<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242691</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-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="-3.3219"
                        y3="-1.25214"
                        z3="1.26722"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.03066"
                        y3="2.58449"
                        z3="-1.07402"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.96904"
                        y3="-2.51543"
                        z3="-0.5666"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.86418"
                        y3="3.10583"
                        z3="-0.94206"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.62625"
                        y3="-0.61806"
                        z3="0.04644"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24138"
                        y3="-0.14998"
                        z3="-0.59113"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.75267"
                        y3="1.0813"
                        z3="0.21153"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92249"
                        y3="1.30571"
                        z3="1.48248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73525"
                        y3="-0.35234"
                        z3="-0.51835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.44513"
                        y3="1.50887"
                        z3="1.14681"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.09847"
                        y3="0.41337"
                        z3="0.27345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.71262"
                        y3="-0.04696"
                        z3="-2.04962"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.86489"
                        y3="-1.4452"
                        z3="-0.01739"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.52351"
                        y3="0.18627"
                        z3="0.25514"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.18383"
                        y3="-1.40819"
                        z3="-1.31758"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.74212"
                        y3="2.33678"
                        z3="-0.63736"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.05581"
                        y3="-0.8506"
                        z3="-0.56217"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.15922"
                        y3="-1.65276"
                        z3="-1.34298"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.43345"
                        y3="0.97262"
                        z3="1.02585"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.45562"
                        y3="-1.08465"
                        z3="-0.5970"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.78986"
                        y3="0.75284"
                        z3="0.99477"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.29411"
                        y3="-0.29179"
                        z3="0.16854"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.89299"
                        y3="-2.40958"
                        z3="1.93713"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.5922"
                        y3="0.15643"
                        z3="0.79626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.8223"
                        y3="0.88363"
                        z3="0.51091"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.04788"
                        y3="0.41877"
                        z3="2.14428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.31099"
                        y3="2.17075"
                        z3="2.05244"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.13576"
                        y3="1.59701"
                        z3="2.08753"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.30893"
                        y3="2.48078"
                        z3="0.60876"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.08179"
                        y3="0.64802"
                        z3="-2.62083"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.65847"
                        y3="-1.01726"
                        z3="-2.56676"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.75285"
                        y3="0.29643"
                        z3="-2.12692"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.86958"
                        y3="-2.03184"
                        z3="-1.89983"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.57298"
                        y3="-2.45645"
                        z3="-1.94989"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.03613"
                        y3="1.77157"
                        z3="1.65653"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.86608"
                        y3="-1.87611"
                        z3="-1.21955"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.4641"
                        y3="1.36337"
                        z3="1.58602"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.10103"
                        y3="3.40385"
                        z3="-1.6305"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.36484"
                        y3="-1.96851"
                        z3="2.82041"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.08318"
                        y3="-3.09631"
                        z3="2.20226"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.62075"
                        y3="-2.90354"
                        z3="1.28441"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.41892"
                        y3="0.04541"
                        z3="1.87018"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.56844"
                        y3="1.20347"
                        z3="0.48149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.53653"
                        y3="-0.32017"
                        z3="0.50029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C19H20O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2002999999998</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/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/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-17063.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=000242691.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">000242691</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 12 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="44">15.9949146 15.9949146 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 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="44">0 0 0 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="44">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 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="46">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 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 14 14 15 15 17 17 18 19 19 20 20 21 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 23 16 38 13 16 22 24 7 9 12 13 8 16 25 10 26 27 11 15 11 28 29 14 30 31 32 17 19 18 33 18 20 34 21 35 22 36 22 37 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3771 1.4542 1.3829 0.993 1.2074 1.2063 1.3769 1.4474 1.5562 1.5214 1.5362 1.5478 1.5346 1.5156 1.1282 1.5286 1.1137 1.1064 1.3814 1.4344 1.5028 1.1091 1.1192 1.4431 1.0987 1.1008 1.0982 1.4235 1.4284 1.3654 1.0946 1.4342 1.4197 1.0888 1.3745 1.0927 1.3848 1.0874 1.4241 1.0849 1.0942 1.0944 1.0953 1.0935 1.0936 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">13 16 22 7 7 7 9 9 12 6 6 6 8 8 16 7 7 7 10 10 26 6 6 11 8 8 8 11 11 28 9 9 10 6 6 6 30 30 31 1 1 3 11 11 17 9 9 18 2 2 4 14 14 18 15 15 17 14 14 21 17 17 22 19 19 22 5 5 20 1 1 1 39 39 40 5 5 5 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">23 38 24 9 12 13 12 13 13 8 16 25 16 25 25 10 26 27 26 27 27 11 15 15 11 28 29 28 29 29 10 14 14 30 31 32 31 32 32 3 6 6 17 19 19 18 33 33 4 7 7 18 20 20 17 34 34 21 35 35 22 36 36 22 37 37 20 21 21 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">116.647 113.0046 118.2238 113.9427 109.6243 109.7895 110.9785 105.6499 106.528 111.4166 111.3614 108.044 109.815 108.5873 107.4798 111.126 108.3472 110.5505 110.1912 110.4017 106.0815 123.4459 116.8591 119.6931 112.3553 109.2987 109.7913 111.1863 108.0369 105.9615 121.2559 120.096 118.6385 111.0924 111.827 112.2327 106.5625 108.0278 106.8068 121.3297 111.2335 127.4367 119.4159 122.3823 118.2008 121.3546 118.354 120.2832 118.9606 108.588 132.4297 119.0908 120.1901 120.719 120.3053 121.0909 118.6037 121.9002 118.837 119.2629 119.2789 120.4133 120.3076 118.6746 120.7319 120.5934 113.6475 124.5972 121.7552 102.7314 108.6909 110.2043 112.1142 112.1052 110.6739 110.4072 110.407 101.6531 112.1135 110.9055 110.8892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">23 23 13 13 13 38 38 24 24 22 22 22 9 9 9 12 12 12 13 13 13 7 7 12 12 13 13 7 7 7 9 9 9 13 13 13 7 7 9 9 12 12 6 6 6 16 16 16 25 25 25 6 6 8 8 25 25 7 7 7 26 26 26 27 27 27 6 6 15 15 6 6 11 11 8 8 28 28 29 29 9 9 10 10 11 11 19 19 11 11 17 17 9 9 33 33 14 14 20 20 14 14 18 18 14 14 35 35 17 17 36 36 19 19 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">13 13 23 23 23 16 16 22 22 24 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">3 6 39 40 41 4 7 20 21 42 43 44 8 16 25 8 16 25 8 16 25 11 15 11 15 11 15 30 31 32 30 31 32 30 31 32 1 3 1 3 1 3 10 26 27 10 26 27 10 26 27 2 4 2 4 2 4 11 28 29 11 28 29 11 28 29 10 14 10 14 18 33 18 33 9 14 9 14 9 14 17 19 17 19 18 20 18 20 21 35 21 35 17 34 17 34 15 34 15 34 22 36 22 36 22 37 22 37 5 21 5 21 5 20 5 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">1.922 -178.0628 -168.3266 72.7353 -48.7072 0.788 179.3031 179.491 -0.6089 62.5052 -62.0333 -179.7546 -34.177 88.8064 -153.3782 -159.221 -36.2376 81.5778 84.0815 -152.9351 -35.1198 5.1093 -175.3865 129.4293 -51.0665 -115.4943 64.0099 79.2085 -161.87 -41.8563 -47.5292 71.3923 -168.594 -162.0575 -43.136 76.8777 -20.0839 159.9325 103.1938 -76.7898 -138.7098 41.3066 58.226 -62.9708 -178.8197 -65.6377 173.1655 57.3166 177.1032 55.9064 -59.9424 101.0306 -80.7297 -135.0736 43.1661 -17.1249 161.1148 -52.151 -176.0718 68.1008 67.958 -55.9628 -171.7903 -175.1908 60.8883 -54.9391 0.814 -178.0398 -178.6768 2.4694 178.6432 -2.3966 -1.833 177.1271 22.8731 -158.2568 145.7379 -35.392 -98.3889 80.4812 -1.3643 178.258 179.7521 -0.6256 -0.423 179.7339 179.9389 0.0958 -179.6026 0.348 0.0241 179.9747 0.0244 179.8945 -178.9158 0.9542 1.0797 -178.7936 -179.078 1.0487 -0.1836 179.9606 179.9759 0.1201 -0.0545 179.8392 179.9952 -0.1111 -179.9417 0.155 -0.0857 -179.9891 -179.9291 -0.0367 0.177 -179.9306</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">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|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17020 NPrTT= 87300 LenC2= 14604 LenP2D= 46209.</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= 280 RedAO= T EigKep= 2.41D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 17 out of a maximum of 253</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="126">0.00023 0.00187 0.00223 0.00343 0.00524 0.00689 0.00941 0.01063 0.01341 0.01543 0.01671 0.01706 0.01735 0.01905 0.01929 0.01941 0.01997 0.02000 0.02018 0.02019 0.02054 0.02062 0.02118 0.02200 0.02218 0.03077 0.03634 0.03927 0.04349 0.04365 0.04854 0.04978 0.05394 0.05520 0.05595 0.05852 0.06018 0.06389 0.08315 0.08504 0.08894 0.09460 0.09899 0.10188 0.10556 0.10606 0.11444 0.12908 0.13979 0.15718 0.15928 0.15988 0.15995 0.16000 0.16000 0.16001 0.16004 0.16009 0.16017 0.16049 0.16068 0.16088 0.16499 0.16554 0.18358 0.19429 0.22218 0.22560 0.22926 0.23425 0.23750 0.24338 0.24686 0.24899 0.25026 0.25034 0.25681 0.26372 0.26876 0.27801 0.28516 0.28835 0.29092 0.29235 0.30820 0.31067 0.31215 0.31615 0.31886 0.32465 0.32669 0.33020 0.33695 0.33845 0.33866 0.33905 0.34217 0.34279 0.34321 0.34323 0.34408 0.34454 0.34769 0.35005 0.35028 0.35380 0.35526 0.36458 0.37485 0.38153 0.38949 0.39532 0.40167 0.40416 0.42149 0.42395 0.45449 0.47066 0.48008 0.48758 0.49193 0.49836 0.50691 0.52301 0.88508 1.01681</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06819739D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00082656 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 R43 R44 R45 R46 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="243">2.63767 2.80667 2.66051 1.88389 2.36635 2.36532 2.65597 2.76684 2.97426 2.93846 2.94877 2.93626 2.93311 2.87734 2.08295 2.90685 2.08412 2.09100 2.65766 2.72063 2.87531 2.09027 2.09346 2.73989 2.08279 2.07893 2.08998 2.73984 2.70774 2.62267 2.06867 2.71110 2.69445 2.07102 2.64249 2.06723 2.64519 2.06892 2.70477 2.06764 2.07668 2.08360 2.08357 2.09309 2.09296 2.07871 2.01459 1.89879 2.05661 1.97837 1.91798 1.92743 1.92422 1.85065 1.86063 1.96089 1.95702 1.88415 1.90360 1.89890 1.85539 1.96290 1.86906 1.91270 1.92034 1.91935 1.87696 2.15412 2.04130 2.08770 1.97006 1.88629 1.92173 1.91699 1.90183 1.86398 2.12101 2.08365 2.07842 1.91701 1.93765 1.92708 1.90019 1.90403 1.87705 2.12615 1.97963 2.17691 2.09892 2.13753 2.04669 2.12482 2.07486 2.08329 2.11076 1.93385 2.23803 2.06850 2.09818 2.11651 2.10131 2.10143 2.08043 2.13076 2.08979 2.06253 2.10689 2.09865 2.07763 2.09096 2.08522 2.10700 2.02599 2.16440 2.09279 1.82763 1.91933 1.92345 1.94294 1.94320 1.90631 1.94617 1.94606 1.83295 1.91281 1.91210 1.91206 0.02576 -3.08352 -3.12788 1.06619 -1.03634 0.00398 3.11310 3.13512 -0.00443 1.07004 -1.07438 3.13948 -0.57638 1.57501 -2.67019 -2.73810 -0.58671 1.45127 1.49725 -2.63454 -0.59656 0.06841 -3.06063 2.22673 -0.90231 -2.04894 1.10520 1.26775 -2.91294 -0.83277 -0.92520 1.17730 -3.02572 -2.92641 -0.82391 1.25626 -0.50283 2.67218 1.64698 -1.46121 -2.58573 0.58928 0.98739 -1.12422 3.12799 -1.19364 2.97793 0.94695 3.07262 0.96101 -1.06997 2.06409 -1.11297 -2.03580 1.07033 0.00890 3.11503 -0.85728 -2.98093 1.27226 1.22468 -0.89897 -2.92896 -2.99413 1.16541 -0.86458 0.05554 -3.07006 -3.09892 0.05866 3.09993 -0.06373 -0.02961 3.08991 0.34084 -2.81670 2.44706 -0.71047 -1.79986 1.32579 -0.04678 3.08476 3.11041 -0.04124 0.00480 -3.13625 -3.12725 0.01489 -3.14147 -0.01551 -0.00965 3.11631 -0.01328 3.13377 -3.13270 0.01435 0.02500 -3.12198 -3.11715 0.01906 -0.00876 3.13765 3.13340 -0.00338 -0.00194 3.13582 -3.12814 0.00963 3.14034 -0.00321 -0.00601 3.13363 -3.13510 0.00861 0.01037 -3.12910</array>
