<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284604</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.46692"
                        y3="-0.53454"
                        z3="-0.62636"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.20242"
                        y3="-2.04715"
                        z3="-0.48708"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.72055"
                        y3="2.01057"
                        z3="0.75829"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.00425"
                        y3="2.67443"
                        z3="0.04069"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.2503"
                        y3="3.2929"
                        z3="-0.37961"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.53571"
                        y3="2.14065"
                        z3="-2.1165"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.08111"
                        y3="-2.55814"
                        z3="0.21336"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.28503"
                        y3="-3.46908"
                        z3="-2.02629"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.29041"
                        y3="-0.61446"
                        z3="2.05385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.24311"
                        y3="-0.26977"
                        z3="0.82806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16192"
                        y3="-0.75197"
                        z3="1.49957"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.15556"
                        y3="-0.52853"
                        z3="-0.03467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.69004"
                        y3="0.99767"
                        z3="0.18693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.57325"
                        y3="0.8802"
                        z3="-0.27225"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.03774"
                        y3="-1.37059"
                        z3="-0.20451"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.20984"
                        y3="-1.5240"
                        z3="-0.67901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.75534"
                        y3="-1.9284"
                        z3="2.68993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.37344"
                        y3="0.51699"
                        z3="3.08379"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.51305"
                        y3="2.22594"
                        z3="0.1236"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.38667"
                        y3="1.92794"
                        z3="-0.94091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.32874"
                        y3="-1.61305"
                        z3="-0.48953"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.25402"
                        y3="-3.09262"
                        z3="-1.43044"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.52504"
                        y3="-1.33137"
                        z3="-1.32719"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.64601"
                        y3="3.13197"
                        z3="0.76651"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.66619"
                        y3="-3.5504"
                        z3="-1.48063"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.79349"
                        y3="3.80734"
                        z3="-0.41541"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30079"
                        y3="-0.17079"
                        z3="1.14869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.85061"
                        y3="-0.03807"
                        z3="1.98278"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.57965"
                        y3="-1.75832"
                        z3="1.71392"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.56572"
                        y3="-2.2364"
                        z3="-1.40817"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.13854"
                        y3="-2.19144"
                        z3="3.55738"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.69359"
                        y3="-2.76966"
                        z3="1.98769"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.79283"
                        y3="-1.8676"
                        z3="3.0361"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.21099"
                        y3="0.28243"
                        z3="3.98098"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.40569"
                        y3="0.69545"
                        z3="3.40659"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.01077"
                        y3="1.46556"
                        z3="2.6890"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43797"
                        y3="-1.30006"
                        z3="-0.7126"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.44584"
                        y3="-0.37071"
                        z3="-1.86606"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.66341"
                        y3="-2.12224"
                        z3="-2.08278"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.19689"
                        y3="3.97377"
                        z3="1.30306"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.51143"
                        y3="2.71964"
                        z3="1.29522"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.8891"
                        y3="3.41556"
                        z3="-0.2629"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.31807"
                        y3="-3.00108"
                        z3="-0.78024"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.73888"
                        y3="-4.62306"
                        z3="-1.23625"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.08214"
                        y3="-3.41852"
                        z3="-2.4938"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.48883"
                        y3="3.49312"
                        z3="-1.20006"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.11259"
                        y3="4.58209"
                        z3="-0.78423"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.31265"
                        y3="4.1180"
                        z3="0.49667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C18H22O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.18779999999975</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/C18H22O8/c1-9(19)25-11-7-18(26-10(2)20)8-17(3,4)13(11)12(15(21)23-5)14(18)16(22)24-6/h7,13H,8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,17,18,24,26,16,11,22,21,15,13,10,14,19,20,9,12,8,7,5,6,3,4,2,1/E:(3,4)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:48OOOOO1O1O1O1CCCCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s11;s10;s12s13;s2s10;s12s15;s9;s9;s3s5s13;s4s6s14;s1s7;s2s8;s21;s3;s22;s4;s10;s11;s11;s16;s17;s17;s17;s18;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/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-31136.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=000284604.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000284604</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 21 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">12 21 15 22 19 24 20 26 19 20 21 22 10 11 17 18 13 15 27 12 28 29 14 16 14 19 20 16 30 31 32 33 34 35 36 23 25 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4387 1.3873 1.3763 1.4091 1.381 1.454 1.3792 1.4541 1.2086 1.2039 1.2036 1.1982 1.5903 1.5606 1.5321 1.5323 1.5242 1.5232 1.1096 1.5504 1.1034 1.1105 1.5427 1.5167 1.3493 1.4799 1.4854 1.3436 1.0797 1.0964 1.0976 1.0954 1.0961 1.0962 1.0969 1.4873 1.4854 1.101 1.1043 1.1025 1.0946 1.0948 1.0951 1.1033 1.1025 1.1031 1.0945 1.0954 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">12 15 19 20 10 10 10 11 11 17 9 9 9 13 13 15 9 9 9 12 12 28 1 1 1 11 11 14 10 10 14 12 12 13 2 2 10 12 12 15 9 9 9 31 31 32 9 9 9 34 34 35 3 3 5 4 4 6 1 1 7 2 2 8 21 21 21 37 37 38 3 3 3 40 40 41 22 22 22 43 43 44 4 4 4 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">21 22 24 26 11 17 18 17 18 18 13 15 27 15 27 27 12 28 29 28 29 29 11 14 16 14 16 16 14 19 19 13 20 20 10 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 5 13 13 6 14 14 7 23 23 8 25 25 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">121.933 122.2205 116.0295 116.1993 107.6289 108.9118 109.0016 110.7514 110.7464 109.7408 106.6829 106.5647 111.5696 105.4789 113.1555 112.8831 109.5692 111.6119 111.1843 110.0404 108.8535 105.4868 113.7426 106.5307 113.0091 106.5909 109.1687 107.3705 114.2345 120.4216 125.3374 112.3635 120.4448 127.1917 112.356 131.0847 116.5592 110.7323 120.9581 128.3077 111.3165 112.0018 111.7792 106.8976 107.2242 107.3388 111.3007 111.6656 112.1874 107.2112 107.0304 107.1594 121.2728 109.7031 129.0239 122.9497 107.8537 129.1945 122.6999 107.2706 130.0242 122.4396 106.6246 130.9357 110.9742 112.4501 110.553 107.8862 107.392 107.373 109.5565 102.4395 109.6162 112.1635 110.6519 112.089 112.7576 110.7955 110.6507 107.7421 107.5018 107.1592 110.2437 108.6189 102.5452 110.8899 112.1831 112.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">21 21 21 12 12 22 22 15 15 24 24 19 19 19 26 26 20 20 20 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 10 10 10 11 11 11 18 18 18 10 10 10 11 11 11 17 17 17 9 9 15 15 27 27 9 9 13 13 27 27 9 9 9 28 28 28 29 29 29 1 1 11 11 16 16 1 1 11 11 14 14 10 10 19 19 10 10 14 14 12 12 13 13 2 2 10 10 1 1 1 7 7 7 2 2 2 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">12 12 12 21 21 15 15 22 22 19 19 24 24 24 20 20 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 23 23 23 23 23 23 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">11 14 16 7 23 10 16 8 25 5 13 40 41 42 6 14 46 47 48 13 15 27 13 15 27 13 15 27 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 19 14 19 14 19 2 16 2 16 2 16 1 14 16 1 14 16 1 14 16 13 20 13 20 13 20 15 30 15 30 15 30 12 20 12 20 3 5 3 5 4 6 4 6 12 30 12 30 37 38 39 37 38 39 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">56.8195 173.9445 -68.3857 -6.0468 174.7101 178.9438 -1.1315 1.2291 -178.842 0.6742 -179.4603 -61.7875 178.9817 59.8099 3.8383 -176.652 -50.6376 71.0501 -170.2635 -56.7355 55.5867 179.2163 -176.8586 -64.5364 59.0933 63.4325 175.7547 -60.6157 -0.8885 121.2536 -121.2586 118.0637 -119.7943 -2.3065 -119.9467 2.1954 119.6832 -178.6037 61.7802 -58.7227 63.2222 -56.3939 -176.8968 -59.3545 -178.9707 60.5264 175.6759 55.8993 -64.4228 -66.0978 174.1256 53.8035 56.4819 -63.2948 176.3832 60.1104 -119.0179 -52.9574 127.9143 -176.8251 4.0466 120.5251 -59.4114 -126.3244 53.739 -2.2849 177.7785 175.527 58.437 -57.2449 52.4506 -64.6395 179.6786 -62.6936 -179.7836 64.5345 177.1705 -2.8116 -61.0495 118.9684 55.8345 -124.1476 -172.6393 7.8129 59.7185 -119.8293 -55.4628 124.9894 0.0994 -179.92 179.1779 -0.8415 2.676 -177.472 -176.3495 3.5025 -94.2115 85.2576 85.8093 -94.7216 -179.4055 0.1003 0.5167 -179.9775 119.7014 -1.2486 -121.2461 -59.4668 179.5832 59.5857 -1.118 -121.9684 119.3208 178.8026 57.9522 -60.7586</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 17535 LenP2D= 54186.</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= 304 RedAO= T EigKep= 6.92D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 263</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="138">0.00113 0.00338 0.00342 0.00413 0.00923 0.00949 0.00964 0.00972 0.00978 0.01041 0.01113 0.01222 0.01351 0.01447 0.01511 0.01570 0.01638 0.01942 0.01958 0.01974 0.01983 0.02352 0.02830 0.03939 0.04094 0.04567 0.04655 0.04824 0.05023 0.05425 0.05435 0.05464 0.05591 0.05602 0.05727 0.05940 0.06193 0.07328 0.07385 0.07508 0.07653 0.07719 0.07737 0.08457 0.09382 0.09463 0.10153 0.10205 0.10253 0.10609 0.10631 0.10966 0.13317 0.15168 0.15329 0.15973 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16010 0.16017 0.16023 0.16081 0.16319 0.16452 0.16643 0.19952 0.20965 0.22293 0.24057 0.24799 0.24884 0.24993 0.24998 0.24999 0.25000 0.25001 0.25007 0.25046 0.25109 0.25933 0.26430 0.26960 0.27558 0.28076 0.28516 0.29228 0.29366 0.29913 0.30040 0.32688 0.32772 0.33210 0.33290 0.33337 0.33379 0.33399 0.33426 0.33577 0.33818 0.33965 0.34014 0.34046 0.34090 0.34112 0.34146 0.34179 0.34195 0.34218 0.34256 0.34272 0.34288 0.34297 0.34490 0.35524 0.35872 0.37648 0.38093 0.39048 0.39836 0.43265 0.47355 0.48262 0.49373 0.49549 0.52261 0.56314 0.90446 1.02659 1.03212 1.05904</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40800628D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00182881 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000112 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
