        y3="-0.2519155"
                        z3="0.1677759"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9288905"
                        y3="-0.6229091"
                        z3="-1.1972025"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7757352"
                        y3="0.2179308"
                        z3="-1.8826824"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.9778102"
                        y3="-0.9481914"
                        z3="-1.2180478"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.3038273"
                        y3="-1.4727237"
                        z3="-1.5099639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6331607"
                        y3="-1.134849"
                        z3="1.3206623"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.9346534"
                        y3="-0.5340679"
                        z3="2.1903012"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.6074945"
                        y3="-1.4853687"
                        z3="1.5367284"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.2896299"
                        y3="-1.9889902"
                        z3="1.1247115"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.462572"
                        y3="-1.4910004"
                        z3="0.7225853"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.1799667"
                        y3="-1.4616511"
                        z3="-0.6591816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6773562"
                        y3="-0.1931191"
                        z3="-0.7782099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7962649"
                        y3="0.5316894"
                        z3="-1.8674346"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6198277"
                        y3="3.054691"
                        z3="1.0647481"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5041283"
                        y3="0.1328043"
                        z3="-2.8397516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1925347"
                        y3="1.5439606"
                        z3="-1.7988856"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9191142"
                        y3="-0.1344471"
                        z3="0.6811828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9648692"
                        y3="-0.0388985"
                        z3="1.0056722"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2313297"
                        y3="0.5369583"
                        z3="1.2340206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1122591"
                        y3="3.6154596"
                        z3="0.8611165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a19" 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 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/C3H4O2.C3H6O2.2H/c1-3-2-4-5-3;1-3(2)5-4;;/h1-2H2;1-2H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2;16;22/E:;(1,2);;/CRV:1.3,3.3;3.3,4.1;;/rA:22nO1OC3CHHHCHHHOOC3C3H0HHCHHH0/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;;s15;s15;s12s14;s19;s19;;/rC:-.6269,1.2365,1.5302;-1.049,.8881,.3117;-1.5331,-.2519,.1678;-1.9289,-.6229,-1.1972;-1.7757,.2179,-1.8827;-2.9778,-.9482,-1.218;-1.3038,-1.4727,-1.51;-1.6332,-1.1348,1.3207;-1.9347,-.5341,2.1903;-.6075,-1.4854,1.5367;-2.2896,-1.989,1.1247;1.4626,-1.491,.7226;1.18,-1.4617,-.6592;1.6774,-.1931,-.7782;1.7963,.5317,-1.8674;.6198,3.0547,1.0647;1.5041,.1328,-2.8398;2.1925,1.544,-1.7989;1.9191,-.1344,.6812;2.9649,-.0389,1.0057;1.2313,.537,1.234;1.1123,3.6155,.8611;</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="-0.6269328"
                        y3="1.2365072"
                        z3="1.5301532"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0490073"
                        y3="0.8881305"
                        z3="0.3117014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5330807"
                        y3="-0.2519155"
                        z3="0.1677759"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9288905"
                        y3="-0.6229091"
                        z3="-1.1972025"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7757352"
                        y3="0.2179308"
                        z3="-1.8826824"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.9778102"
                        y3="-0.9481914"
                        z3="-1.2180478"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.3038273"
                        y3="-1.4727237"
                        z3="-1.5099639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6331607"
                        y3="-1.134849"
                        z3="1.3206623"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.9346534"
                        y3="-0.5340679"
                        z3="2.1903012"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.6074945"
                        y3="-1.4853687"
                        z3="1.5367284"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.2896299"
                        y3="-1.9889902"
                        z3="1.1247115"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.462572"
                        y3="-1.4910004"
                        z3="0.7225853"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.1799667"
                        y3="-1.4616511"
                        z3="-0.6591816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6773562"
                        y3="-0.1931191"
                        z3="-0.7782099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7962649"
                        y3="0.5316894"
                        z3="-1.8674346"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6198277"
                        y3="3.054691"
                        z3="1.0647481"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5041283"
                        y3="0.1328043"
                        z3="-2.8397516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1925347"
                        y3="1.5439606"
                        z3="-1.7988856"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9191142"
                        y3="-0.1344471"
                        z3="0.6811828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9648692"
                        y3="-0.0388985"
                        z3="1.0056722"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2313297"
                        y3="0.5369583"
                        z3="1.2340206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1122591"
                        y3="3.6154596"
                        z3="0.8611165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a19" 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 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/C3H4O2.C3H6O2.2H/c1-3-2-4-5-3;1-3(2)5-4;;/h1-2H2;1-2H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2;16;22/E:;(1,2);;/CRV:1.3,3.3;3.3,4.1;;/rA:22nO1OC3CHHHCHHHOOC3C3H0HHCHHH0/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;;s15;s15;s12s14;s19;s19;;/rC:-.6269,1.2365,1.5302;-1.049,.8881,.3117;-1.5331,-.2519,.1678;-1.9289,-.6229,-1.1972;-1.7757,.2179,-1.8827;-2.9778,-.9482,-1.218;-1.3038,-1.4727,-1.51;-1.6332,-1.1348,1.3207;-1.9347,-.5341,2.1903;-.6075,-1.4854,1.5367;-2.2896,-1.989,1.1247;1.4626,-1.491,.7226;1.18,-1.4617,-.6592;1.6774,-.1931,-.7782;1.7963,.5317,-1.8674;.6198,3.0547,1.0647;1.5041,.1328,-2.8398;2.1925,1.544,-1.7989;1.9191,-.1344,.6812;2.9649,-.0389,1.0057;1.2313,.537,1.234;1.1123,3.6155,.8611;</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">-1406245.5931036097</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