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                     </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">0.000052 0.000005 0.004667 0.000827</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">-3.805663e-08</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="46">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 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 14 14 15 15 17 17 18 19 19 20 20 21 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 23 16 38 13 16 22 24 7 9 12 13 8 16 25 10 26 27 11 15 11 28 29 14 30 31 32 17 19 18 33 18 20 34 21 35 22 36 22 37 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3958 1.4852 1.4079 0.9969 1.2522 1.2517 1.4055 1.4641 1.5739 1.555 1.5604 1.5538 1.5521 1.5226 1.1022 1.5382 1.1029 1.1065 1.4064 1.4397 1.5216 1.1061 1.1078 1.4499 1.1022 1.1001 1.106 1.4499 1.4329 1.3879 1.0947 1.4347 1.4258 1.0959 1.3983 1.0939 1.3998 1.0948 1.4313 1.0942 1.0989 1.1026 1.1026 1.1076 1.1075 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">13 16 22 7 7 7 9 9 12 6 6 6 8 8 16 7 7 7 10 10 26 6 6 11 8 8 8 11 11 28 9 9 10 6 6 6 30 30 31 1 1 3 11 11 17 9 9 18 2 2 4 14 14 18 15 15 17 14 14 21 17 17 22 19 19 22 5 5 20 1 1 1 39 39 40 5 5 5 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">23 38 24 9 12 13 12 13 13 8 16 25 16 25 25 10 26 27 26 27 27 11 15 15 11 28 29 28 29 29 10 14 14 30 31 32 31 32 32 3 6 6 17 19 19 18 33 33 4 7 7 18 20 20 17 34 34 21 35 35 22 36 36 22 37 37 20 21 21 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">115.4276 108.7927 117.8349 113.3522 109.8923 110.4335 110.2494 106.0342 106.6062 112.3509 112.1291 107.9541 109.0682 108.7992 106.3059 112.4658 107.0894 109.5898 110.0271 109.9708 107.5418 123.4221 116.9579 119.6162 112.8763 108.0762 110.107 109.8353 108.9668 106.7982 121.5246 119.3845 119.0846 109.8364 111.0191 110.4138 108.8731 109.0928 107.5472 121.8192 113.4246 124.7278 120.2595 122.4715 117.2666 121.7432 118.8809 119.3639 120.9378 110.8016 128.2297 118.5161 120.2169 121.2669 120.3959 120.4032 119.2001 122.0837 119.736 118.1745 120.7161 120.2438 119.0396 119.8029 119.4743 120.7224 116.0808 124.0111 119.908 104.7155 109.9693 110.2057 111.3222 111.3372 109.2236 111.5071 111.5012 105.0203 109.5961 109.5554 109.5528</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">23 23 13 13 13 38 38 24 24 22 22 22 9 9 9 12 12 12 13 13 13 7 7 12 12 13 13 7 7 7 9 9 9 13 13 13 7 7 9 9 12 12 6 6 6 16 16 16 25 25 25 6 6 8 8 25 25 7 7 7 26 26 26 27 27 27 6 6 15 15 6 6 11 11 8 8 28 28 29 29 9 9 10 10 11 11 19 19 11 11 17 17 9 9 33 33 14 14 20 20 14 14 18 18 14 14 35 35 17 17 36 36 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">13 13 23 23 23 16 16 22 22 24 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">3 6 39 40 41 4 7 20 21 42 43 44 8 16 25 8 16 25 8 16 25 11 15 11 15 11 15 30 31 32 30 31 32 30 31 32 1 3 1 3 1 3 10 26 27 10 26 27 10 26 27 2 4 2 4 2 4 11 28 29 11 28 29 11 28 29 10 14 10 14 18 33 18 33 9 14 9 14 9 14 17 19 17 19 18 20 18 20 21 35 21 35 17 34 17 34 15 34 15 34 22 36 22 36 22 37 22 37 5 21 5 21 5 20 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">1.476 -176.6724 -179.2143 61.088 -59.3778 0.2283 178.3674 179.6293 -0.2536 61.309 -61.5573 179.879 -33.024 90.2416 -152.9906 -156.8818 -33.6162 83.1515 85.7863 -150.9481 -34.1803 3.9195 -175.3614 127.5821 -51.6987 -117.3956 63.3236 72.6366 -166.899 -47.714 -53.0103 67.4541 -173.3609 -167.6709 -47.2065 71.9785 -28.8098 153.1046 94.3647 -83.7209 -148.1513 33.7631 56.5735 -64.4131 179.2204 -68.3907 170.6227 54.2563 176.0484 55.0618 -61.3047 118.2637 -63.7683 -116.6429 61.3252 0.51 178.478 -49.1187 -170.7949 72.8953 70.1688 -51.5074 -167.8172 -171.5509 66.7728 -49.5369 3.1823 -175.9015 -177.555 3.3611 177.613 -3.6516 -1.6965 177.0389 19.5287 -161.3848 140.2063 -40.7071 -103.1245 75.962 -2.6804 176.7435 178.2132 -2.3629 0.2749 -179.6937 -179.1784 0.8531 -179.9929 -0.8886 -0.5526 178.5516 -0.7608 179.5515 -179.4903 0.8221 1.4322 -178.8764 -178.5995 1.0918 -0.5019 179.7739 179.5304 -0.1938 -0.1114 179.6692 -179.229 0.5516 179.9282 -0.1838 -0.3443 179.5437 -179.6279 0.4934 0.5942</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-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|-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="-3.321899"
                                 y3="-1.252141"
                                 z3="1.26722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.03066"
                                 y3="2.584492"
                                 z3="-1.074018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.969037"
                                 y3="-2.515425"
                                 z3="-0.566604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.864179"
                                 y3="3.105834"
                                 z3="-0.942061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.626254"
                                 y3="-0.618057"
                                 z3="0.046443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.241379"
                                 y3="-0.149975"
                                 z3="-0.591127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.75267"
                                 y3="1.081295"
                                 z3="0.211528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.922489"
                                 y3="1.305711"
                                 z3="1.482484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.735245"
                                 y3="-0.35234"
                                 z3="-0.518347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.445131"
                                 y3="1.508865"
                                 z3="1.146807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.098469"
                                 y3="0.413373"
                                 z3="0.273447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.712622"
                                 y3="-0.046958"
                                 z3="-2.049624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.864886"
                                 y3="-1.445202"
                                 z3="-0.017386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.523514"
                                 y3="0.186267"
                                 z3="0.255142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.183833"
                                 y3="-1.408185"
                                 z3="-1.317584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.742124"
                                 y3="2.336784"
                                 z3="-0.637361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.055811"
                                 y3="-0.850596"
                                 z3="-0.562168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.159217"
                                 y3="-1.652761"
                                 z3="-1.342978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.43345"
                                 y3="0.972621"
                                 z3="1.025847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.455616"
                                 y3="-1.084648"
                                 z3="-0.597004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.789864"
                                 y3="0.752838"
                                 z3="0.994771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.294112"
                                 y3="-0.29179"
                                 z3="0.168538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.892991"
                                 y3="-2.409583"
                                 z3="1.937127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.592203"
                                 y3="0.156425"
                                 z3="0.796256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.822302"
                                 y3="0.883629"
                                 z3="0.51091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.047884"
                                 y3="0.418772"
                                 z3="2.144281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.310994"
                                 y3="2.170747"
                                 z3="2.052441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.135764"
                                 y3="1.597009"
                                 z3="2.087534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.30893"
                                 y3="2.480783"
                                 z3="0.608763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.081787"
                                 y3="0.648022"
                                 z3="-2.62083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.65847"
                                 y3="-1.01726"
                                 z3="-2.566757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.752848"
                                 y3="0.296428"
                                 z3="-2.126916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.869577"
                                 y3="-2.03184"
                                 z3="-1.899826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.572979"
                                 y3="-2.456453"
                                 z3="-1.94989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.036131"
                                 y3="1.771565"
                                 z3="1.656534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.86608"
                                 y3="-1.876113"
                                 z3="-1.219545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.464095"
                                 y3="1.363371"
                                 z3="1.586019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.101033"
                                 y3="3.403849"
                                 z3="-1.630504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.364835"
                                 y3="-1.968514"
                                 z3="2.820408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.083184"
                                 y3="-3.096312"
                                 z3="2.202259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.620751"
                                 y3="-2.903536"
                                 z3="1.284411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.418919"
                                 y3="0.045412"
                                 z3="1.870184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.568435"
                                 y3="1.203469"
                                 z3="0.481489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.536527"
                                 y3="-0.320173"
