<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240072</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.50312"
                        y3="-2.80016"
                        z3="-1.88172"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.87492"
                        y3="0.49328"
                        z3="-0.96869"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.64427"
                        y3="2.7999"
                        z3="1.17934"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.24542"
                        y3="-1.66937"
                        z3="0.26607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02625"
                        y3="-2.62758"
                        z3="1.47053"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.11863"
                        y3="-1.11847"
                        z3="-0.13821"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16374"
                        y3="-0.4907"
                        z3="0.58404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.99629"
                        y3="-2.48807"
                        z3="-0.82345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.76952"
                        y3="-3.87515"
                        z3="1.10251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4272"
                        y3="-2.86223"
                        z3="-0.47745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.65745"
                        y3="-0.06567"
                        z3="0.6309"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.39806"
                        y3="0.45018"
                        z3="-0.44238"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.87365"
                        y3="-1.64027"
                        z3="-1.19361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.76963"
                        y3="-0.30936"
                        z3="1.82906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.91062"
                        y3="0.47999"
                        z3="0.35351"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22351"
                        y3="1.55414"
                        z3="-0.24539"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13519"
                        y3="-1.11835"
                        z3="-1.49885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.60853"
                        y3="0.78804"
                        z3="2.0611"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.63765"
                        y3="-0.06783"
                        z3="-0.72767"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.82661"
                        y3="1.70165"
                        z3="1.02798"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.85116"
                        y3="-4.15509"
                        z3="-1.16125"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.48362"
                        y3="1.59703"
                        z3="1.17701"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.48204"
                        y3="2.55229"
                        z3="-1.3361"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.53847"
                        y3="2.75439"
                        z3="1.32019"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.21691"
                        y3="3.06854"
                        z3="-1.95896"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.46728"
                        y3="3.51402"
                        z3="2.41145"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.11454"
                        y3="3.39718"
                        z3="-3.24492"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.50585"
                        y3="-2.07542"
                        z3="2.27238"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.00529"
                        y3="-2.92709"
                        z3="1.89614"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.92914"
                        y3="-4.51289"
                        z3="1.97941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.26412"
                        y3="-4.48258"
                        z3="0.34206"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.76037"
                        y3="-3.61867"
                        z3="0.70236"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.57075"
                        y3="-2.94037"
                        z3="0.61874"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08473"
                        y3="-2.02386"
                        z3="-0.79908"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.08294"
                        y3="0.34612"
                        z3="1.46442"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.90881"
                        y3="0.31803"
                        z3="-1.41287"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.48522"
                        y3="-2.46215"
                        z3="-1.80674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.60124"
                        y3="-1.01208"
                        z3="2.64451"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.70608"
                        y3="-1.52807"
                        z3="-2.32617"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.07431"
                        y3="0.9219"
                        z3="3.03247"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.32553"
                        y3="-5.02329"
                        z3="-0.74675"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.92686"
                        y3="-4.33051"
                        z3="-1.0537"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.62058"
                        y3="-4.12595"
                        z3="-2.2374"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.43019"
                        y3="1.96832"
                        z3="0.71213"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.79071"
                        y3="1.19857"
                        z3="2.16839"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.05941"
                        y3="3.42113"
                        z3="-0.93434"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.1502"
                        y3="2.09426"
                        z3="-2.09833"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.91395"
                        y3="2.94467"
                        z3="0.44437"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.37707"
                        y3="3.17406"
                        z3="-1.26858"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.31506"
                        y3="0.08174"
                        z3="-1.75092"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.00844"
                        y3="2.86322"
                        z3="2.09576"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.8002"
                        y3="4.35848"
                        z3="2.49954"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.06559"
                        y3="3.35804"
                        z3="3.29607"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.20719"
                        y3="3.78659"
                        z3="-3.68329"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.91862"
                        y3="3.30443"
                        z3="-3.95931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
               </bondArray>
               <formula concise="C24H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.25499999999977</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/C24H28O3/c1-5-9-17-15-19(11-13-21(17)25)24(8-4,23(27)7-3)20-12-14-22(26)18(16-20)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,9,24,25,10,5,22,23,13,14,17,18,11,12,15,16,6,7,19,20,8,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:55O1OOCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s4;s5;s8;s6;s7;s6;s7;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s15;s16;s22;s23;s24;s25;s5;s5;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s25;s2;s3;s26;s26;s27;s27;/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-4461.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=000240072.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">000240072</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 12 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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 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="55">0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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="56">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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 19 50 20 51 5 6 7 8 9 28 29 11 13 12 14 10 30 31 32 21 33 34 15 35 16 36 17 37 18 38 19 22 20 23 19 39 20 40 41 42 43 24 44 45 25 46 47 26 48 27 49 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2085 1.3798 0.9874 1.3775 0.9882 1.5546 1.5256 1.5276 1.556 1.5248 1.1095 1.1088 1.4108 1.3986 1.412 1.3964 1.519 1.096 1.0967 1.0989 1.5228 1.1083 1.1129 1.3947 1.0929 1.3925 1.0948 1.3989 1.0965 1.4007 1.0896 1.4134 1.5014 1.4167 1.5009 1.3967 1.0855 1.3963 1.0856 1.0963 1.0952 1.101 1.5011 1.118 1.1117 1.5017 1.1179 1.1123 1.3315 1.0924 1.3312 1.0923 1.0798 1.0793 1.0803 1.0796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">19 20 5 5 5 6 6 7 4 4 4 9 9 28 4 4 11 4 4 12 1 1 4 5 5 5 30 30 31 8 8 8 21 21 33 6 6 15 7 7 16 6 6 17 7 7 18 11 11 19 12 12 20 13 13 19 14 14 20 2 2 15 3 3 16 10 10 10 41 41 42 15 15 15 24 24 44 16 16 16 25 25 46 22 22 26 23 23 27 24 24 52 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">50 51 6 7 8 7 8 8 9 28 29 28 29 29 11 13 13 12 14 14 4 10 10 30 31 32 31 32 32 21 33 34 33 34 34 15 35 35 16 36 36 17 37 37 18 38 38 19 22 22 20 23 23 19 39 39 20 40 40 15 17 17 16 18 18 41 42 43 42 43 43 24 44 45 44 45 45 25 46 47 46 47 47 26 48 48 27 49 49 52 53 53 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">111.6301 111.8227 107.567 113.5179 106.6318 108.3012 115.8426 105.1664 113.008 108.7109 109.8409 109.3489 109.4177 106.2894 117.8072 123.2225 118.9214 117.5539 123.1338 119.3123 123.5112 121.3508 115.1317 111.0379 112.3348 111.56 107.435 107.2075 106.996 111.6616 111.3881 107.7687 110.3783 110.2 105.2135 121.7848 119.7485 118.4652 121.5901 119.3263 119.078 120.8144 120.6872 118.4959 120.6178 121.0947 118.2872 117.5616 121.6623 120.7719 117.5209 121.7725 120.7048 118.9832 119.9836 121.033 118.9217 120.1211 120.9566 115.9298 122.1418 121.9274 115.7511 122.2127 122.0358 111.6601 111.4293 110.9865 107.8755 106.8649 107.8143 112.6839 110.0069 109.1397 108.4631 111.4205 104.8301 112.6392 110.1613 109.1235 108.4814 111.3098 104.8372 123.4836 114.6951 121.8128 123.389 114.76 121.8427 123.0979 124.0319 112.8699 123.0624 124.1075 112.8301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">50 50 51 51 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 1 1 1 4 4 4 8 8 8 33 33 33 34 34 34 6 6 35 35 7 7 36 36 6 6 37 37 7 7 38 38 11 11 22 22 11 11 11 19 19 19 12 12 23 23 12 12 12 20 20 20 13 13 39 39 14 14 40 40 15 15 44 44 45 45 16 16 46 46 47 47 22 22 48 48 23 23 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">19 19 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 20 20 20 20 23 23 23 23 23 23 19 19 19 19 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">15 