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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">0.000297 0.000057 0.007962 0.001829</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">-1.691365e-06</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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 21 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">12 21 15 22 19 24 20 26 19 20 21 22 10 11 17 18 13 15 27 12 28 29 14 16 14 19 20 16 30 31 32 33 34 35 36 23 25 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4795 1.4041 1.4161 1.4197 1.402 1.4813 1.3911 1.4846 1.2575 1.2486 1.2503 1.246 1.6051 1.571 1.5491 1.5498 1.5286 1.5207 1.0987 1.5801 1.1046 1.1011 1.5336 1.5305 1.3656 1.4779 1.4981 1.3576 1.087 1.1059 1.1041 1.1064 1.106 1.1061 1.1044 1.5128 1.5116 1.1039 1.099 1.104 1.1031 1.099 1.103 1.0989 1.1038 1.1042 1.103 1.1026 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">12 15 19 20 10 10 10 11 11 17 9 9 9 13 13 15 9 9 9 12 12 28 1 1 1 11 11 14 10 10 14 12 12 13 2 2 10 12 12 15 9 9 9 31 31 32 9 9 9 34 34 35 3 3 5 4 4 6 1 1 7 2 2 8 21 21 21 37 37 38 3 3 3 40 40 41 22 22 22 43 43 44 4 4 4 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">21 22 24 26 11 17 18 17 18 18 13 15 27 15 27 27 12 28 29 28 29 29 11 14 16 14 16 16 14 19 19 13 20 20 10 16 16 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 5 13 13 6 14 14 7 23 23 8 25 25 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">119.9245 122.5206 115.1111 115.1897 106.7599 109.3061 109.552 110.9818 110.9021 109.2922 106.5014 107.0658 110.9173 107.5965 112.2375 112.2045 109.3621 111.2276 111.1218 108.3352 107.7195 108.9692 112.7225 106.801 113.5469 105.6019 108.6061 109.2044 113.3301 123.9571 122.689 112.5234 120.896 126.5807 113.7062 130.4423 115.8317 110.5601 122.1145 127.3168 110.2832 111.6609 110.9371 107.6621 107.8702 108.2854 110.1445 110.8935 111.7452 107.9697 107.7061 108.2451 122.6019 111.4182 125.9795 124.4084 110.3706 125.188 123.9449 110.1069 125.948 123.6344 109.858 126.5066 109.4154 111.3952 109.1048 109.9805 107.2702 109.5791 110.2915 104.8556 110.171 111.2245 109.0262 111.2255 111.4887 109.3307 109.1936 109.9055 109.5997 107.2225 110.3536 109.3859 104.8047 109.566 111.3648 111.2708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =   -0.0002|-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 =   -0.0001|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">21 21 21 12 12 22 22 15 15 24 24 19 19 19 26 26 20 20 20 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 10 10 10 11 11 11 18 18 18 10 10 10 11 11 11 17 17 17 9 9 15 15 27 27 9 9 13 13 27 27 9 9 9 28 28 28 29 29 29 1 1 11 11 16 16 1 1 11 11 14 14 10 10 19 19 10 10 14 14 12 12 13 13 2 2 10 10 1 1 1 7 7 7 2 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">12 12 12 21 21 15 15 22 22 19 19 24 24 24 20 20 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 23 23 23 23 23 23 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">11 14 16 7 23 10 16 8 25 5 13 40 41 42 6 14 46 47 48 13 15 27 13 15 27 13 15 27 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 19 14 19 14 19 2 16 2 16 2 16 1 14 16 1 14 16 1 14 16 13 20 13 20 13 20 15 30 15 30 15 30 12 20 12 20 3 5 3 5 4 6 4 6 12 30 12 30 37 38 39 37 38 39 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">64.9399 -179.5274 -59.1034 -1.6408 178.4956 177.8568 -3.855 0.8852 -178.7765 0.4101 -179.3524 -60.2909 179.881 60.114 5.4337 -176.5686 -58.3177 62.2929 -178.3148 -57.5146 57.3681 -179.9112 -177.6296 -62.7468 59.9738 62.641 177.5238 -59.7555 -1.4623 118.155 -120.2516 117.5694 -122.8133 -1.2199 -120.7465 -1.1292 120.4642 -179.1482 61.1941 -59.6972 63.3623 -56.2955 -177.1867 -59.259 -178.9167 60.192 177.176 57.7186 -63.1487 -65.2307 175.312 54.4447 57.4381 -62.0192 177.1135 61.7993 -116.4658 -52.7235 129.0115 -176.6404 5.0945 118.0203 -60.5324 -127.8334 53.614 -3.8964 177.551 176.0681 59.8177 -57.2064 54.6847 -61.5658 -178.5899 -63.0507 -179.3012 63.6747 177.9345 -2.0173 -61.8509 118.1973 54.768 -125.1839 -173.2611 7.7376 60.4897 -118.5117 -54.2043 126.7943 0.0028 -180.0487 178.2929 -1.7586 1.252 -178.5008 -176.8551 3.3922 -95.0594 82.9192 84.996 -97.0254 -178.4213 0.5151 -0.1627 178.7737 121.8175 0.0003 -121.1041 -58.0427 -179.8599 59.0357 -2.192 -123.9186 119.0578 178.1584 56.4318</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001</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="2.466924"
                                 y3="-0.534542"
                                 z3="-0.626361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.20242"
                                 y3="-2.047153"
                                 z3="-0.487077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.720545"
                                 y3="2.010567"
                                 z3="0.758292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.00425"
                                 y3="2.674428"
                                 z3="0.040692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.250305"
                                 y3="3.292902"
                                 z3="-0.379605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.535707"
                                 y3="2.140647"
                                 z3="-2.116497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.081106"
                                 y3="-2.55814"
                                 z3="0.213355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.285032"
                                 y3="-3.469077"
                                 z3="-2.026292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.29041"
                                 y3="-0.61446"
                                 z3="2.053846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.243106"
                                 y3="-0.269768"
                                 z3="0.828059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.16192"
                                 y3="-0.751967"
                                 z3="1.499569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.155555"
                                 y3="-0.528525"
                                 z3="-0.034672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.690043"
                                 y3="0.997671"
                                 z3="0.186931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.573254"
                                 y3="0.880204"
                                 z3="-0.272251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.037737"
                                 y3="-1.37059"
                                 z3="-0.204505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.209843"
                                 y3="-1.5240"
                                 z3="-0.679008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.755342"
                                 y3="-1.928396"
                                 z3="2.689928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.373444"
                                 y3="0.516987"
                                 z3="3.083793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.513054"
                                 y3="2.225943"
                                 z3="0.123599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.386667"
                                 y3="1.92794"
                                 z3="-0.940914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.328741"
                                 y3="-1.613048"
                                 z3="-0.489531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.254021"
                                 y3="-3.092619"
                                 z3="-1.430436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.525041"
                                 y3="-1.331373"
                                 z3="-1.327185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.64601"
                                 y3="3.131965"
                                 z3="0.766506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.666191"
                                 y3="-3.550402"
                                 z3="-1.480631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.793491"
                                 y3="3.807342"
                                 z3="-0.415405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.300788"
                                 y3="-0.170794"
                                 z3="1.148693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.850607"
                                 y3="-0.038072"
                                 z3="1.98278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.57965"
                                 y3="-1.758321"
                                 z3="1.713917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.56572"
                                 y3="-2.236405"
                                 z3="-1.408167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.138541"
                                 y3="-2.191441"
                                 z3="3.557375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.69359"
                                 y3="-2.769656"
                                 z3="1.987687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.792833"
                                 y3="-1.867598"
                                 z3="3.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.210994"
                                 y3="0.282425"
                                 z3="3.980981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.405688"
                                 y3="0.695451"
                                 z3="3.406591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.010767"
                                 y3="1.46556"
                                 z3="2.688995">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.437965"
                                 y3="-1.300061"
                                 z3="-0.712597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.445836"
                                 y3="-0.370707"