                                 z3="0.50029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C19H20O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.550109 0.000000 2.254619 5.233896 0.000000 5.098805 2.232230 5.741100 0.000000 9.053276 10.235611 8.823540 8.423247 0.000000 2.415729 3.303335 2.474963 3.296320 7.907291 0.000000 2.623629 2.354886 3.686285 2.493781 8.551106 1.556181 0.000000 2.923576 3.551812 4.460393 3.020308 7.921276 2.553542 1.534566 0.000000 3.269353 4.448990 3.109838 3.662375 6.392047 1.521410 2.580316 2.856922 0.000000 3.989166 4.352592 5.049831 2.987872 6.526585 2.999779 2.526321 1.528574 2.514158 0.000000 3.931976 4.855834 4.323556 3.546659 5.627769 2.557291 2.928984 2.518394 1.381424 1.502785 0.000000 3.581220 3.100574 2.891094 3.447702 8.617221 1.536195 2.527324 3.863911 2.519541 4.216547 3.675703 0.000000 1.377079 4.325960 1.207421 4.750618 8.531571 1.547757 2.539327 3.271887 2.445543 3.992126 3.510037 2.471490 0.000000 5.154740 6.194110 5.306357 4.629647 4.186044 3.873454 4.369065 3.825501 2.447524 2.533751 1.443144 4.828166 4.689778 0.000000 4.068540 5.549673 3.089873 4.831247 6.020131 2.518795 3.890324 4.269489 1.434449 3.827621 2.434984 2.963713 2.979921 2.816164 0.000000 4.104138 1.382879 4.858027 1.206262 8.901035 2.537095 1.515578 2.495728 3.357546 3.024051 3.549373 2.770845 3.834431 4.859728 4.586104 0.000000 5.694529 7.007635 5.293465 5.582471 3.629400 4.354027 5.239494 4.965595 2.835520 3.839578 2.475289 5.059280 4.986342 1.423524 2.428490 5.760662 0.000000 5.201349 6.705332 4.288290 5.652069 4.791192 3.793112 5.019403 5.121787 2.441331 4.332302 2.829651 4.250775 4.241896 2.463478 1.365374 5.624485 1.434229 0.000000 6.175101 6.985147 6.624895 5.185834 3.699120 5.072362 5.250787 4.392456 3.765725 2.930600 2.516148 6.081128 5.916635 1.428399 4.243828 5.604799 2.447146 3.758674 0.000000 7.031223 8.350716 6.582113 6.780813 2.311580 5.773162 6.624790 6.241963 4.255088 4.998301 3.777855 6.421376 6.357256 2.464629 3.724178 7.079534 1.419665 2.480459 2.812619 0.000000 7.394007 8.294302 7.668258 6.423092 2.480122 6.301273 6.597432 5.759732 4.897709 4.304634 3.776499 7.224288 7.081069 2.450387 5.080086 6.916618 2.828781 4.262896 1.374456 2.453941 0.000000 7.754547 8.894873 7.631404 7.120522 1.376939 6.581022 7.179439 6.551686 5.076407 5.163312 4.255782 7.353537 7.253701 2.812873 4.848390 7.554303 2.419956 3.736909 2.407442 1.384830 1.424140 0.000000 1.454164 5.833244 2.670873 6.544129 9.869158 3.771700 4.057617 4.230010 4.498106 5.278880 5.164171 4.782202 2.409803 6.237470 5.035255 5.520913 6.638159 6.070970 7.231431 7.885385 8.361531 8.639538 0.000000 10.024734 11.056159 10.020653 9.123111 1.447446 8.947116 9.408716 8.619266 7.461804 7.174681 6.519811 9.732429 9.626201 5.097578 7.268493 9.692207 4.841308 6.112840 4.244304 3.649605 2.871972 2.424077 10.854735 0.000000 2.320328 2.334169 3.666424 3.299025 9.578413 2.186811 1.128191 2.175178 3.480935 3.492931 3.956005 2.941720 2.572780 5.397173 4.672714 2.144055 6.221836 5.889457 6.277540 7.620346 7.628650 8.208228 3.589476 10.443762 0.000000 2.276906 4.356511 4.099626 4.096286 8.022988 2.800602 2.161295 1.113714 3.067120 2.179925 2.847258 4.271723 2.968955 4.046948 4.335547 3.449387 5.077054 5.170853 4.651881 6.329568 5.959218 6.680522 3.383330 8.748548 2.456125 0.000000 3.654403 3.592100 5.408570 3.168765 8.648778 3.518387 2.184249 1.106379 3.931654 2.177086 3.472563 4.680434 4.203102 4.676740 5.356364 2.729190 5.918926 6.179842 4.999915 7.132387 6.352134 7.296616 4.847209 9.214250 2.513373 1.774001 0.000000 4.554778 5.322558 5.796236 3.931256 6.262432 3.984719 3.482587 2.165028 3.368862 1.109133 2.166402 5.285074 4.763364 2.696980 4.552819 4.031694 4.086352 4.834964 2.606991 5.041770 3.906303 4.953985 5.683860 6.740051 4.319831 2.481891 2.513371 0.000000 4.842135 4.085802 5.780982 2.283537 6.719034 3.477784 2.843981 2.178934 3.078751 1.119226 2.133681 4.385685 4.726344 2.957652 4.341720 2.737516 4.249843 4.801139 3.157398 5.323343 4.464853 5.391563 6.206909 7.284465 3.860603 3.103815 2.487687 1.779206 0.000000 4.501714 3.152880 3.874849 2.984369 8.254162 2.186770 2.942798 4.158740 2.689672 4.196997 3.631173 1.098739 3.431144 4.634936 3.086854 2.687399 4.858360 4.174999 5.813001 6.144986 6.896364 7.022529 5.779652 9.335751 3.590640 4.770743 4.920436 5.290255 4.114888 0.000000 3.898036 4.133254 2.518246 4.502270 8.696254 2.197558 3.483055 4.725909 2.887368 5.007068 4.208822 1.100838 2.593267 5.186577 2.799479 3.870294 5.125485 4.059092 6.541718 6.423902 7.576196 7.506433 4.873149 9.912736 3.799989 4.962749 5.623266 6.025327 5.276416 1.763137 0.000000 3.755522 2.533971 3.309902 3.586602 9.670953 2.200559 2.661709 4.170927 3.480563 4.809185 4.539610 1.098161 2.876086 5.790193 4.037151 2.720917 6.124102 5.342497 6.976205 7.497330 8.175925 8.388604 4.884525 10.751029 2.703286 4.600543 4.801983 5.880000 4.910796 1.777643 1.765474 0.000000 4.080685 5.655522 2.533588 5.319985 6.926945 2.671320 4.206598 4.867021 2.178818 4.690279 3.411641 2.712750 2.805171 3.910341 1.094621 4.917838 3.426742 2.137706 5.338196 4.615389 6.151708 5.828343 4.899585 8.230159 4.798978 4.873265 5.946414 5.484368 5.193372 3.028359 2.162015 3.712904 0.000000 5.979966 7.588086 4.748354 6.615800 4.877918 4.659979 5.991546 6.176841 3.435768 5.420890 3.918330 4.917519 4.944881 3.442177 2.141277 6.581639 2.176620 1.088789 4.621036 2.693784 4.887244 4.071617 6.707304 6.289758 6.805934 6.175743 7.246715 5.898893 5.870655 4.842029 4.511869 5.997843 2.479694 0.000000 6.164645 6.702441 6.955022 4.872924 4.603441 5.200133 5.049468 3.989735 4.113588 2.546663 2.740830 6.292320 6.096685 2.177119 4.887170 5.330398 3.434931 4.635953 1.092676 3.905294 2.133381 3.401477 7.260525 4.909842 6.035074 4.329795 4.383330 1.956432 2.664606 6.042801 6.903116 7.071266 5.962946 5.576463 0.000000 7.631539 9.070649 6.895932 7.598201 2.506720 6.377736 7.389322 7.136701 4.897525 5.970280 4.654639 6.878529 6.851042 3.451917 4.078034 7.858486 2.181949 2.718865 3.899936 1.087407 3.438079 2.149434 8.393590 3.953026 8.349962 7.180306 8.077079 6.075739 6.305233 6.611504 6.717318 7.974417 4.786803 2.475583 4.992604 0.000000 8.219747 8.984865 8.656229 7.033805 2.765315 7.210656 7.351904 6.387683 5.865591 4.930981 4.656612 8.167753 8.010802 3.435669 6.141308 7.603982 3.913590 5.347737 2.142428 3.431533 1.084856 2.185796 9.176020 2.570854 8.369611 6.603771 6.838950 4.363548 4.998540 7.813954 8.581602 9.079780 7.219877 5.954180 2.463048 4.327016 0.000000 5.539142 0.992963 6.119731 2.359297 10.658705 4.143463 3.256597 4.340384 5.164724 4.966894 5.495798 3.743183 5.257709 6.748631 6.212733 1.992886 7.559654 7.302206 7.461001 8.849727 8.728470 9.347340 6.824021 11.435918 3.318863 5.232123 4.276548 5.919369 4.499601 3.557061 4.743813 3.166026 6.329420 8.163306 7.150787 9.566701 9.373953 0.000000 2.003322 6.000674 3.703946 6.794002 10.456600 4.410751 4.325120 4.298330 5.189723 5.500653 5.664051 5.489936 3.252196 6.774683 5.909122 5.755428 7.342769 6.924495 7.621509 8.580174 8.788505 9.209842 1.094241 11.343246 3.709831 3.394782 4.684177 5.788389 6.413890 6.454893 5.730455 5.475446 5.873793 7.632265 7.504343 9.169390 9.517099 6.981582 0.000000 2.081406 6.625952 2.831442 7.059698 9.308254 4.146389 4.639467 4.609023 4.521493 5.411188 5.114794 5.245416 2.775003 5.982329 4.862644 6.139894 6.252565 5.714063 6.955100 7.391791 7.969490 8.150206 1.094385 10.303895 4.387127 3.664836 5.325470 5.692280 6.429596 6.187489 5.219804 5.540838 4.781240 6.271333 7.085297 7.841549 8.788057 7.614341 1.815672 0.000000 2.101052 6.002403 2.510985 6.976274 10.571523 4.094039 4.529866 5.003760 4.985549 6.076514 5.856191 4.787148 2.627637 6.954011 5.356556 5.889261 7.225019 6.471139 8.053148 8.489746 9.175588 9.356344 1.095291 11.633228 3.946954 4.289143 5.627894 6.597298 6.931031 5.857543 4.715939 4.757119 4.997052 7.001634 8.143041 8.907957 10.041508 6.967779 1.816328 1.801033 0.000000 9.845341 11.149393 10.031428 9.267395 2.096316 9.005387 9.377752 8.444984 7.552837 7.055505 6.529399 9.937730 9.590302 5.156859 7.474700 9.770511 5.075025 6.393173 4.178108 4.018111 2.859848 2.743011 10.600329 1.093468 10.364981 8.479462 8.986748 6.475549 7.265409 9.632982 10.159464 10.931819 8.464640 6.658485 4.715303 4.444735 2.374679 11.584615 11.011275 10.013524 11.441754 0.000000 10.220866 10.801280 10.290386 8.760963 2.096408 8.977480 9.325814 8.550335 7.534186 7.051668 6.521349 9.700934 9.810804 5.151423 7.459928 9.445779 5.066772 6.383288 4.177046 4.011018 2.861291 2.739760 11.163085 1.093592 10.395700 8.810311 9.069056 6.641800 6.996133 9.206478 9.967909 10.684352 8.453515 6.652910 4.716486 4.436222 2.381974 11.096834 11.621894 10.705275 11.946131 1.814366 0.000000 10.925299 12.029769 10.785373 10.108965 1.985914 9.840102 10.388218 9.647859 8.334319 8.214026 7.477583 10.565120 10.474878 6.039280 8.005773 10.677281 5.607889 6.770784 5.290456 4.294451 3.928530 3.259466 11.707434 1.098403 11.422445 9.752419 10.275579 7.808087 8.331165 10.158285 10.669146 11.607428 8.908027 6.791979 5.997218 4.341770 3.667829 12.403283 12.236927 11.107741 12.453434 1.805356 1.805281 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4423731 0.1368441 0.1226973</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-10.03410 -10.02734 -9.95634 -9.95090 -9.94645 -9.94010 -9.92140 -9.90528 -9.90523 -9.90474 -9.90344 -9.90173 -9.90144 -9.89392 -9.89050 -9.88983 -9.88906 -9.88782 -9.88347 -1.03552 -1.03475 -0.97727 -0.95204 -0.94616 -0.80515 -0.78087 -0.73996 -0.72269 -0.69899 -0.68143 -0.67319 -0.65916 -0.63744 -0.62149 -0.59612 -0.56626 -0.56609 -0.54072 -0.53766 -0.50986 -0.49838 -0.47776 -0.47426 -0.45504 -0.44759 -0.43579 -0.43386 -0.42522 -0.41993 -0.41651 -0.41073 -0.40488 -0.39550 -0.38869 -0.38346 -0.38067 -0.37768 -0.37368 -0.36750 -0.35682 -0.35240 -0.34547 -0.34217 -0.33762 -0.32970 -0.32624 -0.32040 -0.31665 -0.30602 -0.30019 -0.29519 -0.28275 -0.27807 -0.27366 -0.26473 -0.26359 -0.26170 -0.24441 -0.22889 -0.22562 -0.20311 -0.17435</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.3279 -140.9704 -131.8794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3554 3.7336 -1.5339</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7313 -11.9112 -2.8202 2.3554 3.7336 -1.5339</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">126.2630 4.5154 5.2992 -10.6721 48.8991 58.7560 -10.5011 -4.1338 8.8462 48.7316</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7285.1320 -2059.4453 -1114.3029 302.0610 59.5166 -25.3925 -62.1378 -181.9390 -25.2014 -1612.4672 -1468.3207 -458.6098 -123.6977 -70.8870 25.6385</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="-3.295329"
                                 y3="-1.327575"
                                 z3="1.319868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.080302"
                                 y3="2.892085"
                                 z3="-0.847001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.165247"
                                 y3="-2.486223"
                                 z3="-0.680127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.797436"
                                 y3="2.934605"
                                 z3="-1.231013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
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                                 y3="-0.644366"
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                           </atom>
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                                 id="a41"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H20O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.807550 10.535146 0.000000 2.349708 4.265979 4.262988 4.141434 8.190099 2.833585 2.152099 1.102870 3.107847 2.178182 2.887997 4.323445 3.049379 4.118226 4.392248 3.436572 5.174928 5.254702 4.743894 6.435430 6.078333 6.819712 3.555371 8.893459 2.432994 0.000000 3.808758 3.348304 5.528705 3.290616 8.772952 3.549526 2.187504 1.106512 3.964353 2.180187 3.495612 4.713808 4.278530 4.717544 5.396944 2.695200 5.987386 6.239945 5.056592 7.203478 6.434282 7.398015 5.091868 9.311251 2.514308 1.782222 0.000000 4.515828 5.280138 5.898056 4.079829 6.382257 4.005903 3.502030 2.155358 3.371233 1.106122 2.163511 5.326967 4.784567 2.730927 4.554939 4.101698 4.132255 4.855902 2.690173 5.096445 4.008116 5.054516 5.705158 6.845454 4.306248 2.434498 2.535637 0.000000 4.935781 4.120612 5.930861 2.469757 6.776424 3.582142 2.927963 2.182906 3.154933 1.107813 2.153619 4.506253 4.829771 2.957794 4.418734 2.866971 4.299577 4.872960 3.118668 5.358977 4.453714 5.428294 6.344243 7.298756 3.910147 3.088424 2.456781 1.777365 0.000000 4.586030 3.444564 3.872205 2.657171 8.378074 2.194740 2.906911 4.137196 2.738048 4.211393 3.658064 1.102165 3.459117 4.660342 3.185422 2.632384 4.933610 4.284630 5.816512 6.225319 6.924435 7.103680 5.864489 9.429990 3.544481 4.759843 4.856805 5.299043 4.180830 0.000000 4.003647 4.550717 2.483717 4.274649 8.734919 2.208309 3.522546 4.773777 2.872285 5.037907 4.206991 1.100121 2.636219 5.158398 2.776479 3.901092 5.101226 4.041502 6.513710 6.402219 7.554512 7.506592 4.959295 9.940789 3.863249 5.021774 5.659127 6.025223 5.354347 1.791498 0.000000 3.863129 3.004955 3.157401 3.502290 9.800154 2.204987 2.712810 4.237600 3.518333 4.900953 4.602916 1.105968 2.837214 5.841988 4.065090 2.798491 6.183119 5.391957 7.036658 7.560672 8.250159 8.482513 4.966465 10.868165 2.744918 4.639367 4.856809 5.945532 5.077571 1.798714 1.779629 0.000000 4.044122 6.020006 2.580411 5.165901 7.018201 2.708300 4.256665 4.923903 2.189406 4.740945 3.442138 2.767950 2.832126 3.924773 1.094695 4.994987 3.439183 2.148134 5.356348 4.638243 6.177890 5.875815 4.822519 8.318079 4.839845 4.934390 5.997266 5.486446 5.288731 3.164414 2.169396 3.741810 0.000000 5.929030 7.910164 4.862860 6.473403 4.972418 4.713499 6.052498 6.247300 3.463612 5.482091 3.961171 4.961384 5.002683 3.472576 2.160262 6.669429 2.189388 1.095938 4.647390 2.722091 4.913415 4.116662 6.614980 6.390275 6.850405 6.263092 7.311166 5.927272 5.953114 4.963917 4.486319 6.033618 2.479334 0.000000 6.248946 6.699812 7.165780 4.904617 4.643022 5.281654 5.123593 4.071073 4.161661 2.592421 2.767468 6.341526 6.227093 2.191977 4.923623 5.392811 3.461030 4.663483 1.093931 3.917782 2.143960 3.429976 7.407223 4.922112 6.095526 4.446647 4.462787 2.098129 2.600980 6.038447 6.900259 7.156312 6.003273 5.615144 0.000000 7.611891 9.328102 7.076923 7.498348 2.567329 6.457193 7.468413 7.221130 4.945560 6.035129 4.702998 6.936012 6.952160 3.487375 4.117614 7.956965 2.191851 2.736320 3.918995 1.094825 3.438893 2.155413 8.354569 4.027794 8.411414 7.292439 8.155563 6.131034 6.359126 6.716685 6.702063 8.039692 4.814069 2.506639 5.012355 0.000000 8.264439 9.014469 8.873151 7.027817 2.785520 7.285998 7.418145 6.459515 5.909123 4.970333 4.683969 8.207096 8.134467 3.460069 6.175906 7.665017 3.935856 5.370284 2.158276 3.444685 1.094150 2.201348 9.268463 2.578027 8.420506 6.715841 6.909023 4.463720 4.956114 7.824885 8.558593 9.150736 7.251734 5.992907 2.453257 4.344922 