<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271992</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.84018"
                        y3="0.25573"
                        z3="2.34191"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.71821"
                        y3="2.05887"
                        z3="-0.59696"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.68227"
                        y3="2.04057"
                        z3="1.45076"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.99304"
                        y3="0.33337"
                        z3="0.92194"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.42605"
                        y3="0.55784"
                        z3="0.37554"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.33685"
                        y3="-0.64872"
                        z3="0.63447"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.67166"
                        y3="-0.9093"
                        z3="0.37254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.90093"
                        y3="1.56579"
                        z3="0.66038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.73815"
                        y3="-0.36315"
                        z3="0.16886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.13901"
                        y3="-0.93046"
                        z3="-0.94919"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.80039"
                        y3="-2.04709"
                        z3="1.17913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.14309"
                        y3="-0.72969"
                        z3="-1.12371"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.64868"
                        y3="0.27769"
                        z3="1.02361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.74222"
                        y3="-2.08394"
                        z3="-1.45556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.40655"
                        y3="-3.19849"
                        z3="0.66868"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.87879"
                        y3="-3.21803"
                        z3="-0.64732"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.44563"
                        y3="-0.46094"
                        z3="-1.55295"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.94946"
                        y3="0.54426"
                        z3="0.58942"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.52141"
                        y3="3.23614"
                        z3="-0.9788"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.35133"
                        y3="0.17566"
                        z3="-0.69869"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.09345"
                        y3="3.51509"
                        z3="-2.40186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3712"
                        y3="0.78129"
                        z3="-0.71026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.85899"
                        y3="1.45964"
                        z3="0.85873"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.32333"
                        y3="-0.89101"
                        z3="1.72023"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.93012"
                        y3="-1.55062"
                        z3="0.13176"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.03202"
                        y3="-0.04463"
                        z3="-1.58005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.41821"
                        y3="-2.03033"
                        z3="2.20211"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.70811"
                        y3="0.3968"
                        z3="2.80063"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.44299"
                        y3="-1.22458"
                        z3="-1.7934"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.34007"
                        y3="0.56723"
                        z3="2.02664"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.10698"
                        y3="-2.09963"
                        z3="-2.48131"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.50862"
                        y3="-4.08137"
                        z3="1.29797"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.35152"
                        y3="-4.1153"
                        z3="-1.04345"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.75546"
                        y3="-0.74913"
                        z3="-2.55589"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.65229"
                        y3="1.04014"
                        z3="1.25677"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.5848"
                        y3="2.95936"
                        z3="-0.87836"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.27386"
                        y3="4.04748"
                        z3="-0.27282"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.36471"
                        y3="0.38292"
                        z3="-1.03409"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.59788"
                        y3="4.40451"
                        z3="-2.7999"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.00924"
                        y3="3.68527"
                        z3="-2.46929"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.32205"
                        y3="2.67145"
                        z3="-3.06712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C18H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21695.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000271992.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271992</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 28 8 19 8 5 7 8 6 22 23 9 24 25 10 11 12 13 14 26 15 27 17 29 18 30 16 31 16 32 33 20 34 20 35 21 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4303 0.9918 1.3629 1.4754 1.2086 1.5371 1.5187 1.5529 1.5338 1.1099 1.1109 1.504 1.1125 1.1098 1.4021 1.4006 1.4032 1.4037 1.3967 1.0928 1.3978 1.0922 1.3975 1.0879 1.397 1.0886 1.3993 1.0888 1.3983 1.089 1.0888 1.3983 1.0885 1.3988 1.0887 1.512 1.1034 1.1036 1.0874 1.0972 1.0996 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 8 1 1 1 5 5 7 4 4 4 6 6 22 5 5 5 9 9 24 4 4 10 2 2 3 6 6 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 20 13 13 20 2 2 2 21 21 36 17 17 18 19 19 19 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">28 19 5 7 8 7 8 8 6 22 23 22 23 23 9 24 25 24 25 25 10 11 11 3 4 4 12 13 13 14 26 26 15 27 27 17 29 29 18 30 30 16 31 31 16 32 32 15 33 33 20 34 34 20 35 35 21 36 37 36 37 37 18 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">110.9733 117.0299 105.1986 111.2524 105.8298 113.7917 111.3446 109.0984 111.9221 109.3616 108.888 110.6633 109.4953 106.3396 110.5887 109.2001 110.1945 110.7814 110.8271 105.108 120.1526 119.8298 119.9988 123.2226 111.3542 125.4219 120.2946 120.169 119.5358 119.8802 119.9572 120.1626 119.9155 119.655 120.4277 120.1097 120.0096 119.8807 120.1224 119.9059 119.9717 120.1375 119.8767 119.9858 120.1107 119.8315 120.0576 119.9546 120.0083 120.037 120.2373 119.8255 119.9372 120.228 119.835 119.937 103.6922 107.5132 107.3941 113.8743 113.7632 110.0209 119.7666 120.1295 120.1039 111.1529 111.4305 111.6803 107.7944 107.8894 106.6747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">28 28 28 19 19 8 8 8 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 4 4 11 11 4 4 10 10 6 6 13 13 6 6 12 12 7 7 26 26 7 7 27 27 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 34 34 13 13 35 35 2 2 2 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">4 4 4 8 8 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">5 7 8 3 4 21 36 37 6 22 23 6 22 23 6 22 23 10 11 10 11 10 11 2 3 2 3 2 3 9 24 25 9 24 25 9 24 25 12 13 12 13 12 13 14 26 14 26 15 27 15 27 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 20 34 20 34 20 35 20 35 15 33 15 33 14 33 14 33 18 38 18 38 17 38 17 38 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">162.1532 -74.1913 44.1797 0.4371 -179.9512 -179.6596 -58.7492 59.6139 65.4714 -171.5311 -55.7207 -56.5525 66.445 -177.7446 179.6541 -57.3484 58.462 168.1204 -13.4581 -73.2666 105.1549 51.7354 -129.8431 156.53 -23.8685 42.7412 -137.6574 -83.6759 95.9256 -176.3315 -54.1806 60.7902 61.4116 -176.4375 -61.4667 -55.4909 66.66 -178.3692 -93.1169 86.6094 145.6642 -34.6095 29.3926 -150.881 178.933 -1.1602 0.5142 -179.579 -179.0348 0.4789 -0.6109 178.9028 179.9188 -0.1259 0.1907 -179.854 -179.9044 0.0985 -0.176 179.8269 -0.1022 179.8731 179.9911 -0.0335 0.2959 -179.8166 -179.214 0.6735 -0.0901 179.8749 179.9546 -0.0805 0.0604 -179.9055 -179.9424 0.0916 -0.2129 179.8519 179.8118 -0.1234 0.1159 -179.9489 -179.7714 0.1638 -0.0266 179.9317 -179.9915 -0.0332 0.0414 -179.9169 -179.9926 0.049 -177.9106 -57.6527 61.5405 65.5674 -174.1747 -54.9814 -61.5861 58.6718 177.8651</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12198 LenP2D= 38528.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 250 RedAO= T EigKep= 8.75D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00174 0.00317 0.00387 0.00528 0.00607 0.00688 0.00712 0.01061 0.01508 0.01513 0.02031 0.02056 0.02080 0.02086 0.02094 0.02098 0.02105 0.02106 0.02108 0.02109 0.02113 0.02114 0.02116 0.02117 0.02119 0.02120 0.02164 0.03843 0.04265 0.04339 0.04781 0.05400 0.05425 0.05528 0.05582 0.05674 0.05853 0.06556 0.08035 0.08296 0.09073 0.11175 0.12145 0.12679 0.13483 0.15166 0.15634 0.15960 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16022 0.16087 0.16537 0.18188 0.21960 0.21978 0.21999 0.21999 0.22022 0.22281 0.22355 0.23224 0.23425 0.23915 0.25012 0.25187 0.25779 0.26564 0.26941 0.29330 0.30443 0.31017 0.31653 0.32272 0.32475 0.32584 0.32635 0.32810 0.33294 0.33316 0.33773 0.33975 0.34039 0.34562 0.34596 0.34933 0.34949 0.34957 0.34962 0.34976 0.35033 0.35081 0.35258 0.36337 0.40627 0.41618 0.41633 0.41731 0.42122 0.45254 0.45498 0.45571 0.45845 0.45909 0.45949 0.46114 0.48666 0.50952 0.51965 0.87491</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.76095193D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00127717 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000074 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">2.76735 1.88704 2.60036 2.84170 2.37798 2.93579 2.92948 2.93052 2.93138 2.08686 2.09093 2.87473 2.08797 2.09018 2.68133 2.67403 2.68171 2.68281 2.66876 2.06967 2.67127 2.06685 2.67141 2.07418 2.67017 2.07385 2.67359 2.07133 2.67084 2.07115 2.07093 2.67272 2.07168 2.67355 2.07163 2.87927 2.08715 2.08712 2.07114 2.08848 2.08485 2.08511 1.86875 2.03070 1.87545 1.93075 1.85637 1.95934 1.93715 1.90207 1.95984 1.90931 1.88712 1.92409 1.90592 1.87528 1.94104 1.88406 1.90423 1.93337 1.92465 1.87471 2.11393 2.08822 