<?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="-1.1207023"
                        y3="0.1409803"
                        z3="-1.4342703"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4910481"
                        y3="0.243823"
                        z3="-0.228071"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2195078"
                        y3="0.0791134"
                        z3="0.8295573"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.534249"
                        y3="0.0564896"
                        z3="2.1092433"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.4544859"
                        y3="-0.42088"
                        z3="1.9681446"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.1532224"
                        y3="-0.4399203"
                        z3="2.8657885"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3026949"
                        y3="1.0790196"
                        z3="2.4534757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6424214"
                        y3="-0.0527301"
                        z3="0.579393"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.8281583"
                        y3="-0.9844036"
                        z3="0.0207592"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.9392605"
                        y3="0.7396742"
                        z3="-0.1284174"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.2142986"
                        y3="-0.0278407"
                        z3="1.5118451"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.1455831"
                        y3="1.4735282"
                        z3="0.0279682"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.9506687"
                        y3="0.5658573"
                        z3="-0.9512349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7672185"
                        y3="0.1148203"
                        z3="-1.0464353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5666196"
                        y3="-0.9464946"
                        z3="-2.0570878"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2285376"
                        y3="-0.7506966"
                        z3="-2.9087455"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.521848"
                        y3="-0.9764874"
                        z3="-2.3815285"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8475833"
                        y3="-1.9199277"
                        z3="-1.6294779"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.8578514"
                        y3="0.605433"
                        z3="-0.1372542"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1051671"
                        y3="1.4206419"
                        z3="0.536348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" 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 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H10O4">
                  <atomArray count="6 10 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/C6H10O4/c1-5(2)10(8)4-6(3)9-7/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,15,19,3,14,12,1,13,2/E:(1,2)/CRV:4.3,5.3,6.3,7.1,8.1,10.3/rA:20nO1O3C3CHHHCHHHO1OC3CHHHC3H/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s2s14;s19;/rC:-1.1207,.141,-1.4343;-.491,.2438,-.2281;-1.2195,.0791,.8296;-.5342,.0565,2.1092;.4545,-.4209,1.9681;-1.1532,-.4399,2.8658;-.3027,1.079,2.4535;-2.6424,-.0527,.5794;-2.8282,-.9844,.0208;-2.9393,.7397,-.1284;-3.2143,-.0278,1.5118;3.1456,1.4735,.028;2.9507,.5659,-.9512;1.7672,.1148,-1.0464;1.5666,-.9465,-2.0571;2.2285,-.7507,-2.9087;.5218,-.9765,-2.3815;1.8476,-1.9199,-1.6295;.8579,.6054,-.1373;1.1052,1.4206,.5363;</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="-1.1207023"
                        y3="0.1409803"
                        z3="-1.4342703"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4910481"
                        y3="0.243823"
                        z3="-0.228071"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2195078"
                        y3="0.0791134"
                        z3="0.8295573"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.534249"
                        y3="0.0564896"
                        z3="2.1092433"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.4544859"
                        y3="-0.42088"
                        z3="1.9681446"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.1532224"
                        y3="-0.4399203"
                        z3="2.8657885"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3026949"
                        y3="1.0790196"
                        z3="2.4534757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6424214"
                        y3="-0.0527301"
                        z3="0.579393"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.8281583"
                        y3="-0.9844036"
                        z3="0.0207592"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.9392605"
                        y3="0.7396742"
                        z3="-0.1284174"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.2142986"
                        y3="-0.0278407"
                        z3="1.5118451"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.1455831"
                        y3="1.4735282"
                        z3="0.0279682"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.9506687"
                        y3="0.5658573"
                        z3="-0.9512349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7672185"
                        y3="0.1148203"
                        z3="-1.0464353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5666196"
                        y3="-0.9464946"
                        z3="-2.0570878"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2285376"
                        y3="-0.7506966"
                        z3="-2.9087455"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.521848"
                        y3="-0.9764874"
                        z3="-2.3815285"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8475833"
                        y3="-1.9199277"
                        z3="-1.6294779"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.8578514"
                        y3="0.605433"
                        z3="-0.1372542"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1051671"
                        y3="1.4206419"
                        z3="0.536348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" 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 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H10O4">
                  <atomArray count="6 10 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/C6H10O4/c1-5(2)10(8)4-6(3)9-7/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,15,19,3,14,12,1,13,2/E:(1,2)/CRV:4.3,5.3,6.3,7.1,8.1,10.3/rA:20nO1O3C3CHHHCHHHO1OC3CHHHC3H/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s2s14;s19;/rC:-1.1207,.141,-1.4343;-.491,.2438,-.2281;-1.2195,.0791,.8296;-.5342,.0565,2.1092;.4545,-.4209,1.9681;-1.1532,-.4399,2.8658;-.3027,1.079,2.4535;-2.6424,-.0527,.5794;-2.8282,-.9844,.0208;-2.9393,.7397,-.1284;-3.2143,-.0278,1.5118;3.1456,1.4735,.028;2.9507,.5659,-.9512;1.7672,.1148,-1.0464;1.5666,-.9465,-2.0571;2.2285,-.7507,-2.9087;.5218,-.9765,-2.3815;1.8476,-1.9199,-1.6295;.8579,.6054,-.1373;1.1052,1.4206,.5363;</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">-1402872.2842718966</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