0.000000 5.781130 0.996911 6.307331 2.376080 10.774406 4.318430 3.279340 4.223705 5.324015 4.905292 5.543338 4.064064 5.438173 6.787300 6.447368 1.969833 7.700236 7.526181 7.419377 8.977566 8.716018 9.431025 7.106635 11.472216 3.335707 5.118734 4.014910 5.828908 4.462928 3.787268 5.108717 3.596670 6.642880 8.423159 7.050746 9.745240 9.300421 0.000000 2.059794 6.426524 3.774156 7.070826 10.327948 4.526046 4.586140 4.496367 5.156551 5.559041 5.634558 5.703537 3.314405 6.681275 5.791779 6.062590 7.194975 6.759688 7.562334 8.400837 8.701385 9.080168 1.098932 11.217771 4.101823 3.522457 4.999867 5.716369 6.539206 6.633417 5.911704 5.739410 5.770281 7.424190 7.538022 8.960440 9.445767 7.421490 0.000000 2.130759 6.901383 2.709448 7.162651 9.428485 4.156054 4.824640 4.931943 4.499069 5.645915 5.225677 5.198475 2.730717 6.077253 4.698537 6.309154 6.237372 5.573439 7.150656 7.382817 8.153577 8.255040 1.102591 10.476509 4.615403 4.056434 5.738324 5.900581 6.664076 6.154952 5.094183 5.465623 4.518675 6.050508 7.390035 7.767202 9.022958 7.869526 1.817833 0.000000 2.133724 6.209048 2.670961 7.026314 10.806460 4.187888 4.612814 5.097982 5.091580 6.170625 5.973774 4.937414 2.721931 7.089438 5.479164 5.975796 7.378512 6.616511 8.206383 8.655511 9.352235 9.553164 1.102576 11.856923 4.033882 4.370217 5.731493 6.608994 7.054590 5.997937 4.927058 4.829875 5.125864 7.139627 8.323254 9.078335 10.220309 7.184142 1.817983 1.797756 0.000000 9.891624 11.237364 10.316900 9.264382 2.135329 9.121319 9.470928 8.531091 7.636804 7.102630 6.587206 10.028835 9.758136 5.217159 7.565269 9.859825 5.145660 6.473851 4.210535 4.091386 2.876599 2.785664 10.682208 1.107614 10.443557 8.610108 9.065162 6.544650 7.237148 9.713989 10.194543 11.042298 8.554066 6.765722 4.710821 4.530648 2.373229 11.569917 10.867969 10.232690 11.660639 0.000000 10.285790 10.912726 10.540572 8.758253 2.135203 9.095899 9.426840 8.647558 7.627472 7.127173 6.595649 9.784655 9.970230 5.224311 7.554104 9.547519 5.144787 6.467982 4.219334 4.088807 2.883227 2.787290 11.255077 1.107545 10.476597 8.944181 9.152364 6.763151 7.008646 9.284094 9.984666 10.797909 8.543059 6.760432 4.716007 4.522834 2.377311 11.102503 11.538602 10.893407 12.163964 1.810062 0.000000 11.016871 12.221077 11.113428 10.127227 2.046593 10.013740 10.535326 9.781739 8.478762 8.316253 7.592988 10.715204 10.693511 6.151785 8.162755 10.825286 5.735366 6.917635 5.357003 4.426460 3.964661 3.331765 11.815672 1.100007 11.552326 9.926861 10.392623 7.925907 8.372141 10.315416 10.759732 11.776847 9.064380 6.970369 6.019358 4.495387 3.671995 12.491595 12.126242 11.299755 12.729305 1.803456 1.803371 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4258010 0.1341904 0.1193025</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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17020 NPrTT= 87300 LenC2= 14544 LenP2D= 45872.</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= 280 RedAO= T EigKep= 2.55D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 268 268 268 268 MxSgAt= 44 MxSgA2= 44.</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">-1110.28321797457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.28133751971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001880454862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.57047230580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289134786091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.49600582587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074466479934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.70976922675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213763400882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.72995578043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020186553680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73056626672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610486293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73084921098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282944255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73086163136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012420382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73096947212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107840754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73096703693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002435183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73097052961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003492680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73097052702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73097058897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73097059659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73097059682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73097059683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.73097059689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-1110.73097060</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.106658072989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.793687941295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.476779918249e+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=785188548.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257198 IEndB=      257198 NGot=   939524096 MDV=   165429429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429429 LenY=   165350588</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=  39340 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">-1.52358622e-01 4.97350661e-01 1.09560868e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 8 8 6 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">0.000040091 0.012732131 0.008288537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031005871 -0.002145728 -0.003541657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200723 -0.056852307 -0.036383192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060650028 0.038420336 -0.012547842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010886465 -0.005855588 -0.003580584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010751106 -0.003680121 -0.000123221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009937792 -0.001475749 0.011343901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049012 -0.001794746 0.012169823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045605 -0.008637209 -0.007324957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810165 0.014499841 0.004113748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010654430 0.007704421 0.010251988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001411010 -0.004637066 -0.015851232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002915633 0.051014538 0.023075890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006012649 0.007083553 0.004879888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016086063 -0.000684821 -0.003855695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046384659 -0.030271820 0.011017787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005214078 -0.011799755 -0.009493564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015316008 -0.001982902 0.000593728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018388487 0.005757036 0.003008646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014335497 0.000356777 -0.001240900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012638022 -0.004201199 -0.002274654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000492858 -0.001691283 -0.001378620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003027310 0.000434808 0.004975947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005896958 -0.010030090 -0.007812264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014771279 0.004892517 -0.007561182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001121238 0.004881388 -0.005094728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020284 0.001610411 -0.001523516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002764853 -0.002125915 -0.001601902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191390 -0.004992020 0.004613681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370901 0.003793993 -0.000081467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000859150 -0.001745784 0.001086288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716617 0.000864450 0.002173230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001212576 -0.000471008 -0.000222980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399029 -0.003595244 -0.002861030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001599654 0.001079949 -0.000018432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003043161 -0.002604679 -0.001834920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003311941 0.003670086 0.003515706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885387 0.001462617 -0.000368651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002876543 -0.004308023 0.004895883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001204971 -0.006452640 0.002870072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003249395 -0.004287336 -0.000863491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537959 0.002345111 0.009116554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002350064 0.009087653 0.000984826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005272821 0.004631415 0.004464561</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060650028</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012866541</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">-1110.74969975810</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971854855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018790448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971826476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000283786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971865068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971867723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971868394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971868424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971868420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971868434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</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">-1110.74971868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.105436176161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.737588170983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.449457529068e+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=785188548.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257198 IEndB=      257198 NGot=   939524096 MDV=   165429429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429429 LenY=   165350588</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=  39340 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="280">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">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 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 V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-18.814391 -18.812902 -18.789821 -18.768656 -18.764897 -10.038341 -10.031462 -9.961626 -9.955431 -9.950378 -9.947481 -9.927065 -9.912958 -9.912448 -9.911727 -9.908226 -9.907823 -9.905942 -9.901002 -9.896014 -9.895816 -9.895623 -9.895344 -9.886345 -1.018085 -1.014876 -0.965053 -0.937328 -0.935249 -0.798332 -0.774758 -0.735842 -0.720106 -0.697144 -0.676823 -0.667831 -0.656199 -0.637236 -0.620449 -0.593897 -0.567487 -0.564406 -0.540948 -0.536549 -0.509045 -0.495220 -0.474944 -0.470105 -0.452719 -0.445353 -0.432262 -0.427415 -0.424209 -0.416405 -0.411464 -0.408658 -0.404463 -0.396183 -0.387444 -0.384624 -0.378803 -0.374479 -0.370683 -0.365875 -0.353861 -0.349527 -0.344811 -0.341763 -0.339279 -0.331016 -0.325544 -0.323145 -0.318475 -0.306481 -0.300808 -0.296874 -0.283981 -0.279876 -0.275860 -0.267769 -0.263765 -0.260543 -0.240695 -0.232392 -0.225627 -0.203550 -0.176536 -0.068558 -0.059102 -0.047479 -0.027415 -0.000577 0.031547 0.036507 0.044674 0.054012 0.080943 0.088982 0.093612 0.099421 0.107775 0.108973 0.112122 0.121588 0.129081 0.134890 0.136522 0.143855 0.151025 0.153587 0.158017 0.160714 0.163405 0.166997 0.169118 0.173508 0.175040 0.179201 0.181253 0.189781 0.195517 0.200407 0.202959 0.204652 0.216314 0.221402 0.222858 0.231367 0.234075 0.238550 0.242680 0.256291 0.260925 0.262817 0.270609 0.276496 0.280860 0.283267 0.290191 0.294009 0.295622 0.308452 0.312850 0.317117 0.321956 0.333986 0.339527 0.347312 0.349102 0.352943 0.355169 0.362553 0.366754 0.375356 0.379903 0.386936 0.392480 0.396940 0.401192 0.405913 0.411031 0.416226 0.423294 0.426112 0.438572 0.443732 0.446212 0.454395 0.457342 0.459301 0.472617 0.481042 0.496372 0.506148 0.508757 0.517914 0.523228 0.530625 0.545906 0.552449 0.555642 0.566639 0.583358 0.591488 0.598473 0.602369 0.621889 0.633559 0.638267 0.648643 0.662968 0.684584 0.688012 0.702167 0.719586 0.731973 0.747855 0.754018 0.759337 0.781055 0.790884 0.806833 0.812384 0.817690 0.822395 0.840740 0.843467 0.856575 0.870896 0.882553 0.895058 0.899922 0.913851 0.931500 0.958930 0.962721 0.970601 0.985327 0.990248 1.010620 1.021931 1.024669 1.032099 1.045503 1.056036 1.062863 1.069591 1.080770 1.085926 1.096000 1.106991 1.121375 1.137763 1.145050 1.184223 1.195850 1.203169 1.215851 1.217614 1.251760 1.270894 1.300168 1.304292 1.325612 