                                 z3="-1.86606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.663411"
                                 y3="-2.122244"
                                 z3="-2.082785">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.196891"
                                 y3="3.973773"
                                 z3="1.303062">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.511427"
                                 y3="2.719644"
                                 z3="1.295222">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.8891"
                                 y3="3.415561"
                                 z3="-0.262895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.31807"
                                 y3="-3.001079"
                                 z3="-0.78024">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.738883"
                                 y3="-4.623063"
                                 z3="-1.236246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.082138"
                                 y3="-3.418521"
                                 z3="-2.493795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.488827"
                                 y3="3.493123"
                                 z3="-1.200061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.112585"
                                 y3="4.582092"
                                 z3="-0.78423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.312647"
                                 y3="4.1180"
                                 z3="0.496673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.18779999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O8/c1-9(19)25-11-7-18(26-10(2)20)8-17(3,4)13(11)12(15(21)23-5)14(18)16(22)24-6/h7,13H,8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,17,18,24,26,16,11,22,21,15,13,10,14,19,20,9,12,8,7,5,6,3,4,2,1/E:(3,4)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:48OOOOO1O1O1O1CCCCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s11;s10;s12s13;s2s10;s12s15;s9;s9;s3s5s13;s4s6s14;s1s7;s2s8;s21;s3;s22;s4;s10;s11;s11;s16;s17;s17;s17;s18;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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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">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="304">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</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9891 0.5974 2.6820</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3921</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.3945 -152.8254 -155.3808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.5997 -2.4129 7.3157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.1390 -10.2918 -12.8472 9.5997 -2.4129 7.3157</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.2281 73.7166 13.4777 -47.7909 27.3276 -39.4545 -13.8966 -1.2414 14.5920 -4.8983</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4017.5222 -4494.8295 -1900.4739 -109.9086 124.0264 125.7996 -156.2292 238.1442 -169.5791 -1240.9240 -1012.2919 -1127.8834 83.2717 38.2919 -83.0870</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.491393"
                                 y3="-0.484893"
                                 z3="-0.640821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.234422"
                                 y3="-2.13482"
                                 z3="-0.466276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.747316"
                                 y3="2.130019"
                                 z3="0.795321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.984821"
                                 y3="2.767637"
                                 z3="0.071894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.105503"
                                 y3="3.352908"
                                 z3="-0.325298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.478062"
                                 y3="2.152676"
                                 z3="-2.124052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.920715"
                                 y3="-2.723369"
                                 z3="-0.092729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.285567"
                                 y3="-3.535296"
                                 z3="-2.09915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.303208"
                                 y3="-0.635145"
                                 z3="2.080354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.256062"
                                 y3="-0.291426"
                                 z3="0.835205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.160084"
                                 y3="-0.734271"
                                 z3="1.517209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.137138"
                                 y3="-0.49953"
                                 z3="-0.045158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.726521"
                                 y3="1.008067"
                                 z3="0.228985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.550731"
                                 y3="0.903643"
                                 z3="-0.242855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.059315"
                                 y3="-1.392812"
                                 z3="-0.194684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.200994"
                                 y3="-1.530444"
                                 z3="-0.68015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7476"
                                 y3="-1.979103"
                                 z3="2.709658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.412033"
                                 y3="0.488346"
                                 z3="3.142399">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.49242"
                                 y3="2.271296"
                                 z3="0.186279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.353963"
                                 y3="1.988503"
                                 z3="-0.892536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.278438"
                                 y3="-1.64751"
                                 z3="-0.619855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.273417"
                                 y3="-3.177098"
                                 z3="-1.429468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.597211"
                                 y3="-1.395401"
                                 z3="-1.316818">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.591684"
                                 y3="3.347015"
                                 z3="0.784916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.669282"
                                 y3="-3.751994"
                                 z3="-1.507727">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.748633"
                                 y3="3.927284"
                                 z3="-0.453193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.303531"
                                 y3="-0.204433"
                                 z3="1.155138">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.816682"
                                 y3="0.027805"
                                 z3="1.973471">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.588839"
                                 y3="-1.73188"
                                 z3="1.699954">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.552481"
                                 y3="-2.262309"
                                 z3="-1.402978">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.110533"
                                 y3="-2.224231"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.666889"
                                 y3="-2.812529"
                                 z3="1.989976">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.795365"
                                 y3="-1.923936"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.201876"
                                 y3="0.236772"
                                 z3="4.027251">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.458502"
                                 y3="0.614157"
                                 z3="3.477708">
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                           <atom elementType="H"
                                 id="a36"
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                                 z3="2.7508">
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                           <atom elementType="H"
                                 id="a37"
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                                 y3="-1.59616"
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                           <atom elementType="H"
                                 id="a38"
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                           <atom elementType="H"
                                 id="a39"
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                                 y3="-2.101255"
                                 z3="-2.159263">
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                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.086361"
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                                 z3="1.321382">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.519399"
                                 y3="3.050653"
                                 z3="1.294112">
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                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.789492"
                                 y3="3.663851"
                                 z3="-0.252968">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.342755"
                                 y3="-3.273887"
                                 z3="-0.782904">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.627632"
                                 y3="-4.839172"
                                 z3="-1.321641">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.063615"
                                 y3="-3.610028"
                                 z3="-2.52933">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.524583"
                                 y3="3.587453"
                                 z3="-1.159629">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.058918"
                                 y3="4.617746"
                                 z3="-0.966365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.193829"
                                 y3="4.395865"