17 16 18 9 28 29 9 28 29 9 28 29 11 13 11 13 11 13 12 14 12 14 12 14 1 10 1 10 1 10 30 31 32 30 31 32 30 31 32 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 21 33 34 21 33 34 41 42 43 41 42 43 41 42 43 19 22 19 22 20 23 20 23 19 39 19 39 20 40 20 40 2 17 2 17 24 44 45 24 44 45 3 18 3 18 25 46 47 25 46 47 2 15 2 15 3 16 3 16 26 48 26 48 26 48 27 49 27 49 27 49 52 53 52 53 54 55 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-178.3713 1.9807 -178.0291 2.1925 -66.2735 55.3181 171.2333 173.9259 -64.4825 51.4327 58.5992 -179.8092 -63.894 -79.2667 98.1605 43.7963 -138.7764 161.5954 -20.9773 178.6512 -1.2971 59.2691 -120.6792 -65.1571 114.8947 -112.3437 68.5616 7.3049 -171.7897 126.8285 -52.2662 178.4001 -61.2633 58.8768 57.1689 177.5054 -62.3545 -58.8707 61.4658 -178.3941 178.5522 -1.9053 1.011 -179.4465 -178.3076 2.2774 -0.9075 179.6775 179.8235 -1.0475 -0.2262 178.9029 -179.6709 0.5471 0.3817 -179.4003 29.4842 153.3979 -91.6756 -151.3997 -27.4859 87.4405 69.2007 -170.0909 -49.9216 -55.28 65.4284 -174.4023 -171.0625 -50.3541 69.8152 -0.5125 -179.7698 179.9393 0.682 -0.1037 -179.6233 -179.2348 1.2455 0.3276 -179.4874 179.7551 -0.0599 -0.2012 -179.9162 179.5868 -0.1282 -179.7415 -0.0928 -0.4773 179.1715 -51.8136 -172.9769 72.5229 128.9527 7.7894 -106.7108 -179.4877 0.2911 0.0373 179.8161 -51.5207 -172.7866 72.6292 128.9747 7.7088 -106.8754 179.8113 0.1843 -0.3757 179.9973 179.6223 -0.1423 -0.6652 179.5703 146.3775 -34.6653 -91.5836 87.3736 23.3046 -157.7382 146.2937 -34.7394 -91.4883 87.4787 23.3583 -157.6747 178.6159 -1.1891 -0.2692 179.9258 178.7499 -1.3445 -0.1458 179.7597</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">296</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 23871 NPrTT= 120946 LenC2= 20907 LenP2D= 63998.</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= 326 RedAO= T EigKep= 2.87D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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 20 out of a maximum of 296</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="159">0.00096 0.00125 0.00289 0.00351 0.00416 0.00493 0.00533 0.00686 0.00732 0.00754 0.00857 0.01496 0.01519 0.01628 0.01670 0.01683 0.01779 0.01943 0.01970 0.01973 0.02006 0.02019 0.02052 0.02059 0.02084 0.02101 0.02109 0.02112 0.02130 0.02143 0.02183 0.02190 0.02330 0.02970 0.02997 0.03002 0.03003 0.03409 0.03743 0.04062 0.04659 0.04713 0.04832 0.05217 0.05491 0.05606 0.05637 0.05673 0.06254 0.06377 0.06414 0.06605 0.08572 0.08781 0.09576 0.10269 0.10366 0.12472 0.13127 0.13511 0.13535 0.14941 0.15572 0.15869 0.15921 0.15958 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16007 0.16013 0.16029 0.16063 0.16108 0.16150 0.16229 0.17684 0.20200 0.21706 0.21902 0.21924 0.21997 0.22075 0.22261 0.22382 0.23553 0.23787 0.24205 0.24287 0.24515 0.24623 0.24780 0.25006 0.25018 0.25129 0.25735 0.26153 0.27493 0.28860 0.29665 0.30094 0.30326 0.31074 0.31236 0.31763 0.31815 0.31888 0.32220 0.32291 0.32304 0.32354 0.32424 0.32723 0.32774 0.32805 0.33401 0.33645 0.33851 0.33967 0.34091 0.34136 0.34194 0.34283 0.34327 0.34472 0.34541 0.34556 0.35063 0.35251 0.35336 0.35857 0.35979 0.36064 0.36083 0.40758 0.40856 0.41263 0.41433 0.43625 0.44269 0.44974 0.45417 0.45594 0.45934 0.46389 0.47384 0.48253 0.49380 0.49844 0.49986 0.56825 0.59188 0.59909 0.90652</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.22909377D-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">0.00138575 0.00000080</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000068 0.000012 0.005644 0.001386</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">-1.329850e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">8 19 50 20 51 5 6 7 8 9 28 29 11 13 12 14 10 30 31 32 21 33 34 15 35 16 36 17 37 18 38 19 22 20 23 19 39 20 40 41 42 43 24 44 45 25 46 47 26 48 27 49 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.261 1.4127 0.9892 1.4111 0.9892 1.5856 1.5545 1.5496 1.5651 1.5408 1.1073 1.109 1.4229 1.415 1.422 1.4134 1.5337 1.1056 1.1033 1.1035 1.5386 1.1072 1.1094 1.4098 1.0965 1.4092 1.0971 1.4135 1.0907 1.4138 1.0936 1.4211 1.5273 1.4233 1.5267 1.4098 1.0985 1.4103 1.0983 1.1045 1.1047 1.1029 1.5146 1.1083 1.1086 1.5146 1.1083 1.1086 1.3568 1.1015 1.3565 1.1014 1.0959 1.0976 1.0957 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">19 20 5 5 5 6 6 7 4 4 4 9 9 28 4 4 11 4 4 12 1 1 4 5 5 5 30 30 31 8 8 8 21 21 33 6 6 15 7 7 16 6 6 17 7 7 18 11 11 19 12 12 20 13 13 19 14 14 20 2 2 15 3 3 16 10 10 10 41 41 42 15 15 15 24 24 44 16 16 16 25 25 46 22 22 26 23 23 27 24 24 52 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">50 51 6 7 8 7 8 8 9 28 29 28 29 29 11 13 13 12 14 14 4 10 10 30 31 32 31 32 32 21 33 34 33 34 34 15 35 35 16 36 36 17 37 37 18 38 38 19 22 22 20 23 23 19 39 39 20 40 40 15 17 17 16 18 18 41 42 43 42 43 43 24 44 45 44 45 45 25 46 47 46 47 47 26 48 48 27 49 49 52 53 53 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">110.4684 110.7201 108.3192 111.5463 103.6696 108.2984 115.9294 109.0643 115.1078 106.9323 109.1722 109.0 109.5239 106.7597 116.8334 125.4249 117.7385 118.2891 123.9134 117.7947 122.5214 119.8379 117.4669 109.8078 111.944 111.0749 108.215 108.0987 107.5685 113.2558 109.2719 107.3206 111.7374 110.4452 104.3445 123.0772 119.3807 117.534 122.9715 118.9584 118.0657 120.4559 119.9542 119.5766 120.7499 120.9196 118.3304 117.572 122.5412 119.8842 117.5495 122.6472 119.8007 120.4364 119.4254 120.1353 120.0316 119.8046 120.1637 116.7819 122.501 120.7171 116.6169 122.4823 120.9007 111.1884 110.4584 110.8021 108.4196 107.1158 108.7463 114.5137 107.8595 109.4851 109.5869 109.5921 105.3964 114.4631 107.8731 109.3934 109.7014 109.6719 105.328 125.1396 115.6678 119.1774 125.1094 115.704 119.1737 121.6724 121.5207 116.8065 121.6149 121.6181 116.767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">50 50 51 51 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 1 1 1 4 4 4 8 8 8 33 33 33 34 34 34 6 6 35 35 7 7 36 36 6 6 37 37 7 7 38 38 11 11 22 22 11 11 11 19 19 19 12 12 23 23 12 12 12 20 20 20 13 13 39 39 14 14 40 40 15 15 44 44 45 45 16 16 46 46 47 47 22 22 48 48 23 23 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">19 19 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 20 20 20 20 23 23 23 23 23 23 19 19 19 19 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">15 17 16 18 9 28 29 9 28 29 9 28 29 11 13 11 13 11 13 12 14 12 14 12 14 1 10 1 10 1 10 30 31 32 30 31 32 30 31 32 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 21 33 34 21 33 34 41 42 43 41 42 43 41 42 43 19 22 19 22 20 23 20 23 19 39 19 39 20 40 20 40 2 17 2 17 24 44 45 24 44 45 3 18 3 18 25 46 47 25 46 47 2 15 2 15 3 16 3 16 26 48 26 48 26 48 27 49 27 49 27 49 52 53 52 53 54 55 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-178.4106 1.6406 -178.0793 1.8066 -56.4379 64.7934 179.9426 -175.5358 -54.3045 60.8447 67.2425 -171.5262 -56.377 -69.2276 110.1026 51.9003 -128.7696 174.81 -5.8599 176.167 -4.4617 57.0568 -123.572 -69.9248 109.4464 -86.7415 88.4538 31.809 -152.9958 154.3154 -30.4893 -179.1135 -58.8947 61.371 60.7861 -178.9951 -58.7295 -55.6804 64.5384 -175.1959 179.3684 -1.6961 -0.0149 178.9206 -179.7513 -1.082 -0.4267 178.2426 179.1224 -1.6537 -0.2878 178.9362 -179.2741 0.8923 0.1 -179.7335 14.6697 139.9302 -107.4902 -160.6601 -35.3996 77.1799 62.6075 -176.9743 -56.3997 -61.3159 59.1023 179.6769 -176.992 -56.5738 64.0008 0.1925 -179.2192 -178.7615 1.8269 0.0653 -179.3416 -179.1651 1.428 0.6903 -179.9355 -177.984 1.3902 0.3028 -179.7766 -179.8594 0.0611 -179.8811 0.0686 -0.4532 179.4966 -24.8385 -147.1169 98.6851 155.763 33.4846 -80.7133 -179.7615 0.3507 -0.337 179.7752 -23.3247 -145.7267 100.1956 157.2812 34.8793 -79.1984 179.4407 -0.506 0.0709 -179.8758 179.5826 -0.5363 -0.3377 179.5434 126.9443 -54.4882 -111.7213 66.8461 3.4781 -177.9545 126.2932 -55.0318 -112.3039 66.371 2.9225 -178.4026 177.811 -1.9338 -0.7102 179.545 178.0768 -1.8652 -0.5558</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.503118"
                                 y3="-2.800155"
                                 z3="-1.881723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.874916"
                                 y3="0.49328"
                                 z3="-0.96869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.644269"
                                 y3="2.799897"
                                 z3="1.179341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.245418"
                                 y3="-1.669374"
                                 z3="0.266068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.026253"
                                 y3="-2.627582"
                                 z3="1.470531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.118627"
                                 y3="-1.118472"
                                 z3="-0.138207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.163736"
                                 y3="-0.490699"
                                 z3="0.584044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.996286"
                                 y3="-2.488069"
                                 z3="-0.823453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.769522"
                                 y3="-3.875145"
                                 z3="1.102508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4272"
                                 y3="-2.862225"
                                 z3="-0.477452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.657453"
                                 y3="-0.065666"
                                 z3="0.630896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.398055"
                                 y3="0.450179"
                                 z3="-0.442375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.873654"
                                 y3="-1.64027"
                                 z3="-1.193613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.769632"
                                 y3="-0.309355"
                                 z3="1.829058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.910619"
                                 y3="0.479992"
                                 z3="0.353508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.223513"
                                 y3="1.554143"
                                 z3="-0.245392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.135189"
                                 y3="-1.118349"
                                 z3="-1.498846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.608534"
                                 y3="0.788042"
                                 z3="2.061098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.637649"
                                 y3="-0.067827"
                                 z3="-0.727669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.826613"
                                 y3="1.701648"
                                 z3="1.02798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.851162"
                                 y3="-4.15509"
                                 z3="-1.16125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.483619"
                                 y3="1.59703"
                                 z3="1.177006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.482036"
                                 y3="2.552288"