2.08069 2.16289 1.98621 2.13409 2.11163 2.10568 2.06539 2.10003 2.09313 2.08995 2.10107 2.06849 2.11352 2.11107 2.08091 2.09118 2.11113 2.08026 2.09176 2.09977 2.08901 2.09441 2.09984 2.08811 2.09523 2.08496 2.09862 2.09961 2.09657 2.09284 2.09376 2.09662 2.09287 2.09368 1.86250 1.88180 1.88159 1.97083 1.96962 1.89340 2.08559 2.09873 2.09885 1.91241 1.93759 1.93853 1.89005 1.88920 1.89476 2.36324 -1.77553 0.28760 -0.03502 3.10776 -3.14136 -1.01946 1.02147 1.02792 -3.11313 -1.07595 -1.09876 1.04337 3.08055 3.05092 -1.09014 0.94704 -3.13465 -0.02154 -1.03981 2.07330 1.11349 -2.05659 2.89974 -0.24069 0.86498 -2.27545 -1.30149 1.84127 -3.06407 -0.93978 1.09230 1.08535 -3.07355 -1.04147 -0.97110 1.15319 -3.09792 -1.61194 1.49576 2.57594 -0.59955 0.50296 -2.67252 3.11703 -0.03797 0.00380 3.13198 -3.11973 0.00651 -0.00608 3.12016 3.10730 -0.04217 -0.00117 3.13255 -3.10730 0.04260 0.00128 -3.13200 0.00054 3.14002 -3.12767 0.01181 0.00405 3.14045 -3.12179 0.01461 -0.00082 3.13561 -3.13450 0.00194 0.00060 -3.13538 3.13382 -0.00216 -0.00262 3.13998 3.14109 0.00050 0.00034 3.14092 -3.13605 0.00454 0.00271 3.13821 -3.13373 0.00178 -0.00260 -3.13810 3.13338 -0.00212 -3.13411 -1.04727 1.06272 1.08462 -3.11173 -1.00174 -1.07059 1.01625 3.12624</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="214">0.00001 0.00011 0.00015 -0.00014 0.00000 0.00057 -0.00046 -0.00033 -0.00003 0.00004 -0.00008 0.00003 -0.00002 -0.00005 -0.00005 -0.00001 -0.00006 -0.00005 -0.00007 -0.00002 -0.00009 -0.00003 -0.00008 -0.00003 -0.00007 -0.00003 -0.00008 -0.00003 -0.00007 -0.00003 -0.00005 -0.00006 -0.00005 -0.00007 -0.00005 0.00002 0.00001 0.00001 -0.00005 0.00000 -0.00007 -0.00008 0.00033 -0.00012 0.00015 0.00006 -0.00017 -0.00019 -0.00051 0.00064 -0.00013 -0.00008 0.00000 0.00010 -0.00004 0.00015 -0.00009 0.00005 0.00000 -0.00003 -0.00005 0.00012 0.00007 -0.00002 -0.00005 -0.00016 0.00017 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00010 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00023 0.00002 0.00007 0.00002 0.00003 0.00009 -0.00293 -0.00303 -0.00233 0.00051 0.00060 -0.00099 -0.00106 -0.00108 -0.00107 -0.00108 -0.00094 -0.00113 -0.00113 -0.00100 -0.00145 -0.00146 -0.00132 -0.00101 -0.00108 -0.00090 -0.00098 -0.00122 -0.00129 0.00054 0.00063 0.00072 0.00081 0.00086 0.00095 0.00021 0.00015 0.00032 0.00032 0.00026 0.00043 0.00010 0.00004 0.00022 0.00038 0.00044 0.00039 0.00045 0.00029 0.00035 -0.00031 -0.00045 -0.00024 -0.00038 0.00039 0.00051 0.00032 0.00044 0.00002 -0.00003 -0.00004 -0.00009 -0.00002 0.00001 0.00004 0.00007 -0.00003 -0.00007 0.00011 0.00007 -0.00013 -0.00021 -0.00026 -0.00033 -0.00002 0.00001 0.00003 0.00006 0.00001 -0.00002 -0.00002 -0.00005 0.00022 0.00012 0.00026 0.00017 -0.00014 -0.00005 -0.00006 0.00003 0.00007 0.00011 0.00004 0.00008 -0.00006 -0.00010 -0.00003 -0.00008 0.00041 0.00031 0.00048 0.00047 0.00036 0.00053 0.00053 0.00043 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="214">2.76736 1.88715 2.60051 2.84156 2.37798 2.93636 2.92901 2.93019 2.93136 2.08690 2.09086 2.87476 2.08795 2.09013 2.68128 2.67402 2.68164 2.68276 2.66869 2.06965 2.67118 2.06682 2.67133 2.07414 2.67009 2.07381 2.67351 2.07130 2.67077 2.07112 2.07088 2.67265 2.07163 2.67348 2.07158 2.87928 2.08716 2.08712 2.07109 2.08848 2.08478 2.08503 1.86908 2.03058 1.87561 1.93081 1.85621 1.95916 1.93664 1.90271 1.95972 1.90924 1.88712 1.92419 1.90588 1.87543 1.94096 1.88411 1.90424 1.93334 1.92460 1.87483 2.11399 2.08820 2.08065 2.16273 1.98638 2.13408 2.11162 2.10569 2.06540 2.10003 2.09313 2.08994 2.10110 2.06839 2.11360 2.11106 2.08091 2.09118 2.11113 2.08027 2.09176 2.09980 2.08896 2.09443 2.09985 2.08807 2.09526 2.08493 2.09861 2.09964 2.09658 2.09283 2.09376 2.09662 2.09287 2.09369 1.86251 1.88177 1.88166 1.97077 1.96966 1.89336 2.08558 2.09872 2.09887 1.91218 1.93761 1.93859 1.89007 1.88923 1.89484 2.36031 -1.77856 0.28527 -0.03451 3.10836 3.14083 -1.02052 1.02039 1.02685 -3.11421 -1.07689 -1.09989 1.04223 3.07955 3.04946 -1.09160 0.94572 -3.13566 -0.02262 -1.04071 2.07233 1.11227 -2.05788 2.90028 -0.24006 0.86570 -2.27464 -1.30064 1.84221 -3.06386 -0.93963 1.09262 1.08567 -3.07329 -1.04104 -0.97099 1.15323 -3.09770 -1.61156 1.49620 2.57632 -0.59910 0.50325 -2.67217 3.11672 -0.03843 0.00356 3.13160 -3.11935 0.00702 -0.00576 3.12060 3.10732 -0.04219 -0.00121 3.13247 -3.10732 0.04262 0.00132 -3.13193 0.00051 3.13995 -3.12755 0.01188 0.00391 3.14024 -3.12205 0.01428 -0.00084 3.13563 -3.13446 0.00200 0.00060 -3.13541 3.13380 -0.00221 -0.00241 3.14010 3.14135 0.00067 0.00020 3.14088 -3.13610 0.00457 0.00277 3.13832 -3.13369 0.00186 -0.00266 -3.13821 3.13335 -0.00220 -3.13369 -1.04696 1.06319 1.08509 -3.11137 -1.00121 -1.07005 1.01668 3.12683</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000139 0.000021 0.005506 0.001277</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.849954e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 28 8 19 8 5 7 8 6 22 23 9 24 25 10 11 12 13 14 26 15 27 17 29 18 30 16 31 16 32 33 20 34 20 35 21 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4644 0.9986 1.3761 1.5038 1.2584 1.5536 1.5502 1.5508 1.5512 1.1043 1.1065 1.5212 1.1049 1.1061 1.4189 1.415 1.4191 1.4197 1.4122 1.0952 1.4136 1.0937 1.4136 1.0976 1.413 1.0974 1.4148 1.0961 1.4133 1.096 1.0959 1.4143 1.0963 1.4148 1.0963 1.5236 1.1045 1.1045 1.096 1.1052 1.1033 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">4 8 1 1 1 5 5 7 4 4 4 6 6 22 5 5 5 9 9 24 4 4 10 2 2 3 6 6 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 20 13 13 20 2 2 2 21 21 36 17 17 18 19 19 19 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">28 19 5 7 8 7 8 8 6 22 23 22 23 23 9 24 25 24 25 25 10 11 11 3 4 4 12 13 13 14 26 26 15 27 27 17 29 29 18 30 30 16 31 31 16 32 32 15 33 33 20 34 34 20 35 35 21 36 37 36 37 37 18 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">107.0716 116.3508 107.4556 110.6239 106.3624 112.2622 110.9903 108.9804 112.2907 109.3955 108.1239 110.2421 109.2013 107.4454 111.2136 107.9485 109.1046 110.774 110.2745 107.4129 121.1192 119.6461 119.2148 123.9244 113.8012 122.2743 120.9876 120.6467 118.338 120.3229 119.9275 119.7451 120.3826 118.5155 121.0959 120.9555 119.2271 119.8159 120.9589 119.1903 119.849 120.3078 119.6914 120.0007 120.3118 119.6397 120.0479 119.4592 120.2418 120.299 120.1245 119.9111 119.9637 120.1275 119.9129 119.9589 106.7131 107.8189 107.8069 112.92 112.8512 108.4835 119.4954 120.2483 120.2554 109.5729 111.0157 111.0693 108.2919 108.2431 108.5615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">28 28 28 19 19 8 8 8 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 4 4 11 11 4 4 10 10 6 6 13 13 6 6 12 12 7 7 26 26 7 7 27 27 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 34 34 13 13 35 35 2 2 2 36 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">4 4 4 8 8 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">5 7 8 3 4 21 36 37 6 22 23 6 22 23 6 22 23 10 11 10 11 10 11 2 3 2 3 2 3 9 24 25 9 24 25 9 24 25 12 13 12 13 12 13 14 26 14 26 15 27 15 27 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 20 34 20 34 20 35 20 35 15 33 15 33 14 33 14 33 18 38 18 38 17 38 17 38 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">135.4037 -101.7306 16.478 -2.0064 178.0617 180.0134 -58.4109 58.5258 58.8955 -178.3695 -61.6475 -62.9546 59.7805 176.5025 174.8046 -62.4603 54.2616 -179.602 -1.2341 -59.5765 118.7914 63.7983 -117.8338 166.1426 -13.7905 49.5595 -130.3736 -74.5699 105.4969 -175.5581 -53.8456 62.584 62.1858 -176.1017 -59.6721 -55.6397 66.0729 -177.4976 -92.3576 85.7005 147.5903 -34.3517 28.8176 -153.1244 178.5925 -2.1757 0.2177 179.4495 -178.7476 0.3729 -0.3485 178.772 178.035 -2.4161 -0.0668 179.4821 -178.0353 2.4411 0.0732 -179.4504 0.0309 179.9101 -179.2022 0.6769 0.2319 179.9348 -178.8656 0.8373 -0.047 179.6574 -179.5933 0.1111 0.0343 -179.6442 179.5547 -0.1237 -0.1502 179.9076 179.971 0.0289 0.0195 179.9617 -179.6821 0.26 0.155 179.8064 -179.5493 0.1021 -0.1487 -179.8001 179.5296 -0.1217 -179.571 -60.0042 60.8891 62.1442 -178.289 -57.3956 -61.34 58.2267</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.840176"
                                 y3="0.255728"
                                 z3="2.341909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.718207"
                                 y3="2.058868"
                                 z3="-0.596961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.682266"
                                 y3="2.040571"
                                 z3="1.450764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.99304"
                                 y3="0.33337"
                                 z3="0.921941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.426046"
                                 y3="0.557838"
                                 z3="0.375537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.336847"
                                 y3="-0.648721"
                                 z3="0.634473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.671661"
                                 y3="-0.909295"
                                 z3="0.372542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.900927"
                                 y3="1.565789"
                                 z3="0.660384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.738149"
                                 y3="-0.36315"
                                 z3="0.168863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.13901"
                                 y3="-0.930458"
                                 z3="-0.949187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.800385"
                                 y3="-2.047086"
                                 z3="1.17913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.143093"
                                 y3="-0.729685"
                                 z3="-1.123708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.648682"
                                 y3="0.277692"
                                 z3="1.023613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.742217"
                                 y3="-2.083945"
                                 z3="-1.455555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.406555"
                                 y3="-3.198489"
                                 z3="0.668677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.878785"
                                 y3="-3.218034"
                                 z3="-0.64732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.44563"
                                 y3="-0.460941"
                                 z3="-1.552952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.949459"
                                 y3="0.544264"
                                 z3="0.589417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.521405"
