<?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="1.6259078"
                        y3="1.2783717"
                        z3="-1.5142218"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.623589"
                        y3="-1.0688166"
                        z3="0.939798"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4853239"
                        y3="-0.7936135"
                        z3="1.7512944"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7210695"
                        y3="-0.0979083"
                        z3="0.9024904"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.311265"
                        y3="-0.8673147"
                        z3="-0.2093019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1534916"
                        y3="1.3235549"
                        z3="0.7083391"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.6190889"
                        y3="1.8381108"
                        z3="-0.1003203"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.0335105"
                        y3="1.8728058"
                        z3="1.650649"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2239985"
                        y3="1.2187725"
                        z3="0.4820105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8119415"
                        y3="-0.2156023"
                        z3="1.3182533"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3302962"
                        y3="-1.1603959"
                        z3="1.0906587"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6895199"
                        y3="-0.2092537"
                        z3="2.4093892"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3936945"
                        y3="0.632003"
                        z3="0.9436718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5549508"
                        y3="-2.2975901"
                        z3="-0.3124316"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.242045"
                        y3="-2.6028115"
                        z3="0.4889881"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.3772542"
                        y3="-2.8720609"
                        z3="-0.4230634"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.1001849"
                        y3="-2.4067906"
                        z3="-1.2641365"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.0520852"
                        y3="2.0156076"
                        z3="-2.350473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6583224"
                        y3="2.9113327"
                        z3="-2.087032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8661687"
                        y3="1.8463421"
                        z3="-3.4351662"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2633274"
                        y3="-0.344743"
                        z3="-0.9893958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H10O2.CH2O/c1-4-5(2,3)7-6;1-2/h4H,1-3H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,5,4,2,3;18,1/E:(2,3);/CRV:4.3,6.1;1.3,2.1/rA:21nO1O1OCC3CHHHCHHHCHHHC3HHH/rB:;s2;s3;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s5;/rC:1.6259,1.2784,-1.5142;-2.6236,-1.0688,.9398;-1.4853,-.7936,1.7513;-.7211,-.0979,.9025;-.3113,-.8673,-.2093;-1.1535,1.3236,.7083;-.6191,1.8381,-.1003;-1.0335,1.8728,1.6506;-2.224,1.2188,.482;.8119,-.2156,1.3183;1.3303,-1.1604,1.0907;.6895,-.2093,2.4094;1.3937,.632,.9437;-.555,-2.2976,-.3124;-1.242,-2.6028,.489;.3773,-2.8721,-.4231;-1.1002,-2.4068,-1.2641;2.0521,2.0156,-2.3505;2.6583,2.9113,-2.087;1.8662,1.8463,-3.4352;.2633,-.3447,-.9894;</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="1.6259078"
                        y3="1.2783717"
                        z3="-1.5142218"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.623589"
                        y3="-1.0688166"
                        z3="0.939798"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4853239"
                        y3="-0.7936135"
                        z3="1.7512944"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7210695"
                        y3="-0.0979083"
                        z3="0.9024904"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.311265"
                        y3="-0.8673147"
                        z3="-0.2093019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1534916"
                        y3="1.3235549"
                        z3="0.7083391"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.6190889"
                        y3="1.8381108"
                        z3="-0.1003203"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.0335105"
                        y3="1.8728058"
                        z3="1.650649"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2239985"
                        y3="1.2187725"
                        z3="0.4820105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8119415"
                        y3="-0.2156023"
                        z3="1.3182533"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3302962"
                        y3="-1.1603959"
                        z3="1.0906587"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6895199"
                        y3="-0.2092537"
                        z3="2.4093892"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3936945"
                        y3="0.632003"
                        z3="0.9436718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5549508"
                        y3="-2.2975901"
                        z3="-0.3124316"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.242045"
                        y3="-2.6028115"
                        z3="0.4889881"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.3772542"
                        y3="-2.8720609"
                        z3="-0.4230634"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.1001849"
                        y3="-2.4067906"
                        z3="-1.2641365"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.0520852"
                        y3="2.0156076"
                        z3="-2.350473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6583224"
                        y3="2.9113327"
                        z3="-2.087032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8661687"
                        y3="1.8463421"
                        z3="-3.4351662"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2633274"
                        y3="-0.344743"
                        z3="-0.9893958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H10O2.CH2O/c1-4-5(2,3)7-6;1-2/h4H,1-3H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,5,4,2,3;18,1/E:(2,3);/CRV:4.3,6.1;1.3,2.1/rA:21nO1O1OCC3CHHHCHHHCHHHC3HHH/rB:;s2;s3;s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s5;/rC:1.6259,1.2784,-1.5142;-2.6236,-1.0688,.9398;-1.4853,-.7936,1.7513;-.7211,-.0979,.9025;-.3113,-.8673,-.2093;-1.1535,1.3236,.7083;-.6191,1.8381,-.1003;-1.0335,1.8728,1.6506;-2.224,1.2188,.482;.8119,-.2156,1.3183;1.3303,-1.1604,1.0907;.6895,-.2093,2.4094;1.3937,.632,.9437;-.555,-2.2976,-.3124;-1.242,-2.6028,.489;.3773,-2.8721,-.4231;-1.1002,-2.4068,-1.2641;2.0521,2.0156,-2.3505;2.6583,2.9113,-2.087;1.8662,1.8463,-3.4352;.2633,-.3447,-.9894;</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">-1209192.5896442276</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