                                 z3="-1.336101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.538473"
                                 y3="2.754394"
                                 z3="1.320189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.216905"
                                 y3="3.068543"
                                 z3="-1.958956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.46728"
                                 y3="3.51402"
                                 z3="2.411446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.11454"
                                 y3="3.397175"
                                 z3="-3.244917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.50585"
                                 y3="-2.075417"
                                 z3="2.272381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.005294"
                                 y3="-2.927092"
                                 z3="1.896144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.929138"
                                 y3="-4.512889"
                                 z3="1.979406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.264116"
                                 y3="-4.482575"
                                 z3="0.342057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.760369"
                                 y3="-3.618665"
                                 z3="0.702359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.570754"
                                 y3="-2.940366"
                                 z3="0.618737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.084729"
                                 y3="-2.023859"
                                 z3="-0.799082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.082941"
                                 y3="0.346115"
                                 z3="1.464423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.908808"
                                 y3="0.318029"
                                 z3="-1.412865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.485222"
                                 y3="-2.462146"
                                 z3="-1.80674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.601239"
                                 y3="-1.012078"
                                 z3="2.644514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.706077"
                                 y3="-1.528071"
                                 z3="-2.326171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.074309"
                                 y3="0.921901"
                                 z3="3.03247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.325529"
                                 y3="-5.023288"
                                 z3="-0.746746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.926858"
                                 y3="-4.330511"
                                 z3="-1.053704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.620579"
                                 y3="-4.125951"
                                 z3="-2.237395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.430187"
                                 y3="1.968318"
                                 z3="0.712134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.790709"
                                 y3="1.198569"
                                 z3="2.168389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.059407"
                                 y3="3.421133"
                                 z3="-0.934344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.150199"
                                 y3="2.094262"
                                 z3="-2.098333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.913949"
                                 y3="2.944668"
                                 z3="0.444368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.377073"
                                 y3="3.174063"
                                 z3="-1.268575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.315064"
                                 y3="0.081739"
                                 z3="-1.750915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.00844"
                                 y3="2.863215"
                                 z3="2.095757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.800198"
                                 y3="4.358481"
                                 z3="2.499536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.065586"
                                 y3="3.358044"
                                 z3="3.296071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.207192"
                                 y3="3.786588"
                                 z3="-3.683294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.918624"
                                 y3="3.30443"
                                 z3="-3.959312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                        </bondArray>
                        <formula concise="C24H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.25499999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28O3/c1-5-9-17-15-19(11-13-21(17)25)24(8-4,23(27)7-3)20-12-14-22(26)18(16-20)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,9,24,25,10,5,22,23,13,14,17,18,11,12,15,16,6,7,19,20,8,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:55O1OOCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s4;s5;s8;s6;s7;s6;s7;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s15;s16;s22;s23;s24;s25;s5;s5;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s25;s2;s3;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1894088 0.1734284 0.1229997</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-9.95286 -9.91965 -9.90891 -9.90698 -9.90663 -9.90343 -9.90089 -9.89794 -9.89753 -9.89703 -9.89685 -9.89579 -9.89436 -9.89330 -9.89201 -9.88775 -9.88759 -9.88312 -9.87867 -9.87820 -9.87812 -9.87596 -0.98512 -0.98361 -0.97433 -0.79796 -0.77756 -0.75042 -0.72622 -0.71945 -0.70166 -0.68467 -0.68077 -0.67342 -0.66356 -0.62658 -0.61376 -0.60504 -0.58234 -0.57521 -0.55931 -0.54975 -0.52433 -0.51844 -0.49884 -0.49580 -0.49282 -0.48370 -0.46270 -0.44815 -0.43838 -0.43329 -0.42021 -0.41341 -0.40888 -0.40294 -0.39426 -0.38912 -0.38738 -0.38428 -0.38195 -0.37795 -0.37546 -0.37028 -0.35712 -0.35360 -0.34816 -0.34742 -0.34432 -0.33587 -0.33453 -0.32891 -0.31914 -0.31869 -0.31567 -0.31185 -0.30672 -0.30572 -0.29686 -0.29488 -0.29348 -0.29207 -0.28938 -0.28337 -0.27704 -0.27262 -0.23133 -0.22281 -0.21586 -0.20742 -0.20274 -0.18757 -0.17936</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.05618 -0.04065 -0.02771 -0.02393 -0.01460 -0.00959 -0.00477 0.02837 0.03790 0.06978 0.08431 0.09293 0.09388 0.10267 0.10420 0.10718 0.11244 0.11869 0.12112 0.12642 0.12952 0.13661 0.13858 0.14317 0.14524 0.15231 0.15622 0.16034 0.16201 0.16580 0.17141 0.17308 0.17797 0.17877 0.18057 0.18433 0.18728 0.19118 0.19565 0.19957 0.20154 0.20222 0.20425 0.20782 0.21580 0.22129 0.22658 0.23431 0.23620 0.24105 0.24582 0.25064 0.25324 0.25431 0.25856 0.26088 0.27530 0.27914 0.28079 0.28548 0.28782 0.29569 0.29999 0.30721 0.31062 0.31383 0.31789 0.32220 0.32770 0.33169 0.33251 0.34094 0.34658 0.35121 0.35670 0.36267 0.36460 0.36684 0.37522 0.37808 0.38135 0.38658 0.38958 0.39815 0.40282 0.40814 0.40868 0.41244 0.41644 0.41816 0.42342 0.42544 0.42892 0.44022 0.44986 0.45211 0.45537 0.46508 0.47119 0.47394 0.47908 0.48161 0.49765 0.50400 0.50797 0.51101 0.52011 0.52773 0.53439 0.53856 0.54318 0.55249 0.56069 0.57146 0.58640 0.58857 0.60270 0.61097 0.61808 0.62270 0.63144 0.63602 0.64157 0.64499 0.65217 0.66150 0.67297 0.68009 0.68156 0.69786 0.70410 0.71021 0.72526 0.73713 0.73756 0.74467 0.77452 0.77729 0.78768 0.81105 0.82784 0.85177 0.85940 0.86560 0.86624 0.87541 0.88778 0.90153 0.90263 0.91923 0.92146 0.94329 0.95210 0.97037 0.98490 0.98559 0.99816 1.00677 1.01325 1.01732 1.03478 1.04016 1.04759 1.06299 1.06507 1.07341 1.09069 1.09732 1.10283 1.11382 1.11963 1.12976 1.14143 1.14881 1.16409 1.17688 1.17961 1.18905 1.20441 1.21136 1.21783 1.22440 1.23773 1.25431 1.26417 1.29374 1.30003 1.31862 1.35547 1.37346 1.38555 1.40458 1.43146 1.43615 1.47918 1.49680 1.52786 1.54537 1.73755 1.74792 1.78158 22.31831 22.39390 22.44270 22.45015 22.51580 22.57409 22.57977 22.59764 22.61088 22.61533 22.62864 22.66230 22.66482 22.68341 22.68935 22.70498 22.72139 22.72650 22.74470 22.74920 22.76491 22.80664 22.82568 22.84542 41.52386 41.53201 41.58084</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 y3="-2.646936"
                                 z3="-0.652931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.76389"
                                 y3="-0.02619"
                                 z3="0.623817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.407142"
                                 y3="0.550656"
                                 z3="-0.492103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.846258"
                                 y3="-1.406961"
                                 z3="-1.373096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.801108"
                                 y3="-0.161776"
                                 z3="1.795048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.010492"
                                 y3="0.562627"
                                 z3="0.329235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.261818"
                                 y3="1.661417"
                                 z3="-0.344856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.093487"
                                 y3="-0.827393"
                                 z3="-1.699264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.66211"
                                 y3="0.944315"
                                 z3="1.979292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.672707"
                                 y3="0.142582"
                                 z3="-0.855863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.893744"
                                 y3="1.843015"
                                 z3="0.917436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.018294"
                                 y3="-3.931478"
                                 z3="-1.285136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.660693"
                                 y3="1.606308"
                                 z3="1.235139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.534579"
                                 y3="2.646759"
                                 z3="-1.478669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.688018"
                                 y3="2.382644"
                                 z3="2.098324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.456474"
                                 y3="2.694067"
                                 z3="-2.541481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.77706"
                                 y3="2.52019"
                                 z3="3.44516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.664989"
                                 y3="2.532234"
                                 z3="-3.872007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.38678"
                                 y3="-1.764037"