                                 y3="3.236144"
                                 z3="-0.978801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.351327"
                                 y3="0.175662"
                                 z3="-0.698687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.093452"
                                 y3="3.51509"
                                 z3="-2.401857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.371199"
                                 y3="0.781285"
                                 z3="-0.710263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.85899"
                                 y3="1.45964"
                                 z3="0.858726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.323327"
                                 y3="-0.891014"
                                 z3="1.720226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.930118"
                                 y3="-1.550624"
                                 z3="0.131758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.032018"
                                 y3="-0.044627"
                                 z3="-1.58005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.418213"
                                 y3="-2.030328"
                                 z3="2.202107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.708114"
                                 y3="0.396799"
                                 z3="2.80063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.442994"
                                 y3="-1.224581"
                                 z3="-1.793396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.34007"
                                 y3="0.567228"
                                 z3="2.026635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.106983"
                                 y3="-2.099628"
                                 z3="-2.48131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.508616"
                                 y3="-4.081372"
                                 z3="1.297969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.351519"
                                 y3="-4.115297"
                                 z3="-1.04345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.755455"
                                 y3="-0.749125"
                                 z3="-2.555887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.652288"
                                 y3="1.040143"
                                 z3="1.256772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.584803"
                                 y3="2.959355"
                                 z3="-0.878363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.273855"
                                 y3="4.047485"
                                 z3="-0.272823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.364711"
                                 y3="0.38292"
                                 z3="-1.034094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.597881"
                                 y3="4.404508"
                                 z3="-2.799899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.009241"
                                 y3="3.685269"
                                 z3="-2.469293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.322054"
                                 y3="2.671453"
                                 z3="-3.067118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.860416 7.394386 7.881317 5.328326 7.447579 7.080422 9.280453 9.672953 0.000000 4.823866 2.090074 2.676799 4.106409 4.459537 5.992888 5.034759 2.677455 6.690962 5.025492 6.283004 7.272461 7.139225 6.262001 7.308089 7.300271 8.192442 8.074174 1.103612 8.562463 2.201994 4.225604 4.218064 6.426565 6.462813 4.302640 6.617946 4.805589 7.235709 6.993987 6.584718 8.282561 8.269597 8.810848 8.614378 1.808118 0.000000 7.957636 8.266405 9.527335 7.613477 6.106177 5.397019 8.260249 8.520047 3.893029 8.604966 8.801823 3.409508 3.409112 9.444532 9.626060 9.927673 2.159673 2.159805 9.333113 1.087383 9.122598 6.015459 5.920731 5.884279 5.884947 8.425314 8.767592 8.937326 4.305864 4.307027 9.898003 10.203154 10.706968 2.487385 2.487480 10.278867 9.414531 0.000000 6.836673 3.335984 4.864510 5.744717 5.833044 7.267195 6.257697 4.529639 7.747085 5.665471 7.621794 7.882153 8.406510 6.627829 8.359018 7.925632 8.650926 9.129693 2.165022 9.245980 1.097247 5.129304 5.831616 7.990617 7.516980 4.647906 8.235217 6.944015 7.622999 8.560339 6.531804 9.423940 8.731561 8.982818 9.789832 2.598997 2.572658 9.980946 0.000000 5.910837 2.579426 4.568467 4.768224 4.464743 5.824170 5.442871 3.883578 6.114940 4.989192 6.840818 6.208405 6.745978 6.108576 7.693209 7.380405 6.912768 7.397819 2.170235 7.477246 1.099555 3.665095 4.418079 6.628372 6.159639 3.968495 7.393057 6.250964 6.039983 6.989424 6.153511 8.761341 8.268502 7.273450 8.078132 3.113122 2.560260 8.206124 1.774932 0.000000 6.106493 2.615639 4.575918 4.810977 4.885826 6.173564 5.007597 3.910769 6.729491 4.182451 6.369252 6.724018 7.623245 5.038599 6.958414 6.391512 7.609608 8.412496 2.172484 8.409472 1.098433 4.047359 5.196132 6.992756 6.215735 3.110078 7.119579 6.323088 6.285470 7.901502 4.870575 8.042974 7.156466 7.877363 9.216687 2.543240 3.115104 9.210345 1.775096 1.763149 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3661480 0.1933831 0.1601412</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.05079 -0.04046 -0.02995 -0.02664 -0.02340 0.04985 0.05459 0.07718 0.09199 0.09681 0.10163 0.10335 0.10551 0.12067 0.12678 0.13221 0.13510 0.13786 0.14173 0.14644 0.14890 0.15135 0.15422 0.15952 0.16555 0.16602 0.17391 0.17545 0.18457 0.18623 0.19018 0.20097 0.21280 0.21502 0.22237 0.22531 0.23651 0.24145 0.24477 0.24890 0.26085 0.26523 0.27069 0.27361 0.28007 0.28241 0.29058 0.29654 0.29874 0.30210 0.31073 0.31915 0.32221 0.33451 0.33511 0.34158 0.34910 0.35512 0.36221 0.36596 0.36684 0.37211 0.37418 0.38164 0.38783 0.39273 0.40000 0.40618 0.41181 0.41333 0.41714 0.42459 0.42673 0.43587 0.44773 0.45096 0.45875 0.46618 0.48049 0.48312 0.49781 0.50471 0.50837 0.51589 0.53089 0.53261 0.54247 0.55596 0.56734 0.58395 0.59282 0.61702 0.62614 0.63084 0.63451 0.65028 0.65681 0.66310 0.67109 0.67668 0.72219 0.72902 0.73399 0.74970 0.76765 0.79355 0.79779 0.81782 0.82648 0.84150 0.85553 0.86178 0.87944 0.90197 0.90425 0.91628 0.92716 0.93050 0.93897 0.94651 0.96905 0.99377 1.00253 1.02016 1.03232 1.04325 1.05195 1.05785 1.06976 1.08806 1.09364 1.10930 1.12391 1.13649 1.14610 1.15652 1.18344 1.19567 1.21468 1.24658 1.25628 1.27300 1.30659 1.34110 1.34543 1.37336 1.39768 1.46026 1.51667 1.53060 1.67152 1.77700 1.82957 22.29717 22.36712 22.48229 22.49044 22.54631 22.56247 22.56737 22.56880 22.61708 22.62326 22.65546 22.68419 22.68756 22.69897 22.70168 22.72027 22.80165 22.80636 41.50587 41.55568 41.58599</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5126 6.0688 -5.3325</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1731 3.8633 0.3098 3.5126 6.0688 -5.3325</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.1123 -0.8318 4.7105 -42.0055 10.4288 -25.5538 -0.0821 -13.5074 -12.6802 27.3633</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5781.3969 -2416.2532 -1195.9534 127.7976 39.6485 31.5679 42.9528 -8.3074 118.7464 -1401.0683 -1111.7530 -623.4429 47.6749 77.6689 20.3798</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.816139"
                                 y3="0.178502"
                                 z3="2.389896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.782261"
                                 y3="2.042236"
                                 z3="-0.598618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.472348"
                                 y3="2.131069"
                                 z3="1.620773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.943203"
                                 y3="0.323248"
                                 z3="0.938201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.300730 6.018338 6.119431 4.531773 3.396404 2.753198 5.598200 5.505318 2.177054 6.385264 6.153621 3.432243 1.097432 7.522096 7.329048 7.947642 3.917776 2.178183 7.241692 3.443546 7.916978 4.089426 2.932451 2.525880 3.752352 6.339829 5.880866 5.032253 4.339287 0.000000 5.920291 4.822133 6.117736 4.759681 5.185262 5.550488 3.446210 5.162484 6.509463 2.174716 3.918704 6.335136 7.864381 1.096103 3.437511 2.180345 7.549365 8.874391 5.728192 8.740655 5.769455 4.670508 6.203982 6.228537 4.768107 2.498590 5.012148 6.347436 5.426066 8.251589 0.000000 4.783096 6.380008 6.091667 4.738788 5.726569 5.522476 3.443687 5.673182 6.902006 3.918584 2.175270 7.374366 7.980238 3.437965 1.096005 2.179461 8.755750 9.272541 7.503866 9.622026 8.351175 6.072362 6.664270 5.407340 4.770860 5.013755 2.520567 5.133611 6.810965 7.933179 4.346575 0.000000 6.147370 6.372092 6.887837 5.488360 6.234248 6.215483 3.938473 6.191985 7.393694 3.445403 3.445934 7.435200 8.702004 2.182755 2.182054 1.095887 8.744157 9.846095 7.372340 9.869721 7.793056 6.125956 7.298599 6.536259 5.285967 4.346527 4.358465 6.550056 6.586486 8.930837 2.514810 2.515035 0.000000 7.606012 7.546560 8.979060 6.892458 5.452243 4.736665 7.143936 7.843054 3.454615 6.939148 7.942634 2.178495 3.916632 7.571676 8.502649 8.336139 1.096285 3.438727 8.750053 2.179684 8.588416 5.058442 5.688011 5.547561 4.794328 6.575681 8.318408 8.499952 2.506066 5.014025 7.702958 9.268053 8.996569 0.000000 6.750518 7.814217 8.306805 6.760014 5.379757 4.732419 7.750811 7.605546 3.454667 8.271420 8.420046 3.916647 2.177901 9.349450 9.483675 9.914998 3.438598 1.096258 8.920187 2.180007 9.283654 5.700530 4.879997 4.819288 5.559717 8.034995 8.266455 7.469077 5.014218 2.505888 9.901794 10.122777 10.834070 4.346681 0.000000 5.033662 2.120765 2.713804 4.135622 4.950791 6.423684 4.488174 2.698633 7.407675 4.382324 5.517151 7.946955 8.088215 5.336191 6.300003 6.227053 9.031885 9.156198 1.104473 9.591331 2.202745 4.721905 5.058404 6.807049 6.619774 3.935440 5.954268 4.648549 7.714902 7.971636 5.653574 7.207151 7.089930 9.599527 9.807083 0.000000 4.928486 2.120594 2.690944 4.156662 4.564377 6.111481 5.045266 2.699257 6.848927 5.148098 6.202491 7.483537 7.261042 6.357559 7.237064 7.310098 8.403975 8.205462 1.104454 8.737718 2.201885 4.401597 4.288040 6.474353 6.586434 4.552964 6.471893 4.574490 7.484119 7.083046 6.738505 8.166743 8.278589 9.050166 8.720497 1.792523 0.000000 8.087102 8.458158 9.526087 7.701774 6.175601 5.470204 8.370953 8.578030 3.949425 8.499520 9.147899 3.444896 3.444699 9.377374 9.971021 10.082015 2.182501 2.182975 9.578309 1.095999 9.581985 6.083874 5.981853 5.961498 5.955755 8.136221 9.264355 8.911631 4.349764 4.349820 9.685368 10.684759 10.869839 2.513992 2.514457 10.517524 9.592965 0.000000 6.970174 3.401450 4.893494 5.854174 6.083182 7.575634 6.273268 4.573695 8.156140 5.778412 7.524987 8.388799 8.779063 6.678960 8.235170 7.867126 9.191263 9.549243 2.161281 9.743905 1.105177 5.483943 6.048178 8.204783 7.825561 4.925390 8.090509 6.764496 8.167378 8.867484 6.646137 9.246192 8.653830 9.575350 10.179714 2.555450 2.549301 10.499533 0.000000 6.180769 2.680031 4.661259 4.966225 4.790678 6.215025 5.531400 3.985455 6.589915 5.043792 6.907874 6.740211 7.195105 6.109083 7.719139 7.380479 7.456792 7.871008 2.178147 7.994280 1.103254 4.065714 4.720301 6.950251 6.531597 4.057709 7.473434 6.199712 6.588742 7.395686 6.124528 8.782428 8.245520 7.837250 8.527637 3.116035 2.550819 8.726249 1.789959 0.000000 6.273383 2.688313 4.678284 4.958509 5.171180 6.534159 5.039788 3.992050 7.180687 4.272234 6.310353 7.263914 8.039540 5.050067 6.859254 6.321042 8.169904 8.867890 2.178925 8.930198 1.103391 4.422668 5.438853 7.272202 6.578090 3.364243 7.039679 6.261188 6.863221 8.260231 4.918137 7.908408 7.062450 8.477858 9.645296 2.547702 3.116150 9.743935 1.789519 1.791548 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3596316 0.1840930 0.1550645</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 243 244 244 244 244 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12129 LenP2D= 38179.