                                 z3="0.435431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H22O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.18779999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O8/c1-9(19)25-11-7-18(26-10(2)20)8-17(3,4)13(11)12(15(21)23-5)14(18)16(22)24-6/h7,13H,8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,17,18,24,26,16,11,22,21,15,13,10,14,19,20,9,12,8,7,5,6,3,4,2,1/E:(3,4)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:48OOOOO1O1O1O1CCCCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s11;s10;s12s13;s2s10;s12s15;s9;s9;s3s5s13;s4s6s14;s1s7;s2s8;s21;s3;s22;s4;s10;s11;s11;s16;s17;s17;s17;s18;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.218924 2.480612 3.739016 5.608950 3.774261 4.380123 3.815362 1.784853 1.791046 0.000000 3.138607 7.681392 9.093432 5.600218 8.200383 5.649523 2.797211 7.142218 6.405269 6.961878 4.847565 4.464130 6.734810 5.492051 6.502787 5.226391 7.023602 7.250135 7.967083 5.432514 2.148763 7.902544 1.103864 10.379225 9.390239 6.140566 8.051741 4.730429 4.484751 4.981875 6.975887 6.738253 8.110940 7.226499 8.309815 7.121631 0.000000 2.414517 7.225101 8.203865 4.481278 6.996255 4.081864 3.339692 6.753102 6.241012 6.435301 4.763687 3.892721 5.882823 4.539655 6.002906 4.720848 7.158104 7.059240 6.953334 4.137214 2.170110 7.489267 1.099036 9.382384 8.996174 4.858752 7.526477 4.655737 4.776317 4.536390 7.349609 6.924110 8.167734 7.276623 8.070457 6.730625 1.804297 0.000000 3.130890 7.139546 9.061831 6.005334 8.175058 5.337336 2.797940 6.156621 6.720866 6.908966 5.284514 4.442859 6.695824 5.470848 6.127596 4.771514 7.308422 7.807750 7.936266 5.434715 2.144880 7.094946 1.103994 10.350230 8.556748 6.562568 7.978245 5.471202 4.971730 4.220370 7.490385 6.822078 8.336008 7.999072 8.780287 7.707264 1.777894 1.799966 0.000000 7.523927 6.606436 2.131757 5.407279 2.701752 6.063485 9.250588 8.618651 5.602732 4.844726 6.488551 6.441249 4.092226 5.131299 6.109679 6.876280 6.721753 4.899671 2.725064 5.419170 8.837269 7.885183 9.846165 1.103130 8.430146 6.103616 4.444906 6.450187 7.537073 7.874647 7.403659 7.417975 6.465453 5.795472 4.464112 4.309888 10.461814 9.468460 10.586113 0.000000 8.086733 5.933736 2.058309 6.624107 3.790585 6.961303 9.519346 8.083726 5.655046 4.693554 6.828759 6.811304 4.437632 5.716480 5.825210 6.867771 6.444275 5.181895 3.316216 6.356569 9.302810 7.158715 10.473629 1.098984 7.406012 7.526343 3.940174 7.053018 7.768391 7.824693 7.244757 7.050033 5.940390 6.138274 4.480367 4.958439 11.142987 10.240763 11.112663 1.817261 0.000000 7.537375 6.007357 2.130184 5.852471 2.702909 5.790658 9.265481 7.842560 6.006658 4.821473 6.853853 6.453574 4.082555 5.143577 5.746921 6.564082 7.062096 5.746266 2.721890 5.447106 8.848774 7.105014 9.852136 1.103049 7.522209 6.546492 4.376582 7.043227 7.864748 7.436036 7.930559 7.531597 6.795679 6.782048 5.352765 5.275705 10.617721 9.472309 10.438670 1.796378 1.817205 0.000000 7.382700 2.417187 5.851361 8.790274 7.389426 8.070203 7.316926 3.338748 5.610628 4.587050 6.482392 6.186320 5.695279 6.456750 3.829546 4.867834 5.176833 6.709171 6.309736 7.756118 7.794503 2.170155 9.150779 6.845327 1.098872 10.112040 4.163652 7.512486 6.612578 5.036975 6.168143 4.627495 4.804784 7.491061 6.448924 7.297460 9.913750 9.507162 9.223143 7.834908 6.659205 6.979910 0.000000 7.540937 3.160094 7.336628 9.555371 8.629253 8.694706 6.990543 2.791036 6.348165 5.564020 6.916032 6.570002 6.709031 7.183482 4.443386 5.100742 5.720660 7.658340 7.575731 8.462716 7.640223 2.146628 8.916704 8.452959 1.103775 10.874819 5.419270 8.011603 6.782099 4.911230 6.575048 4.882631 5.573325 8.309090 7.581403 8.306156 9.643293 9.428170 8.807426 9.402379 8.359829 8.571445 1.803262 0.000000 7.503403 3.127039 6.762698 9.166491 7.879763 8.005198 7.450104 2.812150 6.651298 5.496869 7.206350 6.549362 6.330190 6.847874 4.403684 5.092252 6.411152 7.892985 6.969616 7.960703 7.836027 2.145212 9.021344 7.720582 1.104230 10.369578 5.317074 8.251481 7.305102 4.938963 7.407280 5.709455 6.264015 8.716710 7.791974 8.344093 9.888287 9.348060 8.901630 8.733738 7.693577 7.626683 1.800253 1.777466 0.000000 4.233279 8.148085 6.729240 2.135325 4.710500 2.678982 6.428795 8.646028 6.555899 6.471447 5.606569 4.862651 5.162689 4.109392 6.837125 6.121194 8.013081 6.603700 5.358550 2.709164 5.268471 8.913404 5.099419 7.381079 10.283013 1.103012 7.328264 5.040271 6.341894 6.565997 8.333737 8.273344 8.745835 7.012216 7.428090 5.713636 5.548186 4.146017 5.894539 7.084973 8.427018 7.370451 10.445808 11.053887 10.548012 0.000000 5.131271 8.017482 5.691416 2.122822 3.467613 2.784637 7.442977 8.884868 6.515750 6.191503 5.968260 5.280608 4.713524 4.073408 6.815106 6.429156 8.056556 6.327676 4.409810 2.723111 6.392240 8.929904 6.536335 6.050706 10.156668 1.102629 6.839966 5.456086 6.902752 7.056567 8.496238 8.448607 8.594620 6.897662 6.939074 5.317484 7.076451 5.667384 7.317838 5.648903 7.130202 5.968479 10.163314 11.040669 10.374225 1.801951 0.000000 5.047131 8.539838 6.368735 2.060336 4.488956 3.811392 7.144021 9.454756 6.343982 6.475496 5.623580 5.331589 5.185454 4.431890 7.210760 6.732215 7.832444 5.966458 5.151389 3.308171 6.135403 9.524621 6.211168 6.874985 10.828932 1.098827 7.204282 4.831361 6.459432 7.395116 8.039343 8.323623 8.469045 6.257077 6.723165 4.955156 6.480452 5.415820 7.156662 6.346471 7.876599 7.055247 10.821716 11.614884 11.205116 1.818556 1.817219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2134413 0.1941678 0.1341869</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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 17440 LenP2D= 53682.</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= 304 RedAO= T EigKep= 7.21D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48.</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">-1298.63443733856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.81640355131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181966212760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.91653465599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100131104674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.14978332721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.766751328782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.20772760054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.057944273336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.24908154839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041353947844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26072335561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011641807225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26179574148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001072385870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26184970089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053959404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26185935573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009654845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26180651429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052841442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26180968487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003170578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26180745497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002229893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26181033221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002877233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26181042679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26181042847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26181042891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26181042892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.26181042909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</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">-1299.26181043</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">1.294907657937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.229382431633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.041184656515e+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=      299542 IEndB=      299542 NGot=   402653184 MDV=   402463003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402463003 LenY=   402370146</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">-7.82564325e-01 2.35023084e-01 1.05516327e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003340153 0.016562798 -0.012639332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014779280 -0.000092050 0.004367436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007648555 -0.015743389 0.008780115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002516123 -0.005556915 0.017365564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023918775 0.061826170 -0.033301696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004247710 0.005465708 -0.068220639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006214317 -0.061440631 0.036129539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053857687 -0.028755023 -0.040680646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493161 0.001125282 0.000058253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003988407 -0.003697717 -0.004888467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005891783 -0.008363214 0.013535677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009489131 0.009385794 -0.000544408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015224334 0.004948339 0.005976168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005341050 -0.008872048 -0.002346193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504872 0.010258167 0.011576621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010349948 -0.003733347 -0.001536735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000936631 -0.005929009 0.001002152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000328330 0.005430061 0.003750052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004182825 -0.052816395 0.022481969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007945203 -0.006412176 0.054386297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005828561 0.047786651 -0.029746845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047726480 0.023450822 0.034939573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018402730 0.002970030 -0.012818574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004626862 -0.002581333 0.002862021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021184079 -0.009450759 -0.003423615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003735518 0.003568444 0.004884856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008316223 -0.001088438 -0.003287554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001012051 0.004463450 -0.001586301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005078491 0.004247852 -0.003163534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880414 -0.003734825 -0.003291189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004417830 -0.000214799 0.004728195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866350 -0.002885443 -0.003660985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007067390 0.001890121 0.002198657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004099886 -0.002814376 0.004577842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006837270 -0.000234438 0.001375859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002354363 0.003753423 -0.002922382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513608 -0.002472331 0.002184879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002883141 -0.002445755 0.003325556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000279330 -0.002970641 0.000987247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000735120 0.006475167 0.001560430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005474445 0.004488531 0.000943646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002821463 0.004359312 -0.003551983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004928474 