                                 z3="2.356803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.943937"
                                 y3="-2.858931"
                                 z3="1.915682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.127569"
                                 y3="-4.161225"
                                 z3="2.349055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.734711"
                                 y3="-4.306495"
                                 z3="0.609274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.037995"
                                 y3="-3.213783"
                                 z3="1.135953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.783083"
                                 y3="-2.529054"
                                 z3="0.397958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.858616"
                                 y3="-1.751732"
                                 z3="-1.169009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.243739"
                                 y3="0.313437"
                                 z3="1.527429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.904706"
                                 y3="0.410347"
                                 z3="-1.457205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.426634"
                                 y3="-2.179854"
                                 z3="-2.018148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.643162"
                                 y3="-0.84227"
                                 z3="2.63638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.614735"
                                 y3="-1.146602"
                                 z3="-2.612031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.150321"
                                 y3="1.100226"
                                 z3="2.950691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.666186"
                                 y3="-4.829185"
                                 z3="-0.746472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.122732"
                                 y3="-3.921111"
                                 z3="-1.26169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.686924"
                                 y3="-4.030528"
                                 z3="-2.332363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.228652"
                                 y3="2.307966"
                                 z3="0.592171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.419392"
                                 y3="1.116586"
                                 z3="1.878252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.66289"
                                 y3="3.65276"
                                 z3="-1.031567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.51038"
                                 y3="2.407726"
                                 z3="-1.947316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.867029"
                                 y3="2.882712"
                                 z3="1.560584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.436769"
                                 y3="2.898073"
                                 z3="-2.178774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.285888"
                                 y3="0.401724"
                                 z3="-1.988154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.115781"
                                 y3="3.017927"
                                 z3="1.958337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.059468"
                                 y3="3.125629"
                                 z3="4.010437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.574899"
                                 y3="2.032874"
                                 z3="4.02025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.845416"
                                 y3="2.608393"
                                 z3="-4.595302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.662983"
                                 y3="2.319582"
                                 z3="-4.276375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.25499999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28O3/c1-5-9-17-15-19(11-13-21(17)25)24(8-4,23(27)7-3)20-12-14-22(26)18(16-20)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,9,24,25,10,5,22,23,13,14,17,18,11,12,15,16,6,7,19,20,8,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:55O1OOCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s4;s5;s8;s6;s7;s6;s7;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s15;s16;s22;s23;s24;s25;s5;s5;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s25;s2;s3;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1893709 0.1539665 0.1246054</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= 313 314 314 315 315 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 23871 NPrTT= 120946 LenC2= 20810 LenP2D= 63374.</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= 326 RedAO= T EigKep= 2.94D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 313 314 315 315 315 MxSgAt= 55 MxSgA2= 55.</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">-1154.85346059478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.00238504002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148924445240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.32070281059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318317770567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.42520339902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.895499411566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.30738056872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.882177169699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41173543113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104354862404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41272070918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000985278051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41291460658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193897399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41295919219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044585609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41312855743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169365244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41313903358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010476154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41313411589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004917698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41314029524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006179358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41314046937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41314047182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41314047213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41314047212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.41314047212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1155.41314047</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">1.150857548052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.718422889065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.898677616663e+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">IVT=      341400 IEndB=      341400 NGot=   939524096 MDV=   939305939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305939 LenY=   939199222</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">Fock matrices will be formed incrementally for  20 cycles.</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">-5.70867967e-01 -3.09489512e-01 9.64331128e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021926574 -0.022647770 -0.066455481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023180305 0.009425686 -0.005875633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015681942 0.019836209 0.005414720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299232 0.000556097 0.001670160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004323277 0.000108494 0.009501493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006269914 -0.000776941 -0.000265476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003400186 -0.004668016 -0.001633253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020875061 0.022124080 0.059380526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005626863 -0.004529137 0.000272130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011200572 0.000168738 0.005498896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003227415 -0.000903090 0.002082598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003069010 -0.003841061 -0.001590898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003036857 -0.014330675 -0.012874589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119276 -0.003776787 0.008140707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004563850 -0.004113222 -0.003312158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005140143 0.000351338 0.005552771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001778566 0.001090906 0.002187754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001779990 -0.002212806 0.000602999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004608202 0.000201349 0.003568257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003746645 -0.003443233 -0.005444137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003392566 -0.004879251 -0.008119656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017939947 0.001282617 0.000382899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015625732 0.009407880 0.000421772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002469126 -0.011652298 -0.008829479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004441390 -0.006556701 0.012513321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007594982 0.017091944 0.015121903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010058829 0.007271535 -0.020937697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000884767 0.000463357 -0.001625795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001541118 -0.000697467 0.000276828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038592 -0.003174281 0.005226936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003363675 -0.003174416 -0.003696879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002581718 0.001655198 -0.001232765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000796070 0.002440791 -0.002904208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468056 -0.001462799 0.000359834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001539797 0.001395795 0.001173553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000848836 0.000041422 -0.001397537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488558 0.005177635 0.003925502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001077431 -0.002243299 0.001576842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004931025 -0.002815313 -0.006066953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003816417 0.001738309 0.007144668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003016185 -0.004458796 0.002846880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005965241 -0.000906573 