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 250 RedAO= T EigKep= 9.74D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-921.965107315493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.008977448990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043870133497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.254277513095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245300064105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.232328079886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.021949433210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.264665070178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.032336990293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.375458593577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110793523399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376337515508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878921931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376498461687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160946179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376526797489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028335802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376506198964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020598525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376505814955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000384009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376506748949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000933995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376506869818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376506925384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376506928160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376506928338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.376506928316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-922.376506928</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.186935173281e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.401422015889e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.934779473828e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.82886165e-01 2.37031494e-01 -9.93651109e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006130855 -0.004334469 0.025761157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009435277 -0.003080675 -0.011552719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042119810 0.022334435 0.049014786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004310012 0.014809753 0.000286306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001261806 0.005611375 -0.009067559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003396191 -0.010208385 0.007684563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002459465 0.004999211 -0.001841347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038270931 -0.027837792 -0.033885485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008766274 -0.006481890 0.004303333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052553 0.005487732 -0.007681786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002399409 -0.001177505 0.009840860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001572642 -0.000950015 -0.003146023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573200 0.002159289 0.003662831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002813050 -0.000335848 -0.008960267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001148071 -0.007448324 0.005030825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005093485 -0.009522345 -0.004196519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823485 -0.002320519 -0.010344459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006825359 0.005611653 0.006652370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074226 0.000130928 -0.001198870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009249549 0.001964073 -0.003051120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000347717 0.005496927 -0.007898255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000151149 -0.002390439 0.003354331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002593789 -0.002607852 0.000171161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129687 0.003683282 -0.003228925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000832825 0.003205932 -0.001719113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325230 0.000765333 -0.000696243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792606 0.001039220 0.000933055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437154 0.002134135 -0.002197928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004396528 -0.003252466 -0.002786089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002185030 0.000570708 0.005139130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722896 -0.000223959 -0.004609957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342205 -0.003876511 0.002579555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002177552 -0.004053485 -0.001778136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879681 -0.001433604 -0.004855527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641439 0.002236798 0.003062670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001813062 0.003762482 -0.000165173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002890247 0.002313379 -0.000912002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005527718 0.000975339 -0.001796874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002957902 0.004210056 -0.001388423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680782 0.001383459 0.002268074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002729092 -0.003349415 -0.000786209</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049014786</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009494915</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388745240347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388774771348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029531001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388774773467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388774880551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388774921082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388774929363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388774929649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388774929680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-922.388774930</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.176870159087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.354038066701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911703644481e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.176870159087D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4336.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T05:18:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.461545 -0.262627 -0.199895 0.088513 -0.457119 -0.568684 0.340319 0.138545 0.511565 -0.384877 -0.410303 -0.431106 -0.421311 -0.242524 -0.231801 -0.243331 -0.234617 -0.235109 -0.222721 -0.250617 -0.682028 0.245581 0.240267 0.237518 0.225494 0.266165 0.276183 0.362371 0.241691 0.246448 0.228948 0.231772 0.232280 0.225121 0.225827 0.230619 0.233644 0.229610 0.217037 0.236862 0.227834</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.481664 -0.261607 -0.256159 0.057218 -0.442642 -0.564501 0.344218 0.175251 0.500085 -0.366538 -0.387255 -0.417488 -0.409525 -0.241594 -0.223211 -0.241354 -0.229918 -0.231149 -0.218227 -0.245349 -0.672530 0.239976 0.231901 0.244910 0.224135 0.250982 0.279096 0.371347 0.233731 0.237843 0.224170 0.226678 0.228124 0.221219 0.221802 0.234982 0.235317 0.225284 0.217413 0.234303 0.230725</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.36437533e-01 5.72617716e-01 -1.14323932e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5244</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-922.3887749</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.322E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.677E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1174551,3.0302122,-0.9127571,1.4837924,4.3342691,-2.6668609</scalar>
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                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5364375 0.5726177 -1.1432393</array>
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               </module>
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               <atomArray>
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                        id="a1"
                        x3="-0.81613933"
                        y3="0.17850218"
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010668 0.000016111 -0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010530 -0.000001000 0.000005156</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007627 0.000005830 -0.000015431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000022679 0.000035247 0.000057749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000015484 0.000011903 0.000008791</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001693 0.000007163 0.000013846</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000016002 0.000016551 -0.000000327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006595 0.000011462 0.000019557</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007178 -0.000004930 0.000006626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000023317 0.000002452 0.000006128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000979 0.000005139 0.000010564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000030755 -0.000003168 0.000010130</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        id="a2"