1.337273 1.367830 1.397446 1.448448 1.479134 1.483805 1.520719 1.678458 1.708881 1.732826 1.790360 1.792839 22.289237 22.436918 22.472094 22.501348 22.511378 22.513493 22.571512 22.588673 22.619582 22.630077 22.656346 22.676283 22.700892 22.716114 22.732192 22.746316 22.787148 22.791277 22.840529 41.468884 41.508630 41.555303 41.561825 41.578420</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">29.115709 29.115914 29.116526 29.116546 29.116515 15.956230 15.955660 15.956536 15.958391 15.958350 15.958026 15.955920 15.953496 15.953830 15.953326 15.952749 15.954053 15.953932 15.956598 15.953211 15.952784 15.953578 15.955904 15.955453 2.503947 2.488146 2.538575 2.857105 2.822159 1.450771 1.473996 1.545253 1.470246 1.574939 1.657331 1.645539 1.600176 1.605340 1.589284 1.614841 1.512416 1.500556 1.653314 1.634032 1.541094 1.716213 1.580894 1.241027 1.282645 1.477605 1.570048 1.340473 1.452168 1.750618 1.158749 1.820930 1.695434 1.344446 1.431597 1.492877 1.230682 1.351548 1.486105 1.278449 1.448013 1.447166 1.431190 1.298272 1.673783 1.415677 1.462811 1.521264 1.451527 1.504406 1.798572 1.342177 1.759328 2.100400 2.065397 1.645076 2.213583 1.420140 1.883063 2.031261 2.191042 1.371709 1.531423 1.700412 2.032773 2.174193 1.764655 1.453034 1.937658 1.594296 1.900459 1.756084 1.394051 1.210794 1.206086 1.317134 1.296705 1.767913 1.316014 1.549479 1.386498 1.592738 1.327123 1.377177 1.385255 1.452441 1.386186 1.388595 1.204574 1.379717 1.209315 1.242580 1.588865 1.391135 1.518456 1.844741 1.650252 1.700416 1.429942 1.224704 1.476942 1.737524 1.570136 1.141606 1.404584 1.579101 1.338591 1.528782 1.980241 1.415499 1.379247 1.708000 1.417156 1.480944 1.789318 1.746323 2.064745 1.797830 1.727758 1.587275 1.394970 2.299773 1.725019 1.651629 1.755053 1.958671 1.654076 1.799676 1.803400 2.190049 1.693505 1.969348 2.046363 1.695602 1.834761 1.701066 2.118390 2.186810 2.069891 2.266676 1.969794 2.235067 1.971240 1.802499 2.209612 2.336107 2.530028 2.209118 1.981135 2.081157 2.052876 2.352663 2.189905 2.066774 2.081203 1.835307 2.385978 2.215363 2.270475 2.640467 1.946555 2.077807 2.227056 2.415092 2.998395 2.192276 2.265618 3.134351 2.503508 2.442769 2.237529 2.495381 2.503516 2.577583 2.472794 2.586446 2.737660 2.610233 2.781358 2.516243 2.632237 2.663366 2.525876 2.695565 2.727848 2.774414 2.640563 2.779379 2.636955 2.604691 2.908500 2.942185 2.808427 2.936454 2.552281 2.998738 2.753984 2.839640 2.814243 2.512041 2.603211 2.675610 2.842401 2.874003 2.780303 2.882681 2.804036 2.965716 2.764948 2.744043 2.858433 2.844411 2.924211 2.870854 2.771350 2.981437 2.934430 2.825995 3.130950 3.244407 2.932500 3.351977 3.048224 3.003328 3.133940 2.995546 3.158248 4.879425 5.047681 5.281547 5.418235 5.367525 57.410381 57.402829 57.403278 57.392283 57.400980 57.391214 57.399786 57.412693 57.410109 57.402790 57.404075 57.410619 57.381350 57.400992 57.398144 57.405317 57.392110 57.396529 57.390579 105.851647 105.847722 105.840323 105.841527 105.837955</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.105436176161D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9307.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T20:00:19.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O C 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="44">-0.271048 -0.426999 -0.210459 -0.189296 -0.257337 0.057592 -0.206638 -0.523878 0.291747 -0.571370 0.146653 -0.797033 0.202822 0.184808 -0.339344 0.109946 0.451731 -0.557022 -0.373734 -0.606111 -0.410267 0.331697 -0.506462 -0.539681 0.276498 0.258540 0.214950 0.208036 0.280000 0.244020 0.252496 0.251776 0.254557 0.241683 0.234062 0.270207 0.246442 0.369579 0.231059 0.241419 0.245623 0.221419 0.222683 0.244632</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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                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O C 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="44">-0.274237 -0.414669 -0.243884 -0.228454 -0.265565 0.037326 -0.206119 -0.509406 0.307517 -0.543717 0.126648 -0.754826 0.215539 0.199543 -0.373043 0.119838 0.458742 -0.537513 -0.392301 -0.590879 -0.389817 0.324391 -0.502583 -0.536483 0.267145 0.265232 0.215202 0.213665 0.263638 0.251704 0.252298 0.225687 0.256876 0.238505 0.239149 0.263958 0.239466 0.373220 0.231802 0.246524 0.244672 0.219299 0.220480 0.245426</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">-8.38539881e-02 5.94019061e-01 1.30015533e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2131 1.5098 3.3047</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6395</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.1366 -136.9736 -134.2834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1735 2.6942 -0.8197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3279 -7.5091 -4.8189 3.1735 2.6942 -0.8197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">145.9812 17.4378 13.1943 -15.0422 53.9258 65.2770 -6.1070 -8.2715 14.0483 53.1025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7488.5329 -2057.1752 -1117.2163 383.3959 58.6212 -50.3571 -65.9364 -215.9592 -9.7014 -1668.2237 -1519.1998 -489.6708 -131.2696 -93.3251 44.2214</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1110.7497187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.24E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.018E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.1655148,-5.5827988,-3.582716,2.3594436,2.0030488,-0.6094548</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.083854 0.5940191 1.3001553</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.29532938"
                        y3="-1.32757517"
                        z3="1.31986754">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012341 0.000003570 0.000058871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006330 -0.000002493 -0.000001478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004455 0.000008021 0.000009567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015693 0.000007348 -0.000013320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001208 -0.000007845 -0.000000564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015607 0.000011554 -0.000001230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006785 -0.000021220 0.000009381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010992 0.000001046 0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012995 0.000011707 0.000011745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000262 0.000009499 0.000001778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006410 0.000000076 -0.000008928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015994 -0.000008675 0.000003102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011039 -0.000015031 -0.000061727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011551 -0.000012083 -0.000006411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007924 -0.000015577 -0.000004451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025209 0.000003324 0.000003670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005766 0.000008534 0.000009829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015454 -0.000001212 -0.000003526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007741 0.000005814 0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008479 -0.000000285 -0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003689 -0.000004353 -0.000004779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004666 0.000005154 -0.000000574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008947 0.000018893 -0.000010014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004556 0.000000358 -0.000002932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006248 0.000006006 -0.000000739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000294 -0.000002208 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000858 0.000001540 -0.000003487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000015 0.000000404 0.000000090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004039 -0.000002359 -0.000000347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000195 0.000000303 0.000002198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000078 -0.000001389 0.000002420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005889 -0.000002008 -0.000000518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004507 -0.000001758 0.000003466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002222 -0.000002592 0.000003666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003185 0.000000470 -0.000002619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000122 -0.000003928 0.000000522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001739 0.000000548 -0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000414 0.000003596 -0.000005665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002079 -0.000000120 0.000006572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000952 -0.000001579 0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003290 -0.000001017 0.000004890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000803 0.000000659 0.000001053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001186 0.000001022 -0.000001794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000860 -0.000001716 -0.000002144</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.08030172"
                        y3="2.89208475"
                        z3="-0.84700135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.16524739"
                        y3="-2.48622265"
                        z3="-0.68012672"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.79743576"
                        y3="2.9346051"
                        z3="-1.23101297"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.70605073"
                        y3="-0.64436596"
                        z3="0.07610411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.29692872"
                        y3="-0.1538702"
                        z3="-0.60692437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7942826"
                        y3="1.12143941"
                        z3="0.16988071"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.96230662"
                        y3="1.39361861"
                        z3="1.45162365"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76286039"
                        y3="-0.38306331"
                        z3="-0.49728161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4598088"
                        y3="1.54120288"
                        z3="1.15683049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0857506"
                        y3="0.41728707"
                        z3="0.28832877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.72370687"
                        y3="-0.06300896"
                        z3="-2.1050945"/>
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                        id="a13"
                        x3="-2.96427946"
                        y3="-1.43384172"
                        z3="-0.03193042"/>
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                        id="a14"
                        x3="1.51597984"
                        y3="0.18137496"
                        z3="0.25729215"/>
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                        id="a15"
                        x3="-0.20885166"
                        y3="-1.4691712"
                        z3="-1.26289929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.78157384"
                        y3="2.36733959"
                        z3="-0.70530309"/>
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                        id="a17"
                        x3="2.05999372"
                        y3="-0.90703641"
                        z3="-0.53106171"/>
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                        id="a18"
                        x3="1.15379455"
                        y3="-1.73212713"
                        z3="-1.27688365"/>
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                        id="a19"
                        x3="2.44640104"
                        y3="0.999479"
                        z3="0.97712421"/>
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                        x3="3.46608626"
                        y3="-1.14224937"
                        z3="-0.55575342"/>
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                        x3="3.82442347"
                        y3="0.76466326"
                        z3="0.94131009"/>
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                        id="a22"
                        x3="4.34071812"
                        y3="-0.32394747"
                        z3="0.1686522"/>
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                        id="a23"
                        x3="-3.86568463"
                        y3="-2.55321579"
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                        id="a24"
                        x3="6.65597952"
                        y3="0.192021"
                        z3="0.81219003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.84544598"
                        y3="0.95580093"
                        z3="0.45722793"/>
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                        id="a26"
                        x3="-2.13159582"