0.001481466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609823 0.000926321 -0.001682868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006094381 -0.004391784 0.000404390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949115 0.003815579 0.000028990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003485080 -0.006794401 0.000665212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003425965 0.002398967 -0.001073921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003586413 0.003820035 -0.003034577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005453439 0.002445593 0.001070024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217634 -0.000175391 -0.000435520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124627 0.000195062 -0.000033987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008515519 0.009306020 -0.003177111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009222990 -0.006904853 0.008425418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011587926 0.004671373 -0.000824997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012768872 -0.003877968 -0.004393873</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066455481</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009852808</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">-1155.43392968224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395184220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022159965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395169897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395193276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395195636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395196061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395196098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395196105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43395196099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</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">-1155.43395196</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">1.149465268343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.641212027733e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.860846776707e+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">IVT=      341400 IEndB=      341400 NGot=   939524096 MDV=   939305939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305939 LenY=   939199222</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">Fock matrices will be formed incrementally for  20 cycles.</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="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">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 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 V V V V V V V V V V V 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="326">-18.798534 -18.789762 -18.754505 -9.987071 -9.969225 -9.958865 -9.932797 -9.916987 -9.913551 -9.912972 -9.909088 -9.907647 -9.906132 -9.905196 -9.904724 -9.902286 -9.901674 -9.901095 -9.901048 -9.900775 -9.895642 -9.893509 -9.891868 -9.890240 -9.887938 -9.880586 -9.875465 -0.974924 -0.965609 -0.951722 -0.791869 -0.774266 -0.744907 -0.722584 -0.716245 -0.697455 -0.680101 -0.677222 -0.671940 -0.663362 -0.625513 -0.614805 -0.606988 -0.580066 -0.570708 -0.556725 -0.546085 -0.525565 -0.517604 -0.494907 -0.494481 -0.492074 -0.482329 -0.461728 -0.443633 -0.433387 -0.426778 -0.420544 -0.410419 -0.408696 -0.400735 -0.394366 -0.386587 -0.383918 -0.382574 -0.378702 -0.377111 -0.374008 -0.370043 -0.357066 -0.353622 -0.347779 -0.346876 -0.341525 -0.331633 -0.327615 -0.324436 -0.319205 -0.315545 -0.315053 -0.312380 -0.307170 -0.302000 -0.299988 -0.296534 -0.295027 -0.292375 -0.289659 -0.285405 -0.280077 -0.273794 -0.230364 -0.224797 -0.221147 -0.212360 -0.203748 -0.194103 -0.181089 -0.063760 -0.041995 -0.034445 -0.029646 -0.022895 -0.020073 -0.014519 0.026038 0.034695 0.069357 0.082474 0.091152 0.095195 0.099581 0.105163 0.112356 0.113371 0.116018 0.120140 0.120295 0.128280 0.131705 0.134858 0.137844 0.140126 0.144441 0.146956 0.157257 0.160283 0.162730 0.167142 0.170185 0.171491 0.173393 0.177345 0.179966 0.180972 0.184937 0.186799 0.188381 0.192096 0.195497 0.196331 0.199175 0.205519 0.209615 0.215228 0.225480 0.229404 0.234207 0.245019 0.245944 0.252417 0.253527 0.255795 0.261363 0.267196 0.271506 0.272028 0.281086 0.287684 0.293410 0.296436 0.299968 0.302322 0.306035 0.310305 0.315411 0.317731 0.321627 0.326389 0.332797 0.336452 0.339673 0.340872 0.348583 0.353793 0.357517 0.364282 0.368789 0.372169 0.373821 0.378259 0.384995 0.389741 0.392807 0.395339 0.402169 0.404497 0.412550 0.417805 0.419818 0.422619 0.435937 0.441761 0.447918 0.453995 0.458414 0.466161 0.468280 0.472241 0.474554 0.477904 0.488770 0.499337 0.500310 0.504379 0.514111 0.517303 0.526353 0.538328 0.544524 0.557324 0.562706 0.567814 0.582173 0.586133 0.588458 0.595125 0.603782 0.609152 0.625001 0.630001 0.632818 0.638463 0.644498 0.653185 0.655766 0.679951 0.691972 0.696590 0.707486 0.711753 0.727891 0.736150 0.744524 0.755010 0.772504 0.777258 0.815474 0.825272 0.829975 0.846984 0.856392 0.865685 0.869884 0.897378 0.900940 0.909304 0.913097 0.927037 0.928542 0.954516 0.960769 0.962220 0.971989 0.981691 0.992953 1.007824 1.015107 1.021059 1.034300 1.040076 1.048718 1.054024 1.072164 1.077186 1.088545 1.097068 1.103742 1.114303 1.123631 1.126063 1.139644 1.150468 1.152195 1.174742 1.195716 1.198861 1.206744 1.210248 1.214732 1.231766 1.237706 1.256344 1.291887 1.300044 1.306835 1.327909 1.363961 1.369563 1.412003 1.416035 1.419821 1.488473 1.500329 1.522700 1.541727 1.730934 1.734997 1.778625 22.310934 22.386193 22.442988 22.445812 22.507184 22.568443 22.573665 22.590339 22.605323 22.616733 22.629476 22.651921 22.658184 22.673846 22.687418 22.690499 22.697377 22.715668 22.730693 22.737143 22.749731 22.784592 22.809770 22.822748 41.516862 41.524874 41.583297</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="326">29.116918 29.116986 29.116111 15.955603 15.955614 15.955505 15.956675 15.954322 15.953848 15.954175 15.954159 15.954206 15.954629 15.957323 15.956764 15.956786 15.952267 15.956221 15.955484 15.954186 15.956217 15.952326 15.953850 15.956915 15.956955 15.957297 15.956546 2.578355 2.578516 2.626901 1.482263 1.537954 1.501627 1.481810 1.481334 1.427529 1.585475 1.582404 1.614067 1.721021 1.566527 1.528065 1.553652 1.470155 1.508508 1.502119 1.476964 1.615077 1.563637 1.291585 1.469883 1.290071 1.454421 1.576396 1.276874 1.268337 1.268416 1.250716 1.207575 1.100862 1.190621 1.213407 1.228050 1.352354 1.099613 1.284463 1.159128 1.274724 1.327493 1.337927 1.400126 1.537628 1.421356 1.484157 1.488992 1.358504 1.487731 1.550693 1.308921 1.582544 1.389116 1.463148 1.272400 1.289455 1.296540 1.514500 1.533572 1.300595 1.648938 1.513994 1.517637 1.149729 1.138833 1.208410 1.235980 1.792409 1.848843 1.813114 2.025795 1.396959 1.582632 1.435741 1.416436 1.389592 1.538347 1.485173 1.488711 1.207773 1.395013 1.402946 1.558597 1.546762 1.318702 1.104865 1.270510 1.093573 1.113996 1.113000 1.133508 1.317939 1.154916 1.380917 1.284591 1.327785 1.333514 1.197579 1.639488 1.247408 1.428054 1.352092 1.490312 1.274439 1.259716 1.156323 1.231390 1.394549 1.152219 1.198939 1.250928 1.369277 1.384710 1.328332 1.653173 1.477439 1.315331 0.967801 1.412683 1.053710 1.207544 1.526155 1.336313 1.365807 1.481214 1.204625 1.454090 1.679025 1.489289 1.413417 1.459637 1.457561 1.456390 1.477221 1.382949 1.573737 1.403499 1.559778 1.459513 1.670605 1.481954 1.643864 1.521813 1.673765 1.851742 1.795379 1.502290 1.743849 1.775267 1.515262 1.953731 1.794723 2.000892 2.027379 1.817658 1.935281 1.877239 1.736891 2.099072 2.112265 2.298249 1.858993 2.005987 1.846494 2.267972 2.207143 2.080340 2.356654 1.947575 2.115072 2.174612 1.878097 1.923335 1.777807 2.022701 2.084425 1.962607 1.998011 2.113418 2.107527 1.801704 2.030258 2.288853 2.333651 2.258543 2.286914 2.399474 2.138731 2.639811 2.375539 2.488653 2.546964 2.764488 2.238700 2.535196 2.440836 2.448752 2.372021 2.331458 2.303451 2.286238 2.249748 2.461163 2.505371 2.342805 2.188574 2.385149 2.206596 2.441472 2.487250 2.607764 2.440776 2.905591 2.839892 2.992454 3.059269 2.853599 2.813767 2.915952 2.888096 2.851026 2.821631 2.800490 2.739925 2.787297 2.803193 2.900248 2.952964 2.865709 2.760162 2.757293 2.690218 3.021186 2.782734 2.651391 2.810125 2.863461 2.653677 2.759250 2.734917 2.820134 2.733187 2.853752 2.850739 2.738102 2.980199 2.873042 2.806966 2.775346 2.795746 2.847796 2.743126 2.728980 2.749545 2.902743 2.741662 2.751954 2.754782 2.816488 3.146998 2.787061 2.853462 2.857701 2.815832 3.195628 3.028161 3.073784 3.080659 5.046111 5.043855 5.183039 57.407960 57.406143 57.394105 57.394130 57.411236 57.408192 57.407995 57.407864 57.412124 57.403977 57.408097 57.402022 57.398299 57.393074 57.391433 57.392087 57.392623 57.392220 57.395462 57.400609 57.400472 57.405304 57.385640 57.386171 105.845356 105.845405 105.841442</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.149465268343D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21460.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 08:12:44 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="326">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">1.13243 0.85919 0.97159 0.84570 1.26872 1.05345 1.09224 0.38093 0.35406 0.22271 1.13225 0.85950 0.94455 0.88719 1.07088 1.24203 1.16294 0.30378 0.46463 0.36811 1.13225 0.85949 0.94513 0.88757 1.19607 1.16333 1.11606 0.41509 0.39645 0.31936 1.17426 0.81357 0.71237 0.66614 0.87457 0.87023 0.87753 0.03978 0.00463 0.02499 1.17428 0.81409 0.72112 0.65461 0.91402 0.87926 0.86848 0.14289 0.09826 0.16962 1.17431 0.81381 0.74456 0.41062 0.87168 0.86586 0.87780 -0.05811 -0.04159 -0.10694 1.17432 0.81377 0.74417 0.44217 0.83534 0.86535 0.91156 0.09286 -0.07338 -0.26243 1.17463 0.81361 0.78921 0.39938 0.89963 0.72153 0.84034 0.04249 0.12501 0.05137 1.17419 0.81427 0.72114 0.71274 0.91881 0.88614 0.92531 0.21322 0.16837 0.20842 1.17421 0.81411 0.72352 0.64267 0.87944 0.89611 0.92131 0.13586 0.11212 0.17735 1.17432 0.81377 0.74754 0.56742 0.90633 0.85889 0.87483 0.11720 0.17808 0.29527 1.17431 0.81379 0.74651 0.57664 0.83419 0.87885 0.92794 0.18315 0.09120 0.27873 1.17434 0.81392 0.74929 0.57653 0.88840 0.87616 0.86923 0.04379 0.23104 0.17822 1.17432 0.81396 0.74601 0.57249 0.82846 0.88689 0.92624 0.16894 0.15248 0.18190 1.17430 0.81388 0.74892 0.40340 0.90251 0.86209 0.85665 -0.10991 0.04868 -0.04459 1.17431 0.81387 0.75068 0.40737 0.84028 0.89031 0.88623 0.07614 -0.03168 -0.15178 1.17427 0.81405 0.74116 0.54024 0.91442 0.86613 0.87993 0.18806 0.14260 0.19664 1.17427 0.81406 0.74081 0.54356 0.86028 0.88976 0.91020 0.24559 0.12945 0.13057 1.17440 0.81381 0.77107 0.35987 0.77095 0.87456 0.90873 0.03870 0.12119 0.08211 1.17440 0.81381 0.77122 0.35993 0.80211 0.79484 0.95736 0.11847 0.08320 0.03885 1.17420 0.81433 0.72346 0.68973 0.92231 0.87646 0.92663 0.22085 0.15077 0.21854 1.17418 0.81414 0.72110 0.70248 0.91575 0.87474 0.92125 0.17617 0.11211 0.21662 1.17418 0.81415 0.72097 0.70439 0.89804 0.90871 0.90555 0.12731 0.18679 0.18542 1.17448 0.81409 0.76497 0.42511 0.81983 0.84316 0.92011 0.12444 0.06164 0.05383 1.17447 0.81409 0.76432 0.42518 0.88551 0.76122 0.93863 0.04472 0.19679 0.00008 1.17439 0.81427 0.75265 0.58140 0.84904 0.88021 0.91525 0.26886 0.22720 0.16263 1.17439 0.81426 0.75320 0.58354 0.92317 0.78651 0.93345 0.25334 0.27345 0.12354 0.51334 0.25098 0.51668 0.29287 0.51440 0.26586 0.51556 0.25930 0.51167 0.23445 0.51257 0.25369 0.50358 0.24483 0.51729 0.20771 0.51461 0.20499 0.50732 0.19570 0.52142 0.22412 0.51932 0.25684 0.51902 0.25654 0.51411 0.27219 0.51464 0.26482 0.50836 0.24278 0.50074 0.23991 0.50764 0.27180 0.50083 0.23980 0.50688 0.27012 0.51726 0.25432 0.51714 0.25205 0.48425 0.15801 0.48349 0.15711 0.52065 0.26307 0.52106 0.25699 0.52010 0.26159 0.52076 0.25671</matrix>