                        x3="-1.78226106"
                        y3="2.04223613"
                        z3="-0.59861766"/>
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                        id="a3"
                        x3="-2.47234847"
                        y3="2.13106903"
                        z3="1.62077332"/>
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                        y3="0.32324758"
                        z3="0.93820091"/>
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                        x3="0.48692032"
                        y3="0.51334268"
                        z3="0.36188036"/>
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                        id="a6"
                        x3="1.41965842"
                        y3="-0.68003665"
                        z3="0.69673716"/>
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                        id="a7"
                        x3="-1.66372209"
                        y3="-0.90618152"
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                        id="a8"
                        x3="-1.81077312"
                        y3="1.58624262"
                        z3="0.69937011"/>
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                        id="a9"
                        x3="2.83954901"
                        y3="-0.42055857"
                        z3="0.21636732"/>
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                        x3="-1.89725442"
                        y3="-1.00076559"
                        z3="-1.06848771"/>
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                        x3="-2.06677703"
                        y3="-1.97018193"
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                        x3="3.2669026"
                        y3="-0.85083354"
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                        z3="1.02755383"/>
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                        id="a29"
                        x3="2.5711808"
                        y3="-1.4132807"
                        z3="-1.70252268"/>
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                        id="a30"
                        x3="3.44559115"
                        y3="0.62729622"
                        z3="2.02586367"/>
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                        id="a31"
                        x3="-2.70540745"
                        y3="-2.20351694"
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                        id="a32"
                        x3="-3.00740634"
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                        z3="1.28831344"/>
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                        id="a33"
                        x3="-3.42652982"
                        y3="-4.08592115"
                        z3="-1.18651508"/>
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                        id="a34"
                        x3="4.8877587"
                        y3="-0.91873719"
                        z3="-2.5206058"/>
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                        id="a35"
                        x3="5.7633499"
                        y3="1.12566559"
                        z3="1.21401482"/>
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                        id="a36"
                        x3="-3.68393126"
                        y3="2.97933919"
                        z3="-0.6545804"/>
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                        id="a37"
                        x3="-2.31660045"
                        y3="4.06373821"
                        z3="-0.24516166"/>
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                        id="a38"
                        x3="6.49311479"
                        y3="0.35700131"
                        z3="-1.06613743"/>
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                        id="a39"
                        x3="-3.05083526"
                        y3="4.43356117"
                        z3="-2.65826477"/>
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                        id="a40"
                        x3="-1.38666658"
                        y3="3.77671607"
                        z3="-2.60302511"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.7613894"
                        y3="2.70366878"
                        z3="-3.01333119"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271992</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H20O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.81614"
                        y3="0.1785"
                        z3="2.3899"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.78226"
                        y3="2.04224"
                        z3="-0.59862"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.47235"
                        y3="2.13107"
                        z3="1.62077"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.9432"
                        y3="0.32325"
                        z3="0.9382"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48692"
                        y3="0.51334"
                        z3="0.36188"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.41966"
                        y3="-0.68004"
                        z3="0.69674"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.66372"
                        y3="-0.90618"
                        z3="0.32786"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81077"
                        y3="1.58624"
                        z3="0.69937"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.83955"
                        y3="-0.42056"
                        z3="0.21637"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89725"
                        y3="-1.00077"
                        z3="-1.06849"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.06678"
                        y3="-1.97018"
                        z3="1.16915"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2669"
                        y3="-0.85083"
                        z3="-1.06663"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7584"
                        y3="0.29581"
                        z3="1.02755"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.52878"
                        y3="-2.14195"
                        z3="-1.61009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.70124"
                        y3="-3.11045"
                        z3="0.6256"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.93521"
                        y3="-3.20155"
                        z3="-0.76527"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.57377"
                        y3="-0.57331"
                        z3="-1.52867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.06587"
                        y3="0.57625"
                        z3="0.57102"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.63993"
                        y3="3.23891"
                        z3="-0.90467"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.4784"
                        y3="0.14347"
                        z3="-0.71122"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.44409"
                        y3="3.55183"
                        z3="-2.38292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.42578"
                        y3="0.65539"
                        z3="-0.73156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.91164"
                        y3="1.43943"
                        z3="0.79346"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.39784"
                        y3="-0.83268"
                        z3="1.79083"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.01749"
                        y3="-1.59687"
                        z3="0.22653"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.59822"
                        y3="-0.18016"
                        z3="-1.72932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.86287"
                        y3="-1.89432"
                        z3="2.24103"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.52464"
                        y3="0.74721"
                        z3="2.80433"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.57118"
                        y3="-1.41328"
                        z3="-1.70252"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.44559"
                        y3="0.6273"
                        z3="2.02586"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.70541"
                        y3="-2.20352"
                        z3="-2.69011"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.00741"
                        y3="-3.92794"
                        z3="1.28831"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.42653"
                        y3="-4.08592"
                        z3="-1.18651"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.88776"
                        y3="-0.91874"
                        z3="-2.52061"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.76335"
                        y3="1.12567"
                        z3="1.21402"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.68393"
                        y3="2.97934"
                        z3="-0.65458"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.3166"
                        y3="4.06374"
                        z3="-0.24516"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.49312"
                        y3="0.3570"
                        z3="-1.06614"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.05084"
                        y3="4.43356"
                        z3="-2.65827"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.38667"
                        y3="3.77672"
                        z3="-2.60303"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.76139"
                        y3="2.70367"
                        z3="-3.01333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C18H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9336.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000271992-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271992</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000707 0.000090 0.087203 0.027009</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.227891e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1602.2586099126</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.816139"