0.000455854 -0.000835794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490242 -0.002068708 -0.001601932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001322294 -0.001322734 -0.002182549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004247929 0.001436899 -0.004349725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136355 0.005408563 -0.002919744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004226640 0.005939057 -0.000477783</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068220639</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016467016</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">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">-1299.28753242200</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28761317276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080750757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769420823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081035466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28767316010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021048122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769890873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025748627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769866991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769912953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000459617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769914023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769914175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769914187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28769914194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1299.28769914</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293361325457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.161999964636e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.008521272576e+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=      299542 IEndB=      299542 NGot=   402653184 MDV=   402463003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402463003 LenY=   402370146</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">
                  <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="304">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="304">-18.827366 -18.813734 -18.813563 -18.806685 -18.773721 -18.764671 -18.763160 -18.761501 -10.044305 -10.037566 -10.034794 -10.034657 -9.998219 -9.971935 -9.955097 -9.946602 -9.944908 -9.937848 -9.932917 -9.927738 -9.916110 -9.909311 -9.908625 -9.905946 -9.886665 -9.885972 -1.024302 -1.014865 -1.011846 -1.006817 -0.953047 -0.940423 -0.933273 -0.930821 -0.826183 -0.738215 -0.725745 -0.720868 -0.690628 -0.684489 -0.665118 -0.656983 -0.624686 -0.620298 -0.602247 -0.590815 -0.572746 -0.537258 -0.501239 -0.496492 -0.489556 -0.475568 -0.461154 -0.452617 -0.444252 -0.439441 -0.428610 -0.427974 -0.426775 -0.418509 -0.415049 -0.411949 -0.408507 -0.402882 -0.402067 -0.398884 -0.389182 -0.378346 -0.374320 -0.370774 -0.366975 -0.363044 -0.361526 -0.361071 -0.359055 -0.350539 -0.341438 -0.336174 -0.333777 -0.329388 -0.321819 -0.313449 -0.312344 -0.309203 -0.305074 -0.294611 -0.288444 -0.286288 -0.266310 -0.261970 -0.253640 -0.249258 -0.238228 -0.234089 -0.229587 -0.223400 -0.210820 -0.097651 -0.066597 -0.052115 -0.046213 -0.012703 0.021107 0.031499 0.043509 0.053709 0.061810 0.083421 0.087331 0.092353 0.095567 0.101362 0.108399 0.113498 0.114771 0.122024 0.126579 0.127728 0.138410 0.140585 0.142033 0.143633 0.148004 0.157913 0.158816 0.162162 0.164030 0.166229 0.168470 0.170093 0.173570 0.175541 0.179224 0.182455 0.183108 0.188820 0.193261 0.202224 0.206641 0.211000 0.215188 0.216421 0.227109 0.230028 0.235755 0.236313 0.243338 0.248409 0.251247 0.254026 0.258331 0.259229 0.265546 0.269260 0.277396 0.281895 0.284280 0.291421 0.292000 0.297633 0.308700 0.316255 0.321344 0.329104 0.331269 0.335405 0.339446 0.346130 0.364978 0.370275 0.377906 0.380670 0.381044 0.387466 0.394451 0.400834 0.411858 0.413507 0.424463 0.432285 0.435182 0.450478 0.457660 0.470966 0.476177 0.488706 0.492438 0.500620 0.505128 0.512056 0.516773 0.523038 0.534528 0.551524 0.552002 0.564152 0.581276 0.590939 0.598805 0.602094 0.616666 0.634266 0.644648 0.652458 0.670901 0.677230 0.692842 0.695566 0.706460 0.719507 0.726489 0.734442 0.748716 0.754517 0.776755 0.781637 0.789860 0.803447 0.818524 0.825936 0.832849 0.839522 0.847492 0.856698 0.862340 0.876291 0.889471 0.892886 0.909713 0.916285 0.928766 0.942077 0.951093 0.965292 0.973042 0.990924 1.003594 1.008031 1.025483 1.041200 1.047360 1.054590 1.057122 1.064520 1.073416 1.077699 1.082178 1.094912 1.107109 1.116314 1.118897 1.124455 1.151363 1.159729 1.165680 1.180723 1.185007 1.191723 1.217744 1.248425 1.255472 1.286513 1.293760 1.327730 1.346640 1.369860 1.395179 1.410197 1.452344 1.604402 1.640117 1.658734 1.700812 1.722205 1.733943 1.747832 1.776350 1.870488 22.324066 22.364822 22.380006 22.477108 22.505513 22.507431 22.540406 22.557321 22.593703 22.606832 22.608295 22.622418 22.655226 22.662630 22.689265 22.711675 22.747958 22.796436 41.497613 41.505015 41.512551 41.522807 41.525206 41.544852 41.562267 41.597933</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">29.114698 29.115922 29.114320 29.115807 29.116829 29.116761 29.116866 29.116743 15.958120 15.957874 15.955213 15.955312 15.958934 15.956031 15.958334 15.958419 15.950870 15.952352 15.960878 15.955254 15.954912 15.954743 15.952974 15.955631 15.955821 15.955778 2.516844 2.465994 2.482069 2.511663 2.815399 2.784236 2.816366 2.831379 1.466228 1.556570 1.615164 1.610417 1.554196 1.583107 1.628379 1.676332 1.472126 1.355175 1.685810 1.700677 1.770358 1.727540 1.786074 1.543702 1.780241 1.600410 1.378714 1.521467 1.331134 1.592085 1.558718 1.463329 1.356059 1.660193 1.522504 1.523728 1.737955 1.725940 1.607928 1.700428 1.458433 1.517123 1.435177 1.326199 1.286882 1.364931 1.358779 1.342276 1.433071 1.416502 1.643351 1.526843 1.517179 1.768095 1.624095 1.773923 1.922492 1.960589 2.012952 1.733306 1.674752 1.619538 2.131429 2.298238 2.316637 1.875311 2.426971 2.389783 2.388167 2.290892 1.694713 1.953724 2.083409 2.258625 2.385609 2.002025 2.191289 2.176287 2.208212 2.010454 2.004383 1.234321 1.206217 1.549743 1.330842 1.300798 1.250592 1.429472 1.164604 1.452894 1.440158 1.550516 1.228570 1.549319 1.285908 1.737673 1.394337 1.520090 1.419700 1.751450 1.455002 1.188585 1.202672 1.166354 1.446209 1.241069 1.790253 1.572772 1.692355 1.780734 1.569557 1.402316 1.503093 1.836117 1.899003 1.676900 1.577732 1.479004 1.434050 1.517982 1.319599 1.350974 1.558728 1.355047 1.529641 1.418855 1.728582 1.774153 1.575450 1.810218 1.630110 1.921369 1.913068 1.753017 1.764240 1.986628 1.791410 1.998110 1.958767 1.587280 2.181105 1.795218 1.919172 1.777256 2.104965 2.122963 2.065682 2.004976 2.160324 2.014416 2.218996 1.839610 2.455322 2.212164 1.842111 2.050047 2.255085 2.402791 2.646915 2.533660 2.291079 2.515188 2.708168 2.460878 2.461585 2.360041 2.232828 2.264353 1.889958 2.187385 2.322933 2.183609 2.187710 2.166038 2.209416 2.189490 2.498674 2.339778 2.513511 2.715604 2.195015 2.435980 2.571548 2.517454 2.469455 2.455173 2.438342 2.409675 2.627219 2.541463 2.492041 2.775857 2.743079 2.652122 2.811087 2.814481 2.936213 2.887015 2.938551 2.937088 2.789704 2.962434 2.821126 2.778248 2.782418 2.851392 2.694424 2.901730 2.898438 2.922563 2.848746 2.807296 2.767233 2.624113 2.613142 2.643379 2.702462 2.692416 2.691725 2.718347 2.801390 2.689852 2.755096 2.749401 2.795972 2.739955 2.698426 2.951244 2.862835 2.901467 2.626141 2.972040 2.797853 2.922545 2.956985 3.256410 3.087335 3.005518 3.115961 3.296338 3.075813 3.004683 3.499291 4.172660 4.607731 5.078594 5.082837 5.016876 5.267990 5.371594 5.362153 5.533461 57.408913 57.405700 57.405582 57.405210 57.390556 57.391854 57.403284 57.407688 57.391397 57.395728 57.387468 57.395051 57.399288 57.386738 57.384226 57.417819 57.395882 57.410471 105.850197 105.848852 105.842097 105.845647 105.844307 105.841124 105.839886 105.841089</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.293361325457D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9564.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:00:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.313576 -0.260907 -0.283659 -0.250566 -0.202720 -0.177097 -0.197325 -0.174377 0.416855 -0.548081 -0.591881 0.183865 0.157945 0.204508 0.364388 -0.380489 -0.791666 -0.790003 0.091401 0.084604 0.274847 0.258291 -0.792031 -0.499652 -0.787845 -0.501343 0.320554 0.247946 0.286218 0.312463 0.224633 0.241988 0.217674 0.221284 0.221994 0.242691 0.244186 0.272744 0.248527 0.240864 0.229808 0.243483 0.269774 0.249957 0.251577 0.239916 0.249470 0.228764</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.76467 -18.76316 -18.76150 -10.04431 -10.03757 -10.03479 -10.03466 -9.99822 -9.97194 -9.95510 -9.94660 -9.94491 -9.93785 -9.93292 -9.92774 -9.91611 -9.90931 -9.90863 -9.90595 -9.88667 -9.88597 -1.02430 -1.01486 -1.01185 -1.00682 -0.95305 -0.94042 -0.93327 -0.93082 -0.82618 -0.73821 -0.72574 -0.72087 -0.69063 -0.68449 -0.66512 -0.65698 -0.62469 -0.62030 -0.60225 -0.59082 -0.57275 -0.53726 -0.50124 -0.49649 -0.48956 -0.47557 -0.46115 -0.45262 -0.44425 -0.43944 -0.42861 -0.42797 -0.42678 -0.41851 -0.41505 -0.41195 -0.40851 -0.40288 -0.40207 -0.39888 -0.38918 -0.37835 -0.37432 -0.37077 -0.36697 -0.36304 -0.36153 -0.36107 -0.35905 -0.35054 -0.34144 -0.33617 -0.33378 -0.32939 -0.32182 -0.31345 -0.31234 -0.30920 -0.30507 -0.29461 -0.28844 -0.28629 -0.26631 -0.26197 -0.25364 -0.24926 -0.23823 -0.23409 -0.22959 -0.22340 -0.21082</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.09765 -0.06660 -0.05212 -0.04621 -0.01270 0.02111 0.03150 0.04351 0.05371 0.06181 0.08342 0.08733 0.09235 0.09557 0.10136 0.10840 0.11350 0.11477 0.12202 0.12658 0.12773 0.13841 0.14059 0.14203 0.14363 0.14800 0.15791 0.15882 0.16216 0.16403 0.16623 0.16847 0.17009 0.17357 0.17554 0.17922 0.18246 0.18311 0.18882 0.19326 0.20222 0.20664 0.21100 0.21519 0.21642 0.22711 0.23003 0.23575 0.23631 0.24334 0.24841 0.25125 0.25403 0.25833 0.25923 0.26555 0.26926 0.27740 0.28190 0.28428 0.29142 0.29200 0.29763 0.30870 0.31625 0.32134 0.32910 0.33127 0.33541 0.33945 0.34613 0.36498 0.37027 0.37791 0.38067 0.38104 0.38747 0.39445 0.40083 0.41186 0.41351 0.42446 0.43229 0.43518 0.45048 0.45766 0.47097 0.47618 0.48871 0.49244 0.50062 0.50513 0.51206 0.51677 0.52304 0.53453 0.55152 0.55200 0.56415 0.58128 0.59094 0.59880 0.60209 0.61667 0.63427 0.64465 0.65246 0.67090 0.67723 0.69284 0.69557 0.70646 0.71951 0.72649 0.73444 0.74872 0.75452 0.77675 0.78164 0.78986 0.80345 0.81852 0.82594 0.83285 0.83952 0.84749 0.85670 0.86234 0.87629 0.88947 0.89289 0.90971 0.91629 0.92877 0.94208 0.95109 0.96529 0.97304 0.99092 1.00359 1.00803 1.02548 1.04120 1.04736 1.05459 1.05712 1.06452 1.07342 1.07770 1.08218 1.09491 1.10711 1.11631 1.11890 1.12446 1.15136 1.15973 1.16568 1.18072 1.18501 1.19172 1.21774 1.24843 1.25547 1.28651 1.29376 1.32773 1.34664 1.36986 1.39518 1.41020 1.45234 1.60440 1.64012 1.65873 1.70081 1.72221 1.73394 1.74783 1.77635 1.87049 22.32407 22.36482 22.38001 22.47711 22.50551 22.50743 22.54041 22.55732 22.59370 22.60683 22.60830 22.62242 22.65523 22.66263 22.68926 22.71168 22.74796 22.79644 41.49761 41.50501 41.51255 41.52281 41.52521 41.54485 41.56227 41.59793</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="304">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        id="a44"
                        x3="-3.62763184"