                  </module>
               </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">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="326">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">1.13252 0.85913 0.97243 0.88174 1.28160 1.05997 1.03125 0.38397 0.32059 0.30868 1.13230 0.85945 0.94719 0.89806 1.07878 1.24555 1.13049 0.33416 0.47747 0.33490 1.13230 0.85945 0.94750 0.89807 1.18612 1.15453 1.11432 0.41742 0.40808 0.31689 1.17434 0.81361 0.71108 0.69556 0.86491 0.85657 0.86389 0.02323 0.00364 0.03961 1.17432 0.81410 0.72170 0.66572 0.90538 0.88815 0.85015 0.13429 0.11391 0.15921 1.17436 0.81386 0.74355 0.45124 0.85606 0.84698 0.88385 -0.05437 0.01888 -0.18572 1.17436 0.81379 0.74457 0.46432 0.82655 0.85789 0.90440 0.08766 -0.06526 -0.26551 1.17473 0.81361 0.79021 0.42210 0.91436 0.76332 0.73757 0.03632 0.09523 0.09491 1.17422 0.81430 0.72036 0.71631 0.90061 0.88772 0.92634 0.19417 0.18413 0.20557 1.17424 0.81411 0.72336 0.65334 0.86102 0.90391 0.91940 0.12563 0.11743 0.19232 1.17434 0.81377 0.74590 0.59951 0.89117 0.84214 0.89182 0.13842 0.17716 0.26660 1.17434 0.81377 0.74514 0.61123 0.83264 0.86707 0.92554 0.19206 0.12256 0.26685 1.17437 0.81396 0.74921 0.59194 0.87488 0.85878 0.88567 0.09440 0.19696 0.18479 1.17435 0.81399 0.74673 0.57501 0.82467 0.87769 0.92107 0.17471 0.14907 0.17497 1.17435 0.81389 0.74923 0.42659 0.89154 0.84162 0.86346 -0.08229 0.07959 -0.09026 1.17436 0.81389 0.75105 0.42334 0.83753 0.87585 0.87977 0.06676 -0.01977 -0.13886 1.17431 0.81408 0.74138 0.54684 0.89944 0.85150 0.88682 0.17849 0.14552 0.16871 1.17431 0.81408 0.74044 0.55296 0.85605 0.87973 0.90267 0.24297 0.13111 0.12094 1.17444 0.81383 0.76755 0.39330 0.76198 0.85245 0.91792 0.04702 0.13839 0.05572 1.17444 0.81384 0.76786 0.39406 0.79597 0.78484 0.95067 0.12006 0.08733 0.02675 1.17423 0.81436 0.72335 0.69723 0.91194 0.87438 0.92230 0.20208 0.15122 0.22227 1.17422 0.81417 0.72341 0.69140 0.89968 0.88921 0.90885 0.14000 0.15196 0.19318 1.17421 0.81417 0.72345 0.69173 0.90080 0.91194 0.88539 0.13862 0.19103 0.15194 1.17450 0.81409 0.76210 0.44934 0.84985 0.78687 0.92685 0.10738 0.17493 -0.01272 1.17450 0.81409 0.76137 0.45032 0.90485 0.73962 0.92143 0.05886 0.23555 -0.02524 1.17446 0.81429 0.75388 0.59218 0.86870 0.81556 0.92516 0.26233 0.28049 0.11540 1.17446 0.81429 0.75448 0.59301 0.92450 0.75557 0.92842 0.24492 0.28935 0.11857 0.51387 0.25851 0.51575 0.28059 0.51068 0.28117 0.50977 0.24416 0.50937 0.25160 0.51008 0.24494 0.50514 0.23711 0.51519 0.22276 0.51359 0.21140 0.51027 0.19623 0.51908 0.22787 0.51368 0.27190 0.51376 0.27002 0.50970 0.27304 0.51071 0.27775 0.50817 0.25378 0.50508 0.25306 0.50855 0.26220 0.50501 0.25229 0.50834 0.26103 0.51461 0.25631 0.51438 0.25433 0.48446 0.15916 0.48418 0.15805 0.51323 0.27466 0.51283 0.26787 0.51293 0.27158 0.51285 0.26781</matrix>
                  </module>
               </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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O C C C C C 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.231878 -0.438349 -0.434673 -0.046446 -0.426923 0.451300 0.457237 0.157624 -0.723725 -0.484749 -0.540828 -0.551204 -0.424956 -0.432279 0.332295 0.336075 -0.407100 -0.415262 0.077401 0.084168 -0.693374 -0.586070 -0.583267 -0.033199 -0.035339 -0.602453 -0.597557 0.227623 0.203654 0.208147 0.246069 0.239035 0.244980 0.257754 0.262058 0.275009 0.293497 0.253049 0.214411 0.216213 0.217255 0.211538 0.238043 0.241862 0.229254 0.242701 0.230626 0.229083 0.231290 0.356382 0.357772 0.212105 0.219293 0.215485 0.219344</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">-6.62280631e-01 2.31160738e-01 7.24555394e-01</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">-1.6833 0.5876 1.8416</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5633</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.1726 -171.5174 -147.0196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7471 -16.1637 -1.1848</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7306 -15.6142 8.8836 -2.7471 -16.1637 -1.1848</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.8772 25.2274 18.3593 -26.3196 -7.8224 -18.3219 -2.0106 24.2413 45.9726 -22.2405</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5861.1884 -4985.8470 -2739.0951 -198.6054 -659.2213 -35.1911 -143.9916 -417.1319 -81.7006 -1854.4778 -1181.2455 -1288.1575 66.0583 -205.2187 -98.1407</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">-1155.433952</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.148E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.743E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0040059,-11.608753,6.6047471,-2.042367,-12.0172896,-0.8808502</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H28O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6622806 0.2311607 0.7245554</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="-0.28499206"
                        y3="-3.33282186"
                        z3="-1.48241994">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038652 0.000016246 -0.000018237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017219 0.000012189 0.000007189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026713 0.000014746 -0.000003786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030668 -0.000064187 0.000009830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000032522 0.000056835 -0.000045945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011051 0.000001899 -0.000005005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004643 0.000031431 -0.000035841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006003 0.000006893 0.000063092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033202 -0.000036236 -0.000006914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011467 0.000004880 -0.000027166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012085 -0.000012201 0.000005277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006269 -0.000020295 0.000018789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012619 0.000009553 0.000012408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017920 0.000014277 0.000013926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009204 0.000018812 0.000010670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008183 0.000021941 0.000014636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012547 0.000012744 -0.000002673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005267 -0.000008375 0.000006578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000041673 -0.000009600 -0.000006812</array>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a20" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
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                  <bond atomRefs2="a10 a21" order="S"/>
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                  <bond atomRefs2="a11 a15" order="S"/>
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                  <bond atomRefs2="a12 a16" order="S"/>
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                  <bond atomRefs2="a15 a22" order="S"/>
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                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
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                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
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                  <bond atomRefs2="a25 a27" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.25499999999977</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H28O3/c1-5-9-17-15-19(11-13-21(17)25)24(8-4,23(27)7-3)20-12-14-22(26)18(16-20)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240072</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H28O3)]</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">
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                        y3="-3.33282"
                        z3="-1.48242"/>
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                        x3="4.92176"
                        y3="0.74143"
                        z3="-1.13349"/>
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                        id="a3"
                        x3="-3.74925"
                        y3="2.9583"
                        z3="1.04152"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.21501"
                        y3="-1.57379"
                        z3="0.2676"/>
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                        id="a5"
                        x3="0.02625"
                        y3="-2.45071"
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                        id="a6"
                        x3="1.15534"
                        y3="-1.01103"
                        z3="-0.20347"/>
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                        id="a7"
                        x3="-1.15884"
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                        z3="0.55492"/>
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                        y3="-2.56049"
                        z3="-0.71821"/>
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                        x3="1.0388"
                        y3="-3.60023"
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                        id="a10"
                        x3="-2.4549"
                        y3="-2.64694"
                        z3="-0.65293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.76389"
                        y3="-0.02619"
                        z3="0.62382"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.40714"
                        y3="0.55066"
                        z3="-0.4921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.84626"
                        y3="-1.40696"
                        z3="-1.3731"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.80111"
                        y3="-0.16178"
                        z3="1.79505"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.01049"
                        y3="0.56263"
                        z3="0.32924"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.26182"
                        y3="1.66142"
                        z3="-0.34486"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.09349"
                        y3="-0.82739"
                        z3="-1.69926"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.66211"
                        y3="0.94432"
                        z3="1.97929"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.67271"
                        y3="0.14258"
                        z3="-0.85586"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.89374"
                        y3="1.84302"
                        z3="0.91744"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.01829"
                        y3="-3.93148"
                        z3="-1.28514"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.66069"