                                 y3="0.178502"
                                 z3="2.389896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.782261"
                                 y3="2.042236"
                                 z3="-0.598618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.472348"
                                 y3="2.131069"
                                 z3="1.620773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.943203"
                                 y3="0.323248"
                                 z3="0.938201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.48692"
                                 y3="0.513343"
                                 z3="0.36188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.419658"
                                 y3="-0.680037"
                                 z3="0.696737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.663722"
                                 y3="-0.906182"
                                 z3="0.327862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.810773"
                                 y3="1.586243"
                                 z3="0.69937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.839549"
                                 y3="-0.420559"
                                 z3="0.216367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.897254"
                                 y3="-1.000766"
                                 z3="-1.068488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.066777"
                                 y3="-1.970182"
                                 z3="1.169155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.266903"
                                 y3="-0.850834"
                                 z3="-1.066626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.758401"
                                 y3="0.295809"
                                 z3="1.027554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.528777"
                                 y3="-2.141945"
                                 z3="-1.610089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.701236"
                                 y3="-3.110446"
                                 z3="0.625599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.935206"
                                 y3="-3.201546"
                                 z3="-0.765266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.573768"
                                 y3="-0.57331"
                                 z3="-1.528673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.06587"
                                 y3="0.576248"
                                 z3="0.571019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.639929"
                                 y3="3.238915"
                                 z3="-0.904665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.478398"
                                 y3="0.14347"
                                 z3="-0.711219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.444091"
                                 y3="3.551825"
                                 z3="-2.382915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.425781"
                                 y3="0.655392"
                                 z3="-0.731555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.911644"
                                 y3="1.439429"
                                 z3="0.793459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.397838"
                                 y3="-0.832682"
                                 z3="1.790831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.017494"
                                 y3="-1.596865"
                                 z3="0.226533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.598222"
                                 y3="-0.180162"
                                 z3="-1.729318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.862871"
                                 y3="-1.894315"
                                 z3="2.241028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.524639"
                                 y3="0.747213"
                                 z3="2.804332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.571181"
                                 y3="-1.413281"
                                 z3="-1.702523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.445591"
                                 y3="0.627296"
                                 z3="2.025864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.705407"
                                 y3="-2.203517"
                                 z3="-2.690113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.007406"
                                 y3="-3.92794"
                                 z3="1.288313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.42653"
                                 y3="-4.085921"
                                 z3="-1.186515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.887759"
                                 y3="-0.918737"
                                 z3="-2.520606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.76335"
                                 y3="1.125666"
                                 z3="1.214015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.683931"
                                 y3="2.979339"
                                 z3="-0.65458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.3166"
                                 y3="4.063738"
                                 z3="-0.245162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.493115"
                                 y3="0.357001"
                                 z3="-1.066137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.050835"
                                 y3="4.433561"
                                 z3="-2.658265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.386667"
                                 y3="3.776716"
                                 z3="-2.603025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.761389"
                                 y3="2.703669"
                                 z3="-3.013331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.652138 0.000000 2.673405 2.325899 0.000000 1.464416 2.453722 2.464225 0.000000 2.433707 2.899871 3.599877 1.553555 0.000000 2.933030 4.397840 4.889158 2.578371 1.551221 0.000000 2.479298 3.092828 3.398586 1.550213 2.577105 3.113590 0.000000 2.414313 1.376051 1.258372 1.550766 2.558204 3.946101 2.524247 0.000000 4.295015 5.300065 6.058004 3.922181 2.535392 1.521241 4.530752 5.087833 0.000000 3.810499 3.081211 4.167883 2.586509 3.165875 3.771046 1.418900 3.134552 4.942145 0.000000 2.769684 4.393799 4.145926 2.564289 3.652528 3.747383 1.415035 3.596442 5.232702 2.444494 0.000000 5.447780 5.838060 7.003775 4.808616 3.410266 2.559479 5.124327 5.902616 1.419098 5.166333 5.890654 0.000000 4.774532 6.032692 6.522447 4.702533 3.345599 2.555667 5.597657 5.726135 1.419682 6.169354 6.251997 2.437612 0.000000 4.931276 4.368951 5.357266 3.883942 4.475896 4.800912 2.455827 4.443930 5.926047 1.412247 2.822613 5.962569 7.240747 0.000000 4.181329 5.375254 5.340060 3.870227 4.833811 4.784738 2.454356 4.780926 6.172784 2.822599 1.413575 6.602133 7.313758 2.442547 0.000000 5.086277 5.371620 5.860393 4.392499 5.175114 5.240258 2.842586 5.131514 6.484234 2.452085 2.452022 6.639489 7.762092 1.414802 1.413346 0.000000 6.706079 6.935790 8.178045 6.109521 4.632206 3.861638 6.516426 7.098606 2.464957 6.501432 7.302490 1.413649 2.820370 7.274159 8.000227 7.992190 0.000000 6.169647 7.100287 7.768152 6.025595 4.584155 3.858616 6.895225 6.951603 2.464936 7.325302 7.597152 2.820412 1.412992 8.356104 8.597827 8.948441 2.443840 0.000000 4.852470 1.503762 2.762832 3.843976 4.337057 5.865400 4.433276 2.447806 6.683797 4.307354 5.635949 7.186302 7.303011 5.428041 6.531451 6.448733 8.182901 8.285335 0.000000 7.017075 7.505675 8.520745 6.632486 5.118906 4.374228 7.293239 7.563291 2.853431 7.472427 8.058101 2.450646 2.450496 8.375317 8.904014 9.054324 1.414341 1.414783 8.690595 0.000000 6.067064 2.429114 4.248395 4.868900 5.035583 6.505495 5.275520 3.710133 7.103024 4.769993 6.576635 7.330176 7.791267 5.746603 7.314584 6.961753 8.185158 8.601122 1.523643 8.785060 0.000000 3.393117 2.610835 4.013754 2.184610 1.104317 2.193440 2.815475 2.813575 2.807579 2.872782 4.088910 3.233104 3.785515 4.162491 5.079531 5.115989 4.398966 4.820103 4.012871 5.078525 4.399145 0.000000 2.669041 3.091663 3.551650 2.169624 1.106475 2.181644 3.514425 2.727996 2.740330 4.160686 4.542861 3.775244 3.076799 5.517226 5.812266 6.226277 4.780645 4.248783 4.328446 4.979840 5.080603 1.782258 0.000000 2.506604 4.907917 4.877610 2.746566 2.164129 1.104906 3.393940 4.163853 2.174238 4.365958 3.699182 3.414498 2.725498 5.357120 4.832016 5.560613 4.601403 4.114302 6.336179 4.885089 7.169691 3.085724 2.528562 0.000000 3.345785 4.665036 5.293429 2.835073 2.180093 1.106075 2.770601 4.284256 2.168798 3.244714 3.246634 2.699752 3.425846 4.030674 4.034741 4.379784 4.095790 4.607650 6.167748 4.879325 6.730587 2.518078 3.090581 1.782040 0.000000 4.208113 2.500281 4.162811 2.792513 3.033459 3.904256 2.182518 3.010629 4.851525 1.095220 3.438730 4.955644 6.043203 2.174567 3.917759 3.441756 6.187753 7.090404 3.668146 7.156802 3.882063 2.406298 3.909847 4.668362 3.560108 0.000000 2.326882 4.854536 4.118239 2.731434 3.853509 3.825481 2.162469 3.807060 5.327660 3.428193 1.093730 6.192254 6.153687 3.916102 2.188936 3.449139 7.575356 7.543213 6.070359 8.170836 7.167922 4.535988 4.572443 3.458607 3.527488 4.332667 0.000000 0.998580 3.650140 2.052808 2.000065 3.172796 3.892028 2.980933 2.284012 5.206476 4.265326 3.217445 6.363721 5.592067 5.370534 4.583971 5.506762 7.596663 6.960727 4.605335 7.859143 5.968146 4.039191 3.233921 3.473345 4.313026 4.628112 2.722018 0.000000 5.545773 5.666715 7.003135 4.726505 3.509670 2.760453 4.723771 5.828186 2.177075 4.532006 5.483368 1.097607 3.432754 5.152579 6.008236 5.864865 2.178561 3.917996 7.031015 3.443555 7.090005 3.134474 4.137867 3.730597 2.483728 4.348014 5.953470 6.461828 0.000000 4.300730 6.018338 6.119431 4.531773 3.396404 2.753199 5.598200 5.505318 2.177055 6.385264 6.153620 3.432243 1.097432 7.522096 7.329048 7.947642 3.917776 2.178184 7.241692 3.443547 7.916979 4.089426 2.932451 2.525880 3.752351 6.339829 5.880866 5.032254 4.339288 0.000000 5.920290 4.822133 6.117736 4.759681 5.185262 5.550487 3.446209 5.162484 6.509463 2.174716 3.918704 6.335136 7.864381 1.096103 3.437511 2.180345 7.549365 8.874391 5.728192 8.740654 5.769456 4.670508 6.203982 6.228537 4.768107 2.498590 5.012148 6.347436 5.426066 