                        y3="0.54417985"
                        z3="2.134352"/>
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                        id="a27"
                        x3="-2.34038496"
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                        z3="1.95280545"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.07878986"
                        y3="1.56439637"
                        z3="2.12268768"/>
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                        id="a29"
                        x3="-0.26311489"
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                        z3="0.6572239"/>
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                        id="a30"
                        x3="-2.11169948"
                        y3="0.69321098"
                        z3="-2.62311598"/>
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                        id="a31"
                        x3="-2.59622015"
                        y3="-1.03148062"
                        z3="-2.611133"/>
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                        id="a32"
                        x3="-3.79041923"
                        y3="0.21760887"
                        z3="-2.18599311"/>
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                        id="a33"
                        x3="-0.88597429"
                        y3="-2.11468423"
                        z3="-1.83138491"/>
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                        id="a34"
                        x3="1.55111219"
                        y3="-2.5694154"
                        z3="-1.86183476"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.08189547"
                        y3="1.84643185"
                        z3="1.5657599"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.87702717"
                        y3="-1.96629194"
                        z3="-1.14797194"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49694991"
                        y3="1.4197335"
                        z3="1.50323132"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.03373521"
                        y3="3.71923959"
                        z3="-1.40150764"/>
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                        id="a39"
                        x3="-4.07136109"
                        y3="-2.27260322"
                        z3="2.97741051"/>
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                        id="a40"
                        x3="-3.13575492"
                        y3="-3.37765203"
                        z3="1.87830868"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.78879501"
                        y3="-2.84885839"
                        z3="1.40952005"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.46672784"
                        y3="0.15783427"
                        z3="1.90298014"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.62722119"
                        y3="1.24266673"
                        z3="0.46294356"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.64389738"
                        y3="-0.24083275"
                        z3="0.59615553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2002999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242691</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H20O5)]</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="-3.29533"
                        y3="-1.32758"
                        z3="1.31987"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.0803"
                        y3="2.89209"
                        z3="-0.8470"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.16525"
                        y3="-2.48622"
                        z3="-0.68013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.79744"
                        y3="2.93461"
                        z3="-1.23101"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.70605"
                        y3="-0.64437"
                        z3="0.0761"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.29693"
                        y3="-0.15387"
                        z3="-0.60692"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.79428"
                        y3="1.12144"
                        z3="0.16988"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.96231"
                        y3="1.39362"
                        z3="1.45162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76286"
                        y3="-0.38306"
                        z3="-0.49728"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.45981"
                        y3="1.5412"
                        z3="1.15683"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08575"
                        y3="0.41729"
                        z3="0.28833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.72371"
                        y3="-0.06301"
                        z3="-2.10509"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96428"
                        y3="-1.43384"
                        z3="-0.03193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51598"
                        y3="0.18138"
                        z3="0.25729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.20885"
                        y3="-1.46917"
                        z3="-1.2629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.78157"
                        y3="2.36734"
                        z3="-0.7053"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.05999"
                        y3="-0.90704"
                        z3="-0.53106"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1538"
                        y3="-1.73213"
                        z3="-1.27688"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4464"
                        y3="0.99948"
                        z3="0.97712"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.46609"
                        y3="-1.14225"
                        z3="-0.55575"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.82442"
                        y3="0.76466"
                        z3="0.94131"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.34072"
                        y3="-0.32395"
                        z3="0.16865"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.86569"
                        y3="-2.55322"
                        z3="1.93501"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.65598"
                        y3="0.19202"
                        z3="0.81219"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.84545"
                        y3="0.9558"
                        z3="0.45723"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1316"
                        y3="0.54418"
                        z3="2.13435"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.34038"
                        y3="2.30479"
                        z3="1.95281"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.07879"
                        y3="1.5644"
                        z3="2.12269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.26312"
                        y3="2.5102"
                        z3="0.65722"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1117"
                        y3="0.69321"
                        z3="-2.62312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.59622"
                        y3="-1.03148"
                        z3="-2.61113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.79042"
                        y3="0.21761"
                        z3="-2.18599"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.88597"
                        y3="-2.11468"
                        z3="-1.83139"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.55111"
                        y3="-2.56942"
                        z3="-1.86184"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.08189"
                        y3="1.84643"
                        z3="1.56576"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.87703"
                        y3="-1.96629"
                        z3="-1.14797"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49695"
                        y3="1.41973"
                        z3="1.50323"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.03374"
                        y3="3.71924"
                        z3="-1.40151"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.07136"
                        y3="-2.2726"
                        z3="2.97741"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.13576"
                        y3="-3.37765"
                        z3="1.87831"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.7888"
                        y3="-2.84886"
                        z3="1.40952"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.46673"
                        y3="0.15783"
                        z3="1.90298"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.62722"
                        y3="1.24267"
                        z3="0.46294"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.6439"
                        y3="-0.24083"
                        z3="0.59616"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C19H20O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2002999999998</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/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/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-6840.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=000242691-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">000242691</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 12 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="44">15.9949146 15.9949146 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 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="44">0 0 0 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="44">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 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">0.000236 0.000040 0.057086 0.014005</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">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.186068e-06</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">2071.9446872573</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-3.295329"
                                 y3="-1.327575"
                                 z3="1.319868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.080302"
                                 y3="2.892085"
                                 z3="-0.847001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.165247"
                                 y3="-2.486223"
                                 z3="-0.680127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.797436"
                                 y3="2.934605"
                                 z3="-1.231013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.706051"
                                 y3="-0.644366"
                                 z3="0.076104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.296929"
                                 y3="-0.15387"
                                 z3="-0.606924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H20O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.807550 10.535146 0.000000 2.349708 4.265979 4.262988 4.141434 8.190100 2.833585 2.152099 1.102870 3.107847 2.178182 2.887998 4.323446 3.049379 4.118227 4.392248 3.436572 5.174929 5.254703 4.743894 6.435429 6.078332 6.819712 3.555371 8.893459 2.432994 0.000000 3.808758 3.348303 5.528705 3.290616 8.772952 3.549526 2.187504 1.106511 3.964353 2.180187 3.495612 4.713808 4.278531 4.717545 5.396944 2.695199 5.987386 6.239946 5.056592 7.203477 6.434282 7.398015 5.091869 9.311251 2.514308 1.782223 0.000000 4.515827 5.280138 5.898056 4.079829 6.382257 4.005903 3.502030 2.155358 3.371233 1.106123 2.163511 5.326968 4.784567 2.730927 4.554939 4.101699 4.132255 4.855903 2.690173 5.096445 4.008116 5.054515 5.705159 6.845454 4.306248 2.434499 2.535638 0.000000 4.935781 4.120612 5.930862 2.469757 6.776425 3.582142 2.927964 2.182906 3.154933 1.107813 2.153619 4.506254 4.829771 2.957795 4.418734 2.866971 4.299577 4.872961 3.118668 5.358977 4.453714 5.428293 6.344243 7.298756 3.910147 3.088424 2.456781 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3.439183 2.148134 5.356347 4.638242 6.177889 5.875815 4.822520 8.318080 4.839845 4.934390 5.997266 5.486446 5.288731 3.164414 2.169396 3.741809 0.000000 5.929030 7.910164 4.862859 6.473403 4.972418 4.713500 6.052498 6.247300 3.463612 5.482091 3.961171 4.961383 5.002683 3.472575 2.160263 6.669429 2.189388 1.095938 4.647390 2.722091 4.913414 4.116662 6.614980 6.390275 6.850404 6.263092 7.311166 5.927272 5.953114 4.963916 4.486318 6.033617 2.479334 0.000000 6.248946 6.699812 7.165780 4.904617 4.643022 5.281653 5.123593 4.071073 4.161661 2.592421 2.767467 6.341526 6.227093 2.191977 4.923622 5.392810 3.461030 4.663484 1.093932 3.917782 2.143960 3.429976 7.407223 4.922113 6.095526 4.446646 4.462786 2.098128 2.600980 6.038446 6.900259 7.156311 6.003272 5.615144 0.000000 7.611891 9.328102 7.076922 7.498348 2.567329 6.457193 7.468413 7.221130 4.945560 6.035129 4.702997 6.936012 6.952159 3.487375 4.117614 7.956965 2.191851 2.736319 3.918995 1.094825 