                        y3="1.60631"
                        z3="1.23514"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.53458"
                        y3="2.64676"
                        z3="-1.47867"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.68802"
                        y3="2.38264"
                        z3="2.09832"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.45647"
                        y3="2.69407"
                        z3="-2.54148"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.77706"
                        y3="2.52019"
                        z3="3.44516"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.66499"
                        y3="2.53223"
                        z3="-3.87201"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.38678"
                        y3="-1.76404"
                        z3="2.3568"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.94394"
                        y3="-2.85893"
                        z3="1.91568"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.12757"
                        y3="-4.16122"
                        z3="2.34905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.73471"
                        y3="-4.30649"
                        z3="0.60927"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0380"
                        y3="-3.21378"
                        z3="1.13595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.78308"
                        y3="-2.52905"
                        z3="0.39796"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.85862"
                        y3="-1.75173"
                        z3="-1.16901"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.24374"
                        y3="0.31344"
                        z3="1.52743"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.90471"
                        y3="0.41035"
                        z3="-1.45721"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.42663"
                        y3="-2.17985"
                        z3="-2.01815"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.64316"
                        y3="-0.84227"
                        z3="2.63638"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.61474"
                        y3="-1.1466"
                        z3="-2.61203"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.15032"
                        y3="1.10023"
                        z3="2.95069"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.66619"
                        y3="-4.82919"
                        z3="-0.74647"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.12273"
                        y3="-3.92111"
                        z3="-1.26169"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.68692"
                        y3="-4.03053"
                        z3="-2.33236"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.22865"
                        y3="2.30797"
                        z3="0.59217"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.41939"
                        y3="1.11659"
                        z3="1.87825"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.66289"
                        y3="3.65276"
                        z3="-1.03157"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.51038"
                        y3="2.40773"
                        z3="-1.94732"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.86703"
                        y3="2.88271"
                        z3="1.56058"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.43677"
                        y3="2.89807"
                        z3="-2.17877"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.28589"
                        y3="0.40172"
                        z3="-1.98815"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.11578"
                        y3="3.01793"
                        z3="1.95834"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.05947"
                        y3="3.12563"
                        z3="4.01044"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.5749"
                        y3="2.03287"
                        z3="4.02025"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.84542"
                        y3="2.60839"
                        z3="-4.5953"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.66298"
                        y3="2.31958"
                        z3="-4.27637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <formula concise="C24H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.25499999999977</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/C24H28O3/c1-5-9-17-15-19(11-13-21(17)25)24(8-4,23(27)7-3)20-12-14-22(26)18(16-20)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,9,24,25,10,5,22,23,13,14,17,18,11,12,15,16,6,7,19,20,8,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:55O1OOCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s4;s5;s8;s6;s7;s6;s7;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s15;s16;s22;s23;s24;s25;s5;s5;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s25;s2;s3;s26;s26;s27;s27;/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-5688.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=000240072-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">000240072</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 12 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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 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="55">0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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">0.000290 0.000065 0.079571 0.023372</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">-2.010902e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2475.4660340495</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H28O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.690665"
                                 y3="3.422677"
                                 z3="0.939549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.724995"
                                 y3="-0.27654"
                                 z3="1.843919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.415045"
                                 y3="-3.369351"
                                 z3="-1.15704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.277116"
                                 y3="1.467281"
                                 z3="-0.532551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.09908"
                                 y3="2.189079"
                                 z3="-1.89334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.040488"
                                 y3="1.068604"
                                 z3="0.189568">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.104446"
                                 y3="0.180754"
                                 z3="-0.780565">
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                           </atom>
                           <atom elementType="C"
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                                 y3="2.516234"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
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                                 z3="-0.073798">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="-0.236325"
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.212598"
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                              </property>
                           </atom>
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                                 y3="1.214854"
                                 z3="1.942949">
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                           </atom>
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                                 y3="-1.416047"
                                 z3="-2.202743">
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                              </property>
                           </atom>
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                                 id="a19"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.647443"
                                 y3="-2.18849"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.39625"
                                 y3="3.792901"
                                 z3="0.298462">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.862925"
                                 y3="-1.521077"
                                 z3="-0.534451">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.590548"
                                 y3="-2.656606"
                                 z3="1.438349">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
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                                 y3="-2.467937"
                                 z3="-1.40802">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.673946"
                                 y3="-2.491984"
                                 z3="2.632861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.353919"
                                 y3="-2.766912"
                                 z3="-2.699858">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.078382"
                                 y3="-2.179654"
                                 z3="3.889384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.605111"
                                 y3="1.436332"
                                 z3="-2.528504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.83205"
                                 y3="2.479053"
                                 z3="-2.421323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.206697"
                                 y3="3.862648"
                                 z3="-2.743958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.562643"
                                 y3="4.196731"
                                 z3="-1.108152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.984767"
                                 y3="3.143432"
                                 z3="-1.303307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.848195"
                                 y3="2.210689"
                                 z3="-1.133727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.104184"
                                 y3="1.633107"
                                 z3="0.49912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.446045"
                                 y3="-0.453078"
                                 z3="-1.319744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.097419"
                                 y3="-0.328859"
                                 z3="1.335177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.986878"
                                 y3="2.472791"
                                 z3="1.850355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.311501"
                                 y3="0.34262"
                                 z3="-2.95144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.120579"
                                 y3="1.683061"
                                 z3="2.866103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.651368"