8.251589 0.000000 4.783095 6.380007 6.091667 4.738788 5.726569 5.522475 3.443686 5.673182 6.902005 3.918583 2.175270 7.374366 7.980238 3.437964 1.096005 2.179460 8.755750 9.272540 7.503866 9.622026 8.351175 6.072361 6.664269 5.407340 4.770860 5.013755 2.520567 5.133612 6.810965 7.933179 4.346575 0.000000 6.147370 6.372092 6.887837 5.488361 6.234248 6.215482 3.938473 6.191985 7.393693 3.445402 3.445934 7.435201 8.702005 2.182755 2.182054 1.095887 8.744157 9.846096 7.372340 9.869721 7.793056 6.125956 7.298599 6.536259 5.285968 4.346527 4.358465 6.550056 6.586487 8.930836 2.514810 2.515034 0.000000 7.606012 7.546560 8.979060 6.892459 5.452244 4.736665 7.143937 7.843054 3.454615 6.939148 7.942635 2.178496 3.916633 7.571677 8.502649 8.336139 1.096285 3.438728 8.750053 2.179683 8.588417 5.058442 5.688011 5.547562 4.794328 6.575681 8.318408 8.499953 2.506066 5.014026 7.702958 9.268052 8.996569 0.000000 6.750518 7.814217 8.306805 6.760015 5.379757 4.732420 7.750811 7.605546 3.454667 8.271420 8.420046 3.916647 2.177901 9.349450 9.483675 9.914998 3.438599 1.096258 8.920186 2.180007 9.283654 5.700530 4.879996 4.819288 5.559716 8.034995 8.266456 7.469077 5.014219 2.505889 9.901794 10.122777 10.834070 4.346681 0.000000 5.033662 2.120765 2.713803 4.135621 4.950790 6.423684 4.488174 2.698633 7.407675 4.382325 5.517151 7.946955 8.088214 5.336190 6.300002 6.227052 9.031885 9.156198 1.104474 9.591331 2.202745 4.721905 5.058404 6.807049 6.619773 3.935440 5.954268 4.648548 7.714903 7.971635 5.653574 7.207151 7.089930 9.599527 9.807083 0.000000 4.928486 2.120594 2.690944 4.156661 4.564376 6.111481 5.045266 2.699256 6.848927 5.148098 6.202491 7.483537 7.261042 6.357558 7.237063 7.310098 8.403974 8.205462 1.104454 8.737717 2.201885 4.401597 4.288040 6.474353 6.586433 4.552963 6.471894 4.574489 7.484119 7.083046 6.738504 8.166742 8.278589 9.050165 8.720496 1.792523 0.000000 8.087102 8.458158 9.526087 7.701775 6.175601 5.470205 8.370953 8.578030 3.949425 8.499519 9.147899 3.444896 3.444698 9.377374 9.971020 10.082015 2.182501 2.182974 9.578309 1.095999 9.581986 6.083874 5.981853 5.961498 5.955755 8.136221 9.264355 8.911631 4.349765 4.349820 9.685368 10.684758 10.869839 2.513992 2.514457 10.517524 9.592965 0.000000 6.970174 3.401450 4.893494 5.854174 6.083181 7.575634 6.273268 4.573695 8.156140 5.778412 7.524988 8.388800 8.779063 6.678959 8.235170 7.867126 9.191262 9.549243 2.161281 9.743905 1.105176 5.483943 6.048179 8.204783 7.825561 4.925390 8.090510 6.764496 8.167378 8.867484 6.646137 9.246192 8.653830 9.575350 10.179714 2.555450 2.549301 10.499533 0.000000 6.180769 2.680030 4.661258 4.966224 4.790678 6.215025 5.531401 3.985455 6.589916 5.043792 6.907874 6.740212 7.195105 6.109082 7.719139 7.380479 7.456792 7.871009 2.178147 7.994281 1.103254 4.065714 4.720302 6.950251 6.531597 4.057709 7.473434 6.199712 6.588743 7.395686 6.124528 8.782427 8.245520 7.837250 8.527638 3.116034 2.550818 8.726250 1.789959 0.000000 6.273382 2.688313 4.678283 4.958509 5.171179 6.534158 5.039788 3.992050 7.180686 4.272234 6.310353 7.263915 8.039540 5.050066 6.859254 6.321042 8.169904 8.867890 2.178925 8.930198 1.103391 4.422668 5.438853 7.272202 6.578090 3.364243 7.039679 6.261188 6.863221 8.260231 4.918138 7.908407 7.062450 8.477858 9.645295 2.547702 3.116149 9.743934 1.789519 1.791547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.747294"
                                 y3="-0.244909"
                                 z3="-2.391515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.818538"
                                 y3="1.926709"
                                 z3="0.342462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.502431"
                                 y3="1.702888"
                                 z3="-1.869325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.887824"
                                 y3="0.073482"
                                 z3="-0.969054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.528456"
                                 y3="0.405571"
                                 z3="-0.423706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.521162"
                                 y3="-0.771991"
                                 z3="-0.608552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.548647"
                                 y3="-1.104659"
                                 z3="-0.208493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.818502"
                                 y3="1.3113"
                                 z3="-0.888305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.924175"
                                 y3="-0.383649"
                                 z3="-0.167054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7833"
                                 y3="-1.035674"
                                 z3="1.189168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.894291"
                                 y3="-2.284281"
                                 z3="-0.909454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.366859"
                                 y3="-0.62831"
                                 z3="1.158846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.809619"
                                 y3="0.27096"
                                 z3="-1.063142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.35935"
                                 y3="-2.13049"
                                 z3="1.870333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.473327"
                                 y3="-3.378094"
                                 z3="-0.226458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.708568"
                                 y3="-3.306363"
                                 z3="1.165327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.656167"
                                 y3="-0.230045"
                                 z3="1.580121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.099409"
                                 y3="0.671455"
                                 z3="-0.6477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.736307"
                                 y3="3.107706"
                                 z3="0.498169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.527414"
                                 y3="0.423476"
                                 z3="0.677792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.562867"
                                 y3="3.612245"
                                 z3="1.925351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.455479"
                                 y3="0.679845"
                                 z3="0.643516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.908238"
                                 y3="1.290623"
                                 z3="-0.968441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.511816"
                                 y3="-1.061008"
                                 z3="-1.674947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.163278"
                                 y3="-1.641912"
                                 z3="-0.026695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.528584"
                                 y3="-0.124992"
                                 z3="1.741695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.689719"
                                 y3="-2.332768"
                                 z3="-1.982787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.481514"
                                 y3="0.23132"
                                 z3="-2.87244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.697339"
                                 y3="-1.141103"
                                 z3="1.86136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.485022"
                                 y3="0.459037"
                                 z3="-2.094461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.537431"
                                 y3="-2.065452"
                                 z3="2.949915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.73532"
                                 y3="-4.286287"
                                 z3="-0.78123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.156906"
                                 y3="-4.154714"
                                 z3="1.694725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.982669"
                                 y3="-0.432673"
                                 z3="2.606854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.771367"
                                 y3="1.170539"
                                 z3="-1.355633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.764913"
                                 y3="2.766888"
                                 z3="0.284454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.451726"
                                 y3="3.85886"
                                 z3="-0.259855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.528613"
                                 y3="0.730295"
                                 z3="1.001327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.214145"
                                 y3="4.489917"
                                 z3="2.089489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.518989"
                                 y3="3.915623"
                                 z3="2.113635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.84013"
                                 y3="2.83464"