                        y3="-4.83917168"
                        z3="-1.32164116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.06361471"
                        y3="-3.61002835"
                        z3="-2.52932968"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.52458276"
                        y3="3.58745315"
                        z3="-1.15962913"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.05891787"
                        y3="4.6177461"
                        z3="-0.96636457"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.1938293"
                        y3="4.39586471"
                        z3="0.43543115"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.18779999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22O8/c1-9(19)25-11-7-18(26-10(2)20)8-17(3,4)13(11)12(15(21)23-5)14(18)16(22)24-6/h7,13H,8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,17,18,24,26,16,11,22,21,15,13,10,14,19,20,9,12,8,7,5,6,3,4,2,1/E:(3,4)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:48OOOOO1O1O1O1CCCCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s11;s10;s12s13;s2s10;s12s15;s9;s9;s3s5s13;s4s6s14;s1s7;s2s8;s21;s3;s22;s4;s10;s11;s11;s16;s17;s17;s17;s18;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284604</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22O8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.49139"
                        y3="-0.48489"
                        z3="-0.64082"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.23442"
                        y3="-2.13482"
                        z3="-0.46628"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.74732"
                        y3="2.13002"
                        z3="0.79532"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.98482"
                        y3="2.76764"
                        z3="0.07189"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.1055"
                        y3="3.35291"
                        z3="-0.3253"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.47806"
                        y3="2.15268"
                        z3="-2.12405"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.92072"
                        y3="-2.72337"
                        z3="-0.09273"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.28557"
                        y3="-3.5353"
                        z3="-2.09915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30321"
                        y3="-0.63515"
                        z3="2.08035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.25606"
                        y3="-0.29143"
                        z3="0.83521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16008"
                        y3="-0.73427"
                        z3="1.51721"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.13714"
                        y3="-0.49953"
                        z3="-0.04516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.72652"
                        y3="1.00807"
                        z3="0.22899"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.55073"
                        y3="0.90364"
                        z3="-0.24286"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.05932"
                        y3="-1.39281"
                        z3="-0.19468"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.20099"
                        y3="-1.53044"
                        z3="-0.68015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.7476"
                        y3="-1.9791"
                        z3="2.70966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.41203"
                        y3="0.48835"
                        z3="3.1424"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.49242"
                        y3="2.2713"
                        z3="0.18628"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.35396"
                        y3="1.9885"
                        z3="-0.89254"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.27844"
                        y3="-1.64751"
                        z3="-0.61986"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.27342"
                        y3="-3.1771"
                        z3="-1.42947"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.59721"
                        y3="-1.3954"
                        z3="-1.31682"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.59168"
                        y3="3.34702"
                        z3="0.78492"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.66928"
                        y3="-3.75199"
                        z3="-1.50773"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.74863"
                        y3="3.92728"
                        z3="-0.45319"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30353"
                        y3="-0.20443"
                        z3="1.15514"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.81668"
                        y3="0.02781"
                        z3="1.97347"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.58884"
                        y3="-1.73188"
                        z3="1.69995"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.55248"
                        y3="-2.26231"
                        z3="-1.40298"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.11053"
                        y3="-2.22423"
                        z3="3.57972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.66689"
                        y3="-2.81253"
                        z3="1.98998"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.79537"
                        y3="-1.92394"
                        z3="3.06084"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.20188"
                        y3="0.23677"
                        z3="4.02725"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.4585"
                        y3="0.61416"
                        z3="3.47771"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.05555"
                        y3="1.45747"
                        z3="2.7508"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.42659"
                        y3="-1.59616"
                        z3="-0.61657"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.66249"
                        y3="-0.36387"
                        z3="-1.69039"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.70141"
                        y3="-2.10126"
                        z3="-2.15926"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.08636"
                        y3="4.16784"
                        z3="1.32138"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.5194"
                        y3="3.05065"
                        z3="1.29411"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.78949"
                        y3="3.66385"
                        z3="-0.25297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.34276"
                        y3="-3.27389"
                        z3="-0.7829"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.62763"
                        y3="-4.83917"
                        z3="-1.32164"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.06362"
                        y3="-3.61003"
                        z3="-2.52933"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.52458"
                        y3="3.58745"
                        z3="-1.15963"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.05892"
                        y3="4.61775"
                        z3="-0.96637"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.19383"
                        y3="4.39587"
                        z3="0.43543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C18H22O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.18779999999975</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/C18H22O8/c1-9(19)25-11-7-18(26-10(2)20)8-17(3,4)13(11)12(15(21)23-5)14(18)16(22)24-6/h7,13H,8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,17,18,24,26,16,11,22,21,15,13,10,14,19,20,9,12,8,7,5,6,3,4,2,1/E:(3,4)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:48OOOOO1O1O1O1CCCCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s11;s10;s12s13;s2s10;s12s15;s9;s9;s3s5s13;s4s6s14;s1s7;s2s8;s21;s3;s22;s4;s10;s11;s11;s16;s17;s17;s17;s18;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/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-26499.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=000284604-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">000284604</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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">0.000462 0.000139 0.112217 0.024939</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.878971e-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">2560.8297518683</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">712</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.491393"
                                 y3="-0.484893"
                                 z3="-0.640821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.234422"
                                 y3="-2.13482"
                                 z3="-0.466276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.747316"
                                 y3="2.130019"
                                 z3="0.795321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.984821"
                                 y3="2.767637"
                                 z3="0.071894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.105503"
                                 y3="3.352908"
                                 z3="-0.325298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.478062"
                                 y3="2.152676"
                                 z3="-2.124052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.920715"
                                 y3="-2.723369"
                                 z3="-0.092729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.285567"
                                 y3="-3.535296"
                                 z3="-2.09915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.303208"
                                 y3="-0.635145"
                                 z3="2.080354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.256062"
                                 y3="-0.291426"
                                 z3="0.835205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.160084"
                                 y3="-0.734271"
                                 z3="1.517209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.137138"
                                 y3="-0.49953"
                                 z3="-0.045158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.726521"
                                 y3="1.008067"
                                 z3="0.228985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.550731"
                                 y3="0.903643"
                                 z3="-0.242855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.059315"
                                 y3="-1.392812"
                                 z3="-0.194684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.200994"
                                 y3="-1.530444"
                                 z3="-0.68015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7476"