                                 y3="-1.727667"
                                 z3="-3.200994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.019964"
                                 y3="4.638828"
                                 z3="-0.303893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.483886"
                                 y3="3.69997"
                                 z3="0.128601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.223343"
                                 y3="4.046471"
                                 z3="1.357757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.370508"
                                 y3="-2.093497"
                                 z3="0.267424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.677969"
                                 y3="-1.062604"
                                 z3="-1.129894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.599319"
                                 y3="-3.717448"
                                 z3="1.117508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.634646"
                                 y3="-2.431625"
                                 z3="1.735329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.205518"
                                 y3="-2.954389"
                                 z3="-0.922998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.603446"
                                 y3="-2.665822"
                                 z3="2.441072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.944729"
                                 y3="0.193298"
                                 z3="2.686189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.64342"
                                 y3="-3.570058"
                                 z3="-2.098322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.757962"
                                 y3="-3.488817"
                                 z3="-3.269701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.198082"
                                 y3="-2.299443"
                                 z3="-3.222941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.367348"
                                 y3="-2.104921"
                                 z3="4.719747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.133828"
                                 y3="-1.990458"
                                 z3="4.123826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.25499999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H28O3/c1-5-9-17-15-19(11-13-21(17)25)24(8-4,23(27)7-3)20-12-14-22(26)18(16-20)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,9,24,25,10,5,22,23,13,14,17,18,11,12,15,16,6,7,19,20,8,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:55O1OOCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s4;s5;s8;s6;s7;s6;s7;s11;s12;s13;s14;s2s15s17;s3s16s18;s10;s15;s16;s22;s23;s24;s25;s5;s5;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s23;s23;s24;s25;s2;s3;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1893709 0.1539666 0.1246054</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= 23871 NPrTT= 120946 LenC2= 20810 LenP2D= 63374.</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= 326 RedAO= T EigKep= 2.94D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 313 313 315 315 315 MxSgAt= 55 MxSgA2= 55.</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">-1154.90258909135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.00473175943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102142668083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.29903848321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294306723779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1151.89435508441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.404683398801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.96477062106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.070415536649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.40867236035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.443901739288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43080047138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022128111028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43308089986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002280428488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43375177057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000670870704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43377748631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025715748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43384475680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067270486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43385173665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006979845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43384726362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004473025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43385439129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007127667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43385473469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43385474740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43385474763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43385474770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.43385474776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1155.43385475</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.149465815948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.641212986934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.860847282189e+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">IVT=      341944 IEndB=      341944 NGot=   939524096 MDV=   939305395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305395 LenY=   939198678</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">Fock matrices will be formed incrementally for  20 cycles.</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 939523216 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 4.86D+02 6.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.46D+02 1.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 3.37D-01 3.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.36D-04 6.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.65D-08 1.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.40D-12 9.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.51D-15 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 765 with 168 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 267.71 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">268.143 7.903 256.389 14.827 24.381 278.584</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">440.980 26.003 449.689 42.214 74.903 554.882</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">PT13500.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 09:09:16 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.79853 -18.78976 -18.75449 -9.98706 -9.96922 -9.95885 -9.93279 -9.91698 -9.91354 -9.91296 -9.90908 -9.90766 -9.90612 -9.90520 -9.90472 -9.90229 -9.90167 -9.90109 -9.90105 -9.90077 -9.89564 -9.89351 -9.89186 -9.89024 -9.88794 -9.88058 -9.87547 -0.97492 -0.96561 -0.95172 -0.79186 -0.77427 -0.74490 -0.72258 -0.71624 -0.69745 -0.68010 -0.67722 -0.67194 -0.66336 -0.62551 -0.61480 -0.60699 -0.58006 -0.57071 -0.55672 -0.54608 -0.52556 -0.51760 -0.49491 -0.49448 -0.49207 -0.48233 -0.46173 -0.44363 -0.43339 -0.42678 -0.42054 -0.41042 -0.40869 -0.40073 -0.39436 -0.38658 -0.38391 -0.38257 -0.37870 -0.37711 -0.37401 -0.37004 -0.35706 -0.35362 -0.34777 -0.34687 -0.34152 -0.33163 -0.32761 -0.32443 -0.31920 -0.31554 -0.31505 -0.31238 -0.30717 -0.30200 -0.29999 -0.29653 -0.29502 -0.29237 -0.28966 -0.28540 -0.28007 -0.27379 -0.23036 -0.22480 -0.22114 -0.21236 -0.20374 -0.19410 -0.18109</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.06375 -0.04199 -0.03444 -0.02964 -0.02289 -0.02006 -0.01452 0.02604 0.03470 0.06936 0.08250 0.09116 0.09520 0.09958 0.10517 0.11237 0.11338 0.11602 0.12015 0.12030 0.12829 0.13171 0.13486 0.13785 0.14014 0.14444 0.14697 0.15727 0.16030 0.16274 0.16716 0.17020 0.17149 0.17340 0.17736 0.17998 0.18098 0.18495 0.18681 0.18839 0.19210 0.19550 0.19635 0.19918 0.20554 0.20962 0.21525 0.22551 0.22942 0.23422 0.24503 0.24596 0.25243 0.25354 0.25581 0.26138 0.26722 0.27156 0.27207 0.28110 0.28770 0.29344 0.29644 0.29999 0.30236 0.30602 0.31030 0.31543 0.31774 0.32164 0.32638 0.33281 0.33645 0.33972 0.34090 0.34859 0.35381 0.35752 0.36429 0.36879 0.37220 0.37385 0.37829 0.38501 0.38976 0.39283 0.39536 0.40221 0.40449 0.41256 0.41782 0.41981 0.42264 0.43596 0.44179 0.44794 0.45401 0.45842 0.46618 0.46828 0.47224 0.47458 0.47791 0.48877 0.49937 0.50032 0.50438 0.51414 0.51731 0.52636 0.53836 0.54453 0.55734 0.56273 0.56782 0.58219 0.58615 0.58849 0.59514 0.60381 0.60917 0.62503 0.63002 0.63285 0.63846 0.64449 0.65320 0.65579 0.67996 0.69196 0.69665 0.70745 0.71175 0.72788 0.73618 0.74453 0.75506 0.77253 0.77728 0.81549 0.82529 0.82999 0.84698 0.85639 0.86569 0.86992 0.89739 0.90095 0.90931 0.91311 0.92705 0.92856 0.95452 0.96079 0.96221 0.97199 0.98171 0.99297 1.00783 1.01513 1.02105 1.03430 1.04009 1.04874 1.05403 1.07217 1.07719 1.08856 1.09707 1.10375 1.11432 1.12364 1.12607 1.13964 1.15048 1.15221 1.17474 1.19571 1.19885 1.20673 1.21024 1.21473 1.23178 1.23771 1.25635 1.29190 1.30007 1.30685 1.32792 1.36398 1.36957 1.41201 1.41605 1.41981 1.48851 1.50034 1.52272 1.54174 1.73094 1.73502 1.77865 22.31094 22.38620 22.44299 22.44581 22.50719 22.56845 22.57367 22.59034 22.60533 22.61674 22.62948 22.65192 22.65819 22.67385 22.68742 22.69050 22.69738 22.71567 22.73070 22.73715 22.74973 22.78460 22.80978 22.82275 41.51687 41.52488 41.58331</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O C C C C C 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 H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.231955 -0.438395 -0.434658 -0.046114 -0.427087 0.451383 0.457255 0.157622 -0.723742 -0.484755 -0.540884 -0.551096 -0.425069 -0.432194 0.332381 0.336033 -0.407420 -0.415078 0.077810 0.084034 -0.693337 -0.586045 -0.583303 -0.033120 -0.035344 -0.602559 -0.597556 0.227642 0.203662 0.208160 0.246078 0.239016 0.244975 0.257724 0.262001 0.274904 0.293419 0.253018 0.214460 0.216169 0.217241 0.211533 0.238031 0.241840 0.229270 0.242698 0.230631 0.229053 0.231263 0.356357 0.357768 0.212106 0.219333 0.215508 0.219335</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O C C C C C 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="27">-0.231955 -0.082037 -0.076891 -0.046114 0.004218 0.451383 0.457255 0.157622 -0.030489 0.017944 -0.278883 -0.276192 -0.131651 -0.179176 0.332381 0.336033 -0.192960 -0.198909 0.077810 0.084034 -0.026532 -0.114936 -0.109973 0.195933 0.195918 -0.171119 -0.162713</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.38762063e-01 -3.67690456e-01 -7.68962338e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68143159e+02 7.90289882e+00 2.56388959e+02 1.48265663e+01 2.43807370e+01 2.78584472e+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">-9.1296 -6.1164 -4.2829 0.0003 0.0004 0.0007 10.1346 17.5644 33.2873</array>
                     </module>
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         </module>
      </module>
   </module>
</module>
