<?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="-0.2595796"
                        y3="1.6764878"
                        z3="-1.4963574"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7176961"
                        y3="0.4148662"
                        z3="-1.2761464"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5035137"
                        y3="0.2660215"
                        z3="-0.2774756"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.853767"
                        y3="-1.0441508"
                        z3="0.0830911"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7902656"
                        y3="-1.7771442"
                        z3="-0.7283924"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.7542475"
                        y3="-1.1319334"
                        z3="0.6962843"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.9005218"
                        y3="-1.4732011"
                        z3="0.8770902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9080828"
                        y3="1.4664178"
                        z3="0.4653236"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2453804"
                        y3="2.2197878"
                        z3="-0.2599688"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.0339411"
                        y3="1.9181966"
                        z3="0.9545136"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6791063"
                        y3="1.2328732"
                        z3="1.2060519"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.7608969"
                        y3="-1.9469136"
                        z3="-0.6404375"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.2822486"
                        y3="-0.6738726"
                        z3="-0.4142196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0859041"
                        y3="-0.166569"
                        z3="-0.2174014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.77011"
                        y3="1.1708114"
                        z3="0.0951169"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.656209"
                        y3="1.8089733"
                        z3="0.1756269"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1606186"
                        y3="1.2024578"
                        z3="1.0107347"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9576703"
                        y3="1.5446568"
                        z3="-0.7421175"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4620541"
                        y3="-1.4198354"
                        z3="-0.3918802"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8130081"
                        y3="-1.7840227"
                        z3="0.6610694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7321573"
                        y3="-1.5755512"
                        z3="-1.1946456"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.034775"
                        y3="-1.9283561"
                        z3="1.4141396"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" 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/C3H5O2.C3H6O2.H/c1-3-2-4-5-3;1-3(2)5-4;/h2H2,1H3;1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2;22/E:;(1,2);/CRV:3.3;3.3,4.1;/rA:22nO1OC3CHHHCHHHOOC3CHHHCHHH0/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s12s14;s19;s19;;/rC:-.2596,1.6765,-1.4964;-.7177,.4149,-1.2761;-1.5035,.266,-.2775;-1.8538,-1.0442,.0831;-1.7903,-1.7771,-.7284;-2.7542,-1.1319,.6963;-.9005,-1.4732,.8771;-1.9081,1.4664,.4653;-2.2454,2.2198,-.26;-1.0339,1.9182,.9545;-2.6791,1.2329,1.2061;2.7609,-1.9469,-.6404;3.2822,-.6739,-.4142;2.0859,-.1666,-.2174;1.7701,1.1708,.0951;2.6562,1.809,.1756;1.1606,1.2025,1.0107;.9577,1.5447,-.7421;1.4621,-1.4198,-.3919;.813,-1.784,.6611;.7322,-1.5756,-1.1946;-.0348,-1.9284,1.4141;</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="-0.2595796"
                        y3="1.6764878"
                        z3="-1.4963574"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7176961"
                        y3="0.4148662"
                        z3="-1.2761464"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5035137"
                        y3="0.2660215"
                        z3="-0.2774756"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.853767"
                        y3="-1.0441508"
                        z3="0.0830911"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.7902656"
                        y3="-1.7771442"
                        z3="-0.7283924"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.7542475"
                        y3="-1.1319334"
                        z3="0.6962843"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.9005218"
                        y3="-1.4732011"
                        z3="0.8770902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9080828"
                        y3="1.4664178"
                        z3="0.4653236"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2453804"
                        y3="2.2197878"
                        z3="-0.2599688"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.0339411"
                        y3="1.9181966"
                        z3="0.9545136"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6791063"
                        y3="1.2328732"
                        z3="1.2060519"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.7608969"
                        y3="-1.9469136"
                        z3="-0.6404375"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.2822486"
                        y3="-0.6738726"
                        z3="-0.4142196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0859041"
                        y3="-0.166569"
                        z3="-0.2174014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.77011"
                        y3="1.1708114"
                        z3="0.0951169"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.656209"
                        y3="1.8089733"
                        z3="0.1756269"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1606186"
                        y3="1.2024578"
                        z3="1.0107347"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9576703"
                        y3="1.5446568"
                        z3="-0.7421175"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.4620541"
                        y3="-1.4198354"
                        z3="-0.3918802"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8130081"
                        y3="-1.7840227"
                        z3="0.6610694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7321573"
                        y3="-1.5755512"
                        z3="-1.1946456"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.034775"
                        y3="-1.9283561"
                        z3="1.4141396"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" 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/C3H5O2.C3H6O2.H/c1-3-2-4-5-3;1-3(2)5-4;/h2H2,1H3;1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2;22/E:;(1,2);/CRV:3.3;3.3,4.1;/rA:22nO1OC3CHHHCHHHOOC3CHHHCHHH0/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s12s14;s19;s19;;/rC:-.2596,1.6765,-1.4964;-.7177,.4149,-1.2761;-1.5035,.266,-.2775;-1.8538,-1.0442,.0831;-1.7903,-1.7771,-.7284;-2.7542,-1.1319,.6963;-.9005,-1.4732,.8771;-1.9081,1.4664,.4653;-2.2454,2.2198,-.26;-1.0339,1.9182,.9545;-2.6791,1.2329,1.2061;2.7609,-1.9469,-.6404;3.2822,-.6739,-.4142;2.0859,-.1666,-.2174;1.7701,1.1708,.0951;2.6562,1.809,.1756;1.1606,1.2025,1.0107;.9577,1.5447,-.7421;1.4621,-1.4198,-.3919;.813,-1.784,.6611;.7322,-1.5756,-1.1946;-.0348,-1.9284,1.4141;</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">-1405934.9559548686</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