                                 z3="2.657421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3596316 0.1840930 0.1550645</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12129 LenP2D= 38179.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 250 RedAO= T EigKep= 9.74D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 243 243 244 245 245 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-921.990797950113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.989713139012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001084811101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.236799501017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247086362005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.177000890408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059798610610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.370110564656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193109674249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.387977501762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017866937106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388814547717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000837045955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388994619774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180072057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.389007403707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012783933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388817919812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000189483895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388817923099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388818455788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388818531002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388818559331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388818561278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388818561473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.388818561519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-922.388818562</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.176866776042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.354037383137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911703277059e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500327048.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   939524096 MDV=   447103549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103549 LenY=   447040608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523432 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=500129583.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.67D+02 7.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 9.56D+01 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 3.77D-01 6.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.16D-04 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.70D-08 1.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.73D-12 1.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 7.96D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 581 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 196.63 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">205.498 -26.365 188.247 -0.155 -7.440 196.135</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">315.725 -63.106 316.509 -7.500 -21.321 417.695</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3888S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T05:35:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.82477 -18.77972 -18.75925 -10.04178 -9.98284 -9.97099 -9.91856 -9.90806 -9.90719 -9.90714 -9.90690 -9.90632 -9.90589 -9.90162 -9.90061 -9.89986 -9.89961 -9.89867 -9.89665 -9.89603 -9.88906 -1.02843 -0.95499 -0.92840 -0.77952 -0.77008 -0.73521 -0.71396 -0.69278 -0.67399 -0.66587 -0.66063 -0.62820 -0.58833 -0.55964 -0.54615 -0.53796 -0.53656 -0.51480 -0.50925 -0.48665 -0.47207 -0.44973 -0.44812 -0.42926 -0.41988 -0.40847 -0.40605 -0.39741 -0.39456 -0.38597 -0.37594 -0.37244 -0.37016 -0.36523 -0.36410 -0.35541 -0.34759 -0.33556 -0.33070 -0.32388 -0.31908 -0.30957 -0.30752 -0.30152 -0.29635 -0.28910 -0.28593 -0.27965 -0.27366 -0.25231 -0.22663 -0.22602 -0.22242 -0.21843 -0.20842</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.06549 -0.03950 -0.03281 -0.03049 -0.02816 0.03291 0.05420 0.07652 0.08930 0.09418 0.09823 0.09952 0.10409 0.11772 0.12221 0.12868 0.13442 0.13496 0.13886 0.14316 0.14516 0.14915 0.15187 0.15309 0.15851 0.16752 0.17048 0.17280 0.17754 0.17902 0.18289 0.19201 0.20188 0.20717 0.21288 0.22225 0.22836 0.23660 0.23849 0.24671 0.25803 0.25992 0.26734 0.27235 0.27332 0.27643 0.28341 0.29099 0.29414 0.29618 0.30341 0.31042 0.31623 0.32110 0.33013 0.33626 0.34802 0.34997 0.35338 0.35940 0.36396 0.36505 0.36904 0.37393 0.37988 0.39532 0.39984 0.40027 0.40205 0.40645 0.41184 0.41804 0.42371 0.43337 0.43973 0.44684 0.45071 0.45777 0.46850 0.48335 0.48755 0.48964 0.49520 0.49798 0.51317 0.52123 0.53481 0.55319 0.55758 0.57384 0.58124 0.60238 0.61219 0.62426 0.62800 0.63559 0.63981 0.65602 0.66186 0.67106 0.71546 0.72132 0.72701 0.73825 0.75842 0.77460 0.78424 0.80214 0.81280 0.84535 0.85485 0.86576 0.87824 0.89430 0.90199 0.91452 0.92048 0.92379 0.94048 0.95319 0.96295 0.97952 0.99706 1.01524 1.02825 1.03625 1.04848 1.05221 1.06350 1.07146 1.07674 1.08287 1.09377 1.12888 1.14265 1.15611 1.16270 1.19332 1.20280 1.23262 1.24861 1.25456 1.29818 1.32822 1.33562 1.35248 1.37060 1.44145 1.51228 1.51786 1.65642 1.74708 1.81573 22.29204 22.35711 22.46673 22.47699 22.54003 22.55919 22.56102 22.56960 22.60480 22.61122 22.64984 22.66458 22.67442 22.68739 22.69075 22.70613 22.78258 22.78600 41.49222 41.53747 41.58064</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.481532 -0.261667 -0.256156 0.056481 -0.442672 -0.564554 0.344485 0.175548 0.500185 -0.366676 -0.387226 -0.417478 -0.409619 -0.241603 -0.223177 -0.241336 -0.229958 -0.231159 -0.218280 -0.245336 -0.672495 0.240054 0.231883 0.244939 0.224147 0.250979 0.279175 0.371374 0.233776 0.237852 0.224173 0.226672 0.228119 0.221245 0.221798 0.234994 0.235342 0.225284 0.217405 0.234294 0.230720</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.110158 -0.261667 -0.256156 0.056481 0.029266 -0.095468 0.344485 0.175548 0.500185 -0.115696 -0.108051 -0.183701 -0.171767 -0.017430 0.003495 -0.013217 -0.008713 -0.009361 0.252056 -0.020052 0.009923</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.69329049e-01 6.83468131e-01 1.06364962e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05498094e+02 -2.63650331e+01 1.88247485e+02 -1.54582023e-01 -7.44039389e+00 1.96134683e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2483 -4.0380 -0.0008 -0.0007 -0.0005 6.6400 21.2947 25.6911 29.5985</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">21.2063 25.6635 29.4917 34.0267 48.0978 59.4909 73.6541 81.6469 103.8412 152.2827 166.3986 196.5647 209.8963 245.7654 267.2324 291.7407 303.4145 323.1842 343.9403 353.8405 388.4543 403.4468 404.4900 443.2602 487.3568 493.2062 522.7619 530.7078 584.8177 615.8763 617.9485 680.3194 697.1827 706.2293 712.8465 749.8349 767.9973 776.8137 790.1395 799.2566 813.3277 822.5578 854.3698 859.1920 904.5480 918.9970 929.4158 969.4758 976.2847 983.0132 989.7646 989.9193 992.6805 1002.5982 1016.5919 1018.7451 1026.7317 1033.4104 1046.7785 1060.5474 1081.9730 1099.6422 1113.9243 1134.1498 1154.3775 1170.8178 1171.3115 1179.5313 1186.1626 1186.8456 1214.4012 1218.8394 1249.0733 1273.6215 1293.6709 1311.8657 1328.1762 1334.1807 1354.7324 1360.9020 1379.7680 1382.1353 1401.4941 1432.7654 1440.2262 1453.7660 1464.1447 1472.5572 1475.2107 1483.1695 1485.4851 1487.3277 1589.9840 1592.3013 1597.3631 1609.1802 1613.9166 2996.9417 2999.4783 3008.1403 3016.9390 3055.9211 3077.0995 3079.8224 3093.5985 3110.2710 3112.4301 3114.7073 3122.6651 3129.5579 3133.2782 3140.7569 3147.9860 3159.3680 3159.7057 3172.0026 3440.0993</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.6778 3.5014 4.3259 4.4012 3.1786 5.0159 4.5338 2.8279 3.9403 3.4677 3.2419 3.7588 4.3823 1.7386 2.6434 3.5634 3.3968 4.4577 2.8419 4.7378 4.2694 2.7561 2.8361 1.3212 2.8031 3.5292 4.4142 4.7601 5.0556 6.4019 6.3620 5.5865 4.9348 1.8083 1.6331 2.5523 2.0497 2.3033 1.7524 1.1098 3.5668 3.7862 1.2489 1.2460 2.9019 1.5495 1.4830 3.4586 1.3942 1.4842 5.6198 4.6227 1.3263 1.3545 2.2454 2.7673 2.1987 1.9147 3.6387 2.6530 1.6488 1.7351 2.2505 1.4557 1.8622 1.0552 1.0615 3.4858 1.1222 1.2231 2.0299 2.4776 1.1393 1.3302 1.2114 1.3446 1.2505 1.3550 1.3787 1.5325 8.7534 7.5374 1.2662 2.2153 2.1743 1.0889 1.0401 1.0909 2.0986 2.0984 1.0671 1.1653 6.2962 6.0496 9.2377 6.4373 6.1658 1.0359 1.0605 1.0599 1.0582 1.0997 1.1065 1.1037 1.0985 1.1035 1.0863 1.0870 1.0847 1.0911 1.0888 1.0960 1.0934 1.0975 1.1014 1.0968 1.0647</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0010 0.0014 0.0022 0.0030 0.0043 0.0105 0.0145 0.0111 0.0250 0.0474 0.0529 0.0856 0.1138 0.0619 0.1112 0.1787 0.1842 0.2743 0.1981 0.3495 0.3796 0.2643 0.2734 0.1529 0.3923 0.5058 0.7107 0.7899 1.0187 1.4307 1.4314 1.5234 1.4132 0.5314 0.4889 0.8455 0.7123 0.8189 0.6446 0.4177 1.3901 1.5093 0.5371 0.5420 1.3990 0.7710 0.7548 1.9152 0.7829 0.8450 3.2437 2.6690 0.7700 0.8022 1.3672 1.6921 1.3656 1.2048 2.3491 1.7581 1.1372 1.2362 1.6453 1.1032 1.4621 0.8522 0.8580 2.8574 0.9303 1.0151 1.7638 2.1686 1.0472 1.2713 1.1945 1.3634 1.2997 1.4211 1.4909 1.6722 9.8183 8.4834 1.4653 2.6793 2.6572 1.3559 1.3137 1.3937 2.6909 2.7198 1.3873 1.5188 9.3780 9.0371 13.8874 9.8211 9.4624 5.4819 5.6214 5.6507 5.6748 6.0509 6.1731 6.1683 6.1939 6.2893 6.2000 6.2129 6.2319 6.2961 6.2977 6.3696 6.3842 6.4543 6.4785 6.5021 7.4239</array>
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               <property>
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                        x3="-1.524639"
                        y3="0.747213"
                        z3="2.804332"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.571181"
                        y3="-1.413281"
                        z3="-1.702523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.445591"
                        y3="0.627296"
                        z3="2.025864"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.705407"
                        y3="-2.203517"
                        z3="-2.690113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.007406"
                        y3="-3.92794"
                        z3="1.288313"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.42653"
                        y3="-4.085921"
                        z3="-1.186515"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.887759"
                        y3="-0.918737"
                        z3="-2.520606"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.76335"
                        y3="1.125666"
                        z3="1.214015"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.683931"
                        y3="2.979339"
                        z3="-0.65458"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.3166"
                        y3="4.063738"
                        z3="-0.245162"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.493115"
                        y3="0.357001"
                        z3="-1.066137"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.050835"
                        y3="4.433561"
                        z3="-2.658265"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.386667"
                        y3="3.776716"
                        z3="-2.603025"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.761389"
                        y3="2.703669"
                        z3="-3.013331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20O3/c1-2-21-17(19)18(20,16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,18,14,15,12,13,10,11,6,5,9,7,8,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.1/rA:41OOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s3s4;s6;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2;s17s18;s19;s5;s5;s6;s6;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