                                 y3="-1.979103"
                                 z3="2.709658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.412033"
                                 y3="0.488346"
                                 z3="3.142399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.49242"
                                 y3="2.271296"
                                 z3="0.186279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.353963"
                                 y3="1.988503"
                                 z3="-0.892536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.278438"
                                 y3="-1.64751"
                                 z3="-0.619855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.273417"
                                 y3="-3.177098"
                                 z3="-1.429468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.597211"
                                 y3="-1.395401"
                                 z3="-1.316818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.591684"
                                 y3="3.347015"
                                 z3="0.784916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.669282"
                                 y3="-3.751994"
                                 z3="-1.507727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.748633"
                                 y3="3.927284"
                                 z3="-0.453193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.303531"
                                 y3="-0.204433"
                                 z3="1.155138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.816682"
                                 y3="0.027805"
                                 z3="1.973471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.588839"
                                 y3="-1.73188"
                                 z3="1.699954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.552481"
                                 y3="-2.262309"
                                 z3="-1.402978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.110533"
                                 y3="-2.224231"
                                 z3="3.579722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.666889"
                                 y3="-2.812529"
                                 z3="1.989976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.795365"
                                 y3="-1.923936"
                                 z3="3.060842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.201876"
                                 y3="0.236772"
                                 z3="4.027251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.458502"
                                 y3="0.614157"
                                 z3="3.477708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.05555"
                                 y3="1.457469"
                                 z3="2.7508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.426585"
                                 y3="-1.59616"
                                 z3="-0.616569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.662487"
                                 y3="-0.363866"
                                 z3="-1.690391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.701411"
                                 y3="-2.101255"
                                 z3="-2.159263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.086361"
                                 y3="4.167836"
                                 z3="1.321382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.519399"
                                 y3="3.050653"
                                 z3="1.294112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.789492"
                                 y3="3.663851"
                                 z3="-0.252968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.342755"
                                 y3="-3.273887"
                                 z3="-0.782904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.627632"
                                 y3="-4.839172"
                                 z3="-1.321641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.063615"
                                 y3="-3.610028"
                                 z3="-2.52933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.524583"
                                 y3="3.587453"
                                 z3="-1.159629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.058918"
                                 y3="4.617746"
                                 z3="-0.966365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.193829"
                                 y3="4.395865"
                                 z3="0.435431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H22O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.18779999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O8/c1-9(19)25-11-7-18(26-10(2)20)8-17(3,4)13(11)12(15(21)23-5)14(18)16(22)24-6/h7,13H,8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,17,18,24,26,16,11,22,21,15,13,10,14,19,20,9,12,8,7,5,6,3,4,2,1/E:(3,4)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:48OOOOO1O1O1O1CCCCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s11;s10;s12s13;s2s10;s12s15;s9;s9;s3s5s13;s4s6s14;s1s7;s2s8;s21;s3;s22;s4;s10;s11;s11;s16;s17;s17;s17;s18;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.008598 0.000000 6.028627 4.477001 0.000000 3.368016 6.490433 4.829392 0.000000 5.269339 5.604417 2.333837 3.170238 0.000000 3.191173 5.908755 5.135861 2.336057 3.369107 0.000000 2.344248 5.202054 7.514691 5.572625 7.292850 5.475704 0.000000 5.069232 2.351156 6.527669 7.425351 7.115218 6.323867 4.730514 0.000000 3.903481 3.530430 3.907826 4.565952 4.726035 5.349944 4.413236 5.181135 0.000000 4.032307 2.459500 2.844086 4.521486 3.827611 4.712353 4.921471 4.374243 1.605138 0.000000 2.547875 4.173538 4.898271 3.877175 5.023221 4.657720 3.106160 5.187003 1.571045 2.549314 0.000000 1.479539 3.770800 4.765492 3.377373 4.466452 3.387067 2.851117 4.393661 2.571146 2.558467 1.580070 0.000000 3.652460 3.554559 2.379732 3.236069 2.439085 3.421564 5.227757 5.135649 2.511356 1.528594 2.873072 2.412722 0.000000 2.419210 4.127863 3.668640 2.372795 2.957838 2.441092 4.335271 5.149952 2.914512 2.419691 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22O8</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="-0.829922"
                                 y3="2.434464"
                                 z3="-0.147412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.977383"
                                 y3="-0.800021"
                                 z3="-0.506005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.494608"
                                 y3="-3.583356"
                                 z3="-0.014206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.40702"
                                 y3="0.268977"
                                 z3="-0.034443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.324307"
                                 y3="-2.542305"
                                 z3="-1.021781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.512986"
                                 y3="0.621789"
                                 z3="-2.163619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.851761"
                                 y3="3.764759"
                                 z3="0.800087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.781693"
                                 y3="1.042033"
                                 z3="-1.725783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.582569"
                                 y3="-0.454768"
                                 z3="2.064911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.831082"
                                 y3="-1.154118"
                                 z3="0.641668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.046369"
                                 y3="0.955042"
                                 z3="1.773271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.159967"
                                 y3="1.165018"
                                 z3="0.21134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.525875"
                                 y3="-1.204276"
                                 z3="-0.060294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.060415"
                                 y3="0.030659"
                                 z3="-0.292915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.729716"
                                 y3="-0.226167"
                                 z3="-0.160702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.233012"
                                 y3="1.013564"
                                 z3="-0.404318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.933484"
                                 y3="-0.316049"
                                 z3="2.810242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.381244"
                                 y3="-1.32615"
                                 z3="2.90976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.222506"
                                 y3="-2.456551"
                                 z3="-0.421796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.369303"
                                 y3="0.325863"
                                 z3="-0.95914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.229523"
                                 y3="3.660523"
                                 z3="0.181007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.9414"
                                 y3="-0.114874"
                                 z3="-1.291401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.080863"
                                 y3="4.806841"
                                 z3="-0.318645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.113257"
                                 y3="-4.886649"
                                 z3="-0.350132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.147688"
                                 y3="-0.999169"
                                 z3="-1.5104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.7664"
                                 y3="0.46711"
                                 z3="-0.597236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.271584"
                                 y3="-2.152808"
                                 z3="0.766933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.057487"
                                 y3="1.039924"
                                 z3="2.209723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.585743"
                                 y3="1.762275"
                                 z3="2.174841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.720116"
                                 y3="1.82538"
                                 z3="-0.938484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.77867"
                                 y3="0.150714"
                                 z3="3.800756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.645118"
                                 y3="0.31536"
                                 z3="2.249925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.399987"