3.438893 2.155413 8.354569 4.027795 8.411414 7.292439 8.155563 6.131034 6.359126 6.716684 6.702062 8.039691 4.814068 2.506639 5.012355 0.000000 8.264438 9.014470 8.873151 7.027818 2.785520 7.285998 7.418145 6.459516 5.909122 4.970333 4.683969 8.207096 8.134467 3.460069 6.175906 7.665017 3.935855 5.370284 2.158276 3.444684 1.094150 2.201347 9.268464 2.578027 8.420506 6.715842 6.909023 4.463720 4.956114 7.824884 8.558592 9.150736 7.251733 5.992907 2.453258 4.344922 0.000000 5.781131 0.996911 6.307332 2.376080 10.774406 4.318430 3.279341 4.223706 5.324015 4.905292 5.543339 4.064064 5.438174 6.787300 6.447368 1.969833 7.700236 7.526181 7.419377 8.977566 8.716018 9.431025 7.106636 11.472216 3.335708 5.118735 4.014910 5.828908 4.462928 3.787268 5.108717 3.596671 6.642881 8.423158 7.050746 9.745240 9.300421 0.000000 2.059794 6.426524 3.774157 7.070826 10.327949 4.526046 4.586139 4.496367 5.156552 5.559041 5.634559 5.703538 3.314406 6.681275 5.791779 6.062591 7.194975 6.759689 7.562334 8.400837 8.701385 9.080169 1.098932 11.217772 4.101823 3.522457 4.999867 5.716368 6.539206 6.633418 5.911704 5.739410 5.770281 7.424190 7.538021 8.960440 9.445767 7.421491 0.000000 2.130759 6.901383 2.709448 7.162651 9.428485 4.156054 4.824640 4.931944 4.499070 5.645915 5.225677 5.198476 2.730717 6.077253 4.698537 6.309154 6.237373 5.573440 7.150656 7.382817 8.153577 8.255040 1.102591 10.476509 4.615403 4.056434 5.738324 5.900581 6.664076 6.154953 5.094184 5.465623 4.518676 6.050508 7.390035 7.767202 9.022958 7.869526 1.817833 0.000000 2.133724 6.209048 2.670962 7.026314 10.806460 4.187888 4.612813 5.097982 5.091580 6.170625 5.973774 4.937414 2.721931 7.089438 5.479164 5.975796 7.378512 6.616512 8.206383 8.655511 9.352234 9.553164 1.102576 11.856923 4.033881 4.370217 5.731493 6.608994 7.054589 5.997937 4.927057 4.829875 5.125865 7.139627 8.323253 9.078335 10.220309 7.184143 1.817983 1.797756 0.000000 9.891624 11.237365 10.316900 9.264382 2.135329 9.121319 9.470929 8.531091 7.636804 7.102631 6.587206 10.028835 9.758135 5.217159 7.565270 9.859825 5.145660 6.473851 4.210535 4.091386 2.876600 2.785664 10.682208 1.107614 10.443557 8.610109 9.065162 6.544650 7.237149 9.713989 10.194543 11.042298 8.554066 6.765722 4.710822 4.530648 2.373229 11.569917 10.867969 10.232690 11.660639 0.000000 10.285789 10.912726 10.540572 8.758253 2.135203 9.095899 9.426840 8.647558 7.627472 7.127173 6.595648 9.784655 9.970229 5.224310 7.554104 9.547519 5.144787 6.467982 4.219334 4.088807 2.883227 2.787290 11.255078 1.107545 10.476597 8.944180 9.152364 6.763151 7.008646 9.284093 9.984666 10.797909 8.543059 6.760433 4.716007 4.522835 2.377310 11.102503 11.538601 10.893407 12.163963 1.810062 0.000000 11.016870 12.221077 11.113427 10.127227 2.046592 10.013740 10.535326 9.781739 8.478762 8.316253 7.592987 10.715204 10.693510 6.151785 8.162755 10.825286 5.735366 6.917634 5.357002 4.426460 3.964661 3.331765 11.815672 1.100006 11.552326 9.926860 10.392623 7.925907 8.372141 10.315416 10.759732 11.776846 9.064379 6.970369 6.019358 4.495387 3.671994 12.491594 12.126242 11.299754 12.729304 1.803455 1.803371 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H20O5</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="-3.019454"
                                 y3="-1.534932"
                                 z3="1.423379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.076064"
                                 y3="2.738433"
                                 z3="-0.51026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.950054"
                                 y3="-2.600951"
                                 z3="-0.630436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.819615"
                                 y3="2.889063"
                                 z3="-1.006747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.872307"
                                 y3="-0.437879"
                                 z3="-0.24144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.168258"
                                 y3="-0.240828"
                                 z3="-0.496953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.672438"
                                 y3="0.979118"
                                 z3="0.360214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.785627"
                                 y3="1.229547"
                                 z3="1.609206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.622965"
                                 y3="-0.41263"
                                 z3="-0.475255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.30725"
                                 y3="1.449874"
                                 z3="1.245829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.234503"
                                 y3="0.386914"
                                 z3="0.30151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.675793"
                                 y3="-0.103307"
                                 z3="-1.966105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.755619"
                                 y3="-1.569981"
                                 z3="0.053194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.669085"
                                 y3="0.210237"
                                 z3="0.187791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.068846"
                                 y3="-1.4419"
                                 z3="-1.31566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.752729"
                                 y3="2.260757"
                                 z3="-0.457913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.21213"
                                 y3="-0.820763"
                                 z3="-0.674897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.300211"
                                 y3="-1.64902"
                                 z3="-1.410163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.604084"
                                 y3="1.033603"
                                 z3="0.895591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.622931"
                                 y3="-0.997983"
                                 z3="-0.781035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.986277"
                                 y3="0.856125"
                                 z3="0.77979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.502488"
                                 y3="-0.176858"
                                 z3="-0.065847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.50999"
                                 y3="-2.807663"
                                 z3="2.011111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.826928"
                                 y3="0.403828"
                                 z3="0.48241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.700124"
                                 y3="0.759232"
                                 z3="0.692569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.886684"
                                 y3="0.345609"
                                 z3="2.260947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.171344"
                                 y3="2.102551"
                                 z3="2.169074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.279759"
                                 y3="1.453438"
                                 z3="2.183334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.173825"
                                 y3="2.446445"
                                 z3="0.780756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.120805"
                                 y3="0.698338"
                                 z3="-2.480032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.538223"
                                 y3="-1.043377"
                                 z3="-2.520729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.755156"
                                 y3="0.137394"
                                 z3="-1.980419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.749726"
                                 y3="-2.089251"
                                 z3="-1.877529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.69795"
                                 y3="-2.443913"
                                 z3="-2.051278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.238913"
                                 y3="1.839307"
                                 z3="1.539158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.033383"
                                 y3="-1.778797"
                                 z3="-1.429497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.661866"
                                 y3="1.513112"
                                 z3="1.335769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.089935"
                                 y3="3.589715"
                                 z3="-1.028872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.67148"
                                 y3="-2.580315"
                                 z3="3.074072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.753247"
                                 y3="-3.598911"
                                 z3="1.88083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.447382"
                                 y3="-3.117471"
                                 z3="1.520205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.696303"
                                 y3="0.315512"
                                 z3="1.578742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.740119"
                                 y3="1.466423"
                                 z3="0.182387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.81794"
                                 y3="0.020664"
                                 z3="0.197639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H20O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2002999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4258010 0.1341904 0.1193025</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= 17020 NPrTT= 87300 LenC2= 14544 LenP2D= 45872.</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= 280 RedAO= T EigKep= 2.55D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 267 267 267 268 MxSgAt= 44 MxSgA2= 44.</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">-1110.30592749372</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21267683966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.093250654053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.54336141574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330684576078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.55086462717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007503211426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.70154009824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150675471077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74852356065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046983462410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74920504625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000681485599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74962042087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000415374619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74964049242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020071551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972059669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080104266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74971643308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004163605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972173491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005301833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972170444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972177457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972178217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972178236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972178242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.74972178237</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">-1110.74972178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.105436198254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.737588125975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.449457518682e+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=785189012.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257662 IEndB=      257662 NGot=   939524096 MDV=   165428965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428965 LenY=   165350124</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=  39340 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523372 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=784944394.</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= 39340 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 7.30D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.42D+02 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.02D+00 9.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 5.61D-04 1.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 7.66D-08 1.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 6.98D-12 1.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.06D-15 3.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 636 with 135 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 233.25 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">336.296 10.398 192.522 8.692 26.026 170.931</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">592.289 35.305 368.916 21.764 103.309 331.400</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">PT5373.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T20:22:53.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.81440 -18.81291 -18.78982 -18.76866 -18.76489 -10.03835 -10.03146 -9.96162 -9.95543 -9.95038 -9.94747 -9.92706 -9.91296 -9.91246 -9.91173 -9.90823 -9.90782 -9.90595 -9.90100 -9.89601 -9.89582 -9.89562 -9.89534 -9.88634 -1.01809 -1.01488 -0.96505 -0.93733 -0.93525 -0.79833 -0.77476 -0.73584 -0.72011 -0.69714 -0.67682 -0.66783 -0.65620 -0.63724 -0.62045 -0.59389 -0.56749 -0.56441 -0.54095 -0.53655 -0.50905 -0.49522 -0.47494 -0.47010 -0.45272 -0.44535 -0.43226 -0.42742 -0.42421 -0.41641 -0.41146 -0.40866 -0.40447 -0.39618 -0.38744 -0.38462 -0.37880 -0.37448 -0.37068 -0.36588 -0.35386 -0.34953 -0.34481 -0.34176 -0.33928 -0.33101 -0.32554 -0.32314 -0.31847 -0.30648 -0.30081 -0.29687 -0.28398 -0.27988 -0.27586 -0.26777 -0.26377 -0.26054 -0.24069 -0.23240 -0.22563 -0.20355 -0.17654</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.06856 -0.05910 -0.04748 -0.02742 -0.00057 0.03154 0.03650 0.04468 0.05401 0.08094 0.08899 0.09362 0.09943 0.10778 0.10898 0.11213 0.12159 0.12909 0.13489 0.13652 0.14385 0.15103 0.15359 0.15802 0.16071 0.16340 0.16700 0.16911 0.17350 0.17504 0.17920 0.18125 0.18979 0.19552 0.20041 0.20296 0.20466 0.21630 0.22139 0.22285 0.23138 0.23406 0.23855 0.24267 0.25629 0.26092 0.26281 0.27064 0.27649 0.28087 0.28327 0.29019 0.29402 0.29563 0.30845 0.31286 0.31713 0.32194 0.33398 0.33954 0.34733 0.34911 0.35294 0.35517 0.36257 0.36678 0.37535 0.37988 0.38695 0.39250 0.39699 0.40119 0.40590 0.41106 0.41624 0.42330 0.42611 0.43860 0.44374 0.44622 0.45437 0.45732 0.45931 0.47261 0.48105 0.49636 0.50613 0.50872 0.51791 0.52321 0.53062 0.54589 0.55246 0.55564 0.56663 0.58333 0.59148 0.59846 0.60235 0.62189 0.63357 0.63827 0.64864 0.66296 0.68458 0.68800 0.70218 0.71960 0.73198 0.74786 0.75402 0.75933 0.78104 0.79088 0.80683 0.81238 0.81767 0.82238 0.84073 0.84345 0.85658 0.87090 0.88253 0.89503 0.89994 0.91385 0.93150 0.95897 0.96273 0.97059 0.98532 0.99025 1.01063 1.02193 1.02470 1.03210 1.04550 1.05603 1.06286 1.06960 1.08077 1.08594 1.09602 1.10699 1.12137 1.13777 1.14505 1.18422 1.19584 1.20312 1.21585 1.21761 1.25178 1.27088 1.30016 1.30430 1.32561 1.33728 1.36786 1.39747 1.44843 1.47912 1.48383 1.52073 1.67846 1.70887 1.73283 1.79035 1.79285 22.28924 22.43691 22.47210 22.50134 22.51138 22.51350 22.57151 22.58867 22.61958 22.63007 22.65635 22.67628 22.70089 22.71612 22.73219 22.74631 22.78715 22.79128 22.84052 41.46888 41.50863 41.55530 41.56183 41.57842</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O C 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="44">-0.274194 -0.414671 -0.243922 -0.228425 -0.265579 0.037488 -0.206135 -0.509510 0.307690 -0.543438 0.126365 -0.754745 0.215513 0.199406 -0.373146 0.119770 0.458525 -0.537359 -0.392130 -0.590707 -0.390042 0.324479 -0.502609 -0.536510 0.267135 0.265233 0.215221 0.213627 0.263554 0.251729 0.252297 0.225649 0.256939 0.238463 0.239117 0.263932 0.239518 0.373229 0.231816 0.246527 0.244681 0.219304 0.220482 0.245430</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O C 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="24">-0.274194 -0.041442 -0.243922 -0.228425 -0.265579 0.037488 0.061000 -0.029056 0.307690 -0.066257 0.126365 -0.025070 0.215513 0.199406 -0.116206 0.119770 0.458525 -0.298896 -0.153013 -0.326775 -0.150524 0.324479 0.220416 0.148707</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">-3.84276735e-02 5.34038153e-01 1.32803665e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.36296478e+02 1.03980545e+01 1.92521672e+02 8.69244135e+00 2.60258825e+01 1.70931192e+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">-14.3332 -4.1466 -0.0003 0.0003 0.0008 3.8110 19.7527 23.8017 34.1104</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">19.6501 23.6104 34.0655 42.4628 72.5280 86.2100 101.7880 112.8747 121.0920 157.4447 166.1934 175.9661 193.1021 199.8825 222.4036 235.2064 257.2238 267.1949 268.3161 287.4272 296.8033 300.8368 346.7022 364.2534 374.9110 379.0102 417.7180 442.2427 452.1120 498.2736 509.8519 531.5245 540.1475 557.2581 577.6072 585.1917 623.8088 641.6534 691.4552 699.9378 709.2782 721.5819 739.3774 751.1636 780.6652 798.2648 812.9885 821.1074 840.0272 873.7533 883.8709 898.7086 902.7475 920.9896 944.3844 948.7357 962.5554 975.7907 1005.6317 1032.8341 1046.9871 1053.3108 1079.6562 1096.3783 1110.0813 1112.5359 1117.0918 1132.1611 1145.1129 1148.3067 1165.3230 1168.9134 1187.1969 1191.7784 1194.6493 1217.2539 1240.8069 1248.1943 1260.8022 1271.8731 1294.3541 1320.2569 1353.8213 1370.8746 1372.6739 1387.2069 1394.0915 1417.4826 1419.2483 1429.5347 1437.5444 1450.5937 1451.1783 1464.1626 1466.8972 1469.9462 1470.8287 1473.9272 1481.8559 1488.1078 1512.6857 1574.0152 1608.6446 1619.5160 1637.6127 1657.7790 2957.8699 2980.0638 2995.0869 3005.6701 3007.3894 3029.6003 3045.3010 3062.8679 3077.7778 3093.1262 3111.8204 3122.2957 3122.9208 3128.9728 3146.1361 3150.6167 3151.6824 3157.5024 3168.5063 3497.2600</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">7.7957 5.4849 4.5789 5.3836 3.9021 4.1967 2.4285 1.4456 4.4249 3.4249 3.9131 4.2830 3.1555 4.5417 1.3371 2.0867 3.3538 1.9196 2.7248 3.8806 2.7410 2.7348 3.6334 4.8139 4.8792 5.8846 3.1358 4.6342 3.9274 4.6680 4.1459 3.4304 4.2202 4.4700 4.0499 4.2079 1.6194 2.4581 3.4529 4.3552 5.7080 4.4154 4.9584 5.0741 2.0937 3.4181 1.9912 1.5322 4.7472 2.6219 2.8551 1.9595 3.6250 2.9119 2.7483 1.6106 2.8470 1.3768 3.8539 2.3345 2.5669 1.9861 4.4264 2.3902 1.2589 1.3610 1.7727 2.2826 1.4851 1.5764 1.5643 3.7763 1.7234 1.3410 1.5148 1.6675 1.6295 1.8661 3.5565 1.5734 1.3184 1.7373 1.4724 1.7429 1.8813 2.9384 1.2058 3.3519 1.1840 7.3397 1.2918 1.1547 1.0544 1.0519 1.0533 1.2554 1.0888 1.0803 1.5601 1.1069 3.4716 7.9974 6.3675 9.4570 6.8842 7.6334 1.0330 1.0601 1.0384 1.0642 1.0297 1.0984 1.1039 1.0852 1.0990 1.0969 1.1048 1.0991 1.0994 1.0890 1.0860 1.1053 1.0919 1.0955 1.0955 1.0637</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0018 0.0018 0.0031 0.0057 0.0121 0.0184 0.0148 0.0109 0.0382 0.0500 0.0637 0.0781 0.0693 0.1069 0.0390 0.0680 0.1307 0.0807 0.1156 0.1889 0.1423 0.1458 0.2573 0.3763 0.4041 0.4980 0.3224 0.5340 0.4730 0.6828 0.6350 0.5710 0.7254 0.8178 0.7961 0.8490 0.3713 0.5963 0.9727 1.2571 1.6919 1.3545 1.5971 1.6869 0.7518 1.2833 0.7754 0.6086 1.9737 1.1793 1.3142 0.9325 1.7406 1.4552 1.4441 0.8541 1.5541 0.7724 2.2963 1.4673 1.6578 1.2983 3.0400 1.6928 0.9140 0.9925 1.3034 1.7239 1.1474 1.2247 1.2516 3.0400 1.4311 1.1222 1.2738 1.4557 1.4781 1.7130 3.3310 1.4996 1.3014 1.7842 1.5901 1.9298 2.0886 3.3316 1.3807 3.9680 1.4051 8.8373 1.5728 1.4316 1.3083 1.3287 1.3353 1.5982 1.3878 1.3828 2.0184 1.4442 4.6804 11.6739 9.7082 14.6141 10.8773 12.3601 5.3250 5.5468 5.4881 5.6642 5.4871 5.9399 6.0319 5.9979 6.1336 6.1829 6.3032 6.3130 6.3170 6.2820 6.3331 6.4642 6.3902 6.4349 6.4802 7.6652</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">1.3832 1.7960 0.7262 1.0323 2.6656 1.6294 2.2876 0.2144 0.8246 1.3281 2.4038 0.6008 0.3898 6.2500 0.3660 2.5892 3.0109 1.8290 1.4232 13.3912 0.8559 4.1069 6.8429 4.0768 1.4961 5.3216 3.1607 7.5499 2.5723 8.2999 14.3265 2.9643 9.7114 8.3123 14.6567 12.6336 67.6156 36.8758 14.3081 12.1521 5.6935 11.9609 13.8481 14.1658 8.0728 16.5079 39.3888 2.8917 2.7709 6.3630 2.4096 36.9094 13.7802 16.7695 9.8073 2.3258 52.4240 1.7457 53.8174 84.1491 243.2655 25.0426 147.2925 87.3373 0.1961 3.2476 9.1879 1.3680 26.2534 28.4240 123.4880 121.7432 18.4302 44.3066 7.8926 12.3598 1.5033 11.3318 147.8217 41.6957 15.9527 1.6321 18.1909 37.1451 5.1194 0.9900 31.5355 21.5196 18.5671 2.1493 5.9321 35.6021 8.5940 8.4056 13.3549 51.7884 15.3394 14.4268 4.5526 22.4739 64.0330 18.7745 34.9106 139.5080 120.1701 144.8846 89.3487 14.5275 24.5009 39.3678 38.3268 18.7172 50.1304 11.6208 10.5935 22.6809 23.0075 29.3076 9.5763 3.0878 6.7221 13.1304 5.2812 14.4400 17.1507 24.8992</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 8 8 8 6 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>
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                        y3="-0.063009"
                        z3="-2.105095"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.964279"
                        y3="-1.433842"
                        z3="-0.03193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51598"
                        y3="0.181375"
                        z3="0.257292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.208852"
                        y3="-1.469171"
                        z3="-1.262899"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.781574"
                        y3="2.36734"
                        z3="-0.705303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.059994"
                        y3="-0.907036"
                        z3="-0.531062"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.153795"
                        y3="-1.732127"
                        z3="-1.276884"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.446401"
                        y3="0.999479"
                        z3="0.977124"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.466086"
                        y3="-1.142249"
                        z3="-0.555753"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.824423"
                        y3="0.764663"
                        z3="0.94131"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.340718"
                        y3="-0.323947"
                        z3="0.168652"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.865685"
                        y3="-2.553216"
                        z3="1.935007"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.65598"
                        y3="0.192021"
                        z3="0.81219"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.845446"
                        y3="0.955801"
                        z3="0.457228"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.131596"
                        y3="0.54418"
                        z3="2.134352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.340385"
                        y3="2.304795"
                        z3="1.952805"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.07879"
                        y3="1.564396"
                        z3="2.122688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.263115"
                        y3="2.5102"
                        z3="0.657224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.111699"
                        y3="0.693211"
                        z3="-2.623116"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.59622"
                        y3="-1.031481"
                        z3="-2.611133"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.790419"
                        y3="0.217609"
                        z3="-2.185993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.885974"
                        y3="-2.114684"
                        z3="-1.831385"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.551112"
                        y3="-2.569415"
                        z3="-1.861835"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.081895"
                        y3="1.846432"
                        z3="1.56576"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.877027"
                        y3="-1.966292"
                        z3="-1.147972"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49695"
                        y3="1.419733"
                        z3="1.503231"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.033735"
                        y3="3.71924"
                        z3="-1.401508"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.071361"
                        y3="-2.272603"
                        z3="2.977411"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.135755"
                        y3="-3.377652"
                        z3="1.878309"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.788795"
                        y3="-2.848858"
                        z3="1.40952"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.466728"
                        y3="0.157834"
                        z3="1.90298"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.627221"
                        y3="1.242667"
                        z3="0.462944"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.643897"
                        y3="-0.240833"
                        z3="0.596156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2002999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16,20H,7,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,24,23,18,21,19,10,15,8,20,17,22,14,11,9,7,16,13,6,2,4,3,5,1/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:44OOO1O1OCCCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9s10;s6;s1s3s6;s11;s9;s2s4s7;s14;s15s17;s14;s17;s19;s5s20s21;s1;s5;s7;s8;s8;s10;s10;s12;s12;s12;s15;s18;s19;s20;s21;s2;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