                                 y3="-1.306396"
                                 z3="2.970776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.519497"
                                 y3="-0.879096"
                                 z3="3.911841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.024591"
                                 y3="-2.346235"
                                 z3="3.044232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.376709"
                                 y3="-1.409368"
                                 z3="2.438852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.363017"
                                 y3="5.452055"
                                 z3="0.531415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.983275"
                                 y3="4.442993"
                                 z3="-0.829673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.484886"
                                 y3="5.423124"
                                 z3="-1.014209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.102169"
                                 y3="-4.975909"
                                 z3="0.13047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.412882"
                                 y3="-5.63938"
                                 z3="0.037987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.234615"
                                 y3="-4.979775"
                                 z3="-1.442522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.042106"
                                 y3="-1.960512"
                                 z3="-0.98868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.052982"
                                 y3="-0.476619"
                                 z3="-1.155852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.275654"
                                 y3="-1.177158"
                                 z3="-2.592652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.832669"
                                 y3="1.443917"
                                 z3="-1.105262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.985654"
                                 y3="-0.339014"
                                 z3="-1.316876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.439016"
                                 y3="0.420715"
                                 z3="0.270436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H22O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.18779999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O8/c1-9(19)25-11-7-18(26-10(2)20)8-17(3,4)13(11)12(15(21)23-5)14(18)16(22)24-6/h7,13H,8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,17,18,24,26,16,11,22,21,15,13,10,14,19,20,9,12,8,7,5,6,3,4,2,1/E:(3,4)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:48OOOOO1O1O1O1CCCCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s11;s10;s12s13;s2s10;s12s15;s9;s9;s3s5s13;s4s6s14;s1s7;s2s8;s21;s3;s22;s4;s10;s11;s11;s16;s17;s17;s17;s18;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2134413 0.1941678 0.1341869</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= 20100 NPrTT= 102990 LenC2= 17440 LenP2D= 53682.</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= 304 RedAO= T EigKep= 7.21D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48.</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">-1298.64697810903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.79427024232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147292133282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.84928745656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055017214247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.07364539147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.775642065092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.24397352286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.170328131394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.25861234755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014638824687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28489348339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026281135837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28735271674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002459233350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28753020185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177485108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28754992325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019721399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28776843966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218516411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28776988031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001440653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28776861523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001265080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28777168170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003066476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28777186397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28777186963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28777187006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28777187002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.28777187017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</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">-1299.28777187</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">1.293360821328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.161998765832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.008520420766e+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=      300046 IEndB=      300046 NGot=   939524096 MDV=   939333411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333411 LenY=   939240554</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523308 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 3.84D+02 6.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.47D+02 6.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 9.65D-01 8.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 4.25D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 4.29D-08 1.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 7.78D-12 2.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.78D-15 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 690 with 147 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 222.11 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">243.202 -11.267 245.303 1.607 -8.143 177.834</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.355 -26.093 436.126 22.308 -32.673 322.032</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">PT9526.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:40:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.82737 -18.81375 -18.81357 -18.80668 -18.77375 -18.76466 -18.76318 -18.76150 -10.04433 -10.03757 -10.03480 -10.03468 -9.99822 -9.97196 -9.95510 -9.94659 -9.94492 -9.93788 -9.93292 -9.92775 -9.91611 -9.90931 -9.90864 -9.90595 -9.88667 -9.88598 -1.02431 -1.01487 -1.01186 -1.00682 -0.95306 -0.94042 -0.93328 -0.93082 -0.82619 -0.73822 -0.72575 -0.72087 -0.69063 -0.68449 -0.66512 -0.65698 -0.62469 -0.62030 -0.60225 -0.59082 -0.57275 -0.53726 -0.50125 -0.49649 -0.48956 -0.47557 -0.46116 -0.45262 -0.44426 -0.43945 -0.42861 -0.42798 -0.42678 -0.41851 -0.41505 -0.41195 -0.40851 -0.40288 -0.40207 -0.39889 -0.38919 -0.37835 -0.37432 -0.37078 -0.36698 -0.36304 -0.36153 -0.36108 -0.35906 -0.35054 -0.34144 -0.33618 -0.33378 -0.32939 -0.32182 -0.31345 -0.31235 -0.30921 -0.30507 -0.29462 -0.28844 -0.28629 -0.26632 -0.26198 -0.25364 -0.24926 -0.23825 -0.23409 -0.22959 -0.22340 -0.21083</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.09766 -0.06661 -0.05211 -0.04621 -0.01270 0.02110 0.03149 0.04350 0.05371 0.06180 0.08341 0.08732 0.09235 0.09556 0.10136 0.10839 0.11348 0.11475 0.12201 0.12657 0.12771 0.13841 0.14057 0.14203 0.14362 0.14800 0.15787 0.15881 0.16215 0.16402 0.16622 0.16844 0.17009 0.17357 0.17555 0.17920 0.18244 0.18309 0.18882 0.19326 0.20219 0.20663 0.21099 0.21518 0.21640 0.22708 0.23001 0.23574 0.23628 0.24335 0.24841 0.25124 0.25401 0.25832 0.25919 0.26554 0.26924 0.27735 0.28186 0.28426 0.29141 0.29192 0.29764 0.30869 0.31624 0.32124 0.32909 0.33123 0.33540 0.33947 0.34611 0.36494 0.37029 0.37789 0.38065 0.38105 0.38748 0.39444 0.40081 0.41184 0.41352 0.42445 0.43230 0.43515 0.45045 0.45764 0.47099 0.47617 0.48868 0.49239 0.50059 0.50510 0.51208 0.51674 0.52303 0.53454 0.55153 0.55196 0.56412 0.58128 0.59093 0.59882 0.60210 0.61667 0.63425 0.64465 0.65245 0.67088 0.67725 0.69283 0.69553 0.70643 0.71952 0.72650 0.73441 0.74870 0.75451 0.77677 0.78165 0.78985 0.80345 0.81852 0.82592 0.83283 0.83953 0.84748 0.85670 0.86234 0.87631 0.88945 0.89288 0.90971 0.91630 0.92876 0.94209 0.95107 0.96529 0.97303 0.99092 1.00358 1.00802 1.02549 1.04119 1.04735 1.05458 1.05710 1.06453 1.07341 1.07770 1.08217 1.09490 1.10707 1.11631 1.11886 1.12446 1.15136 1.15974 1.16569 1.18072 1.18498 1.19173 1.21773 1.24836 1.25544 1.28643 1.29374 1.32770 1.34662 1.36983 1.39519 1.41015 1.45231 1.60437 1.64008 1.65873 1.70079 1.72220 1.73393 1.74783 1.77635 1.87049 22.32405 22.36480 22.38000 22.47709 22.50551 22.50743 22.54039 22.55731 22.59370 22.60682 22.60829 22.62241 22.65522 22.66262 22.68926 22.71165 22.74794 22.79642 41.49759 41.50501 41.51254 41.52281 41.52521 41.54485 41.56225 41.59793</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.308689 -0.272179 -0.284147 -0.253491 -0.237409 -0.206774 -0.231730 -0.211095 0.388161 -0.547117 -0.569925 0.160222 0.181285 0.213761 0.358643 -0.340810 -0.767496 -0.765076 0.095910 0.105124 0.280952 0.264020 -0.771363 -0.499415 -0.765021 -0.499828 0.317432 0.248783 0.278847 0.319264 0.219465 0.242185 0.213645 0.217427 0.218649 0.238873 0.244869 0.261856 0.250848 0.243048 0.232222 0.246361 0.259625 0.251400 0.253240 0.240388 0.254854 0.230204</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.308689 -0.272179 -0.284147 -0.253491 -0.237409 -0.206774 -0.231730 -0.211095 0.388161 -0.229684 -0.042295 0.160222 0.181285 0.213761 0.358643 -0.021547 -0.092201 -0.090126 0.095910 0.105124 0.280952 0.264020 -0.013790 0.222216 -0.000755 0.225618</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">-9.89873697e-02 -1.10192598e+00 1.08727940e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43202462e+02 -1.12672401e+01 2.45302568e+02 1.60709564e+00 -8.14344864e+00 1.77834163e+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">-55.6021 -44.5550 -3.7854 0.0005 0.0007 0.0007 3.0753 10.1103 31.0478</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">-55.6003 -44.5440 31.0386 34.4924 41.0030 51.6935 57.5278 66.2552 68.1879 74.1125 82.5152 90.5010 104.3424 113.7796 117.2605 123.7249 158.7823 170.5936 189.6657 197.8278 201.6076 229.1557 234.1131 244.9648 265.5944 275.6401 276.6457 279.5687 286.6670 303.7307 331.6523 338.6666 372.0000 376.9496 425.1855 455.1376 463.3833 475.8924 497.7521 507.1796 529.3153 565.7374 577.1367 583.7147 605.6474 667.3635 672.5823 683.1659 700.7451 714.0815 743.4789 759.4603 794.9852 807.9450 810.6861 830.0720 870.6519 882.1450 897.2146 915.3726 936.2245 938.9364 956.1801 966.9839 982.7591 997.7924 1007.1257 1015.1862 1025.2508 1044.5858 1046.8029 1050.3052 1065.3974 1107.8223 1112.7310 1114.9607 1129.3260 1147.8109 1148.9927 1150.1180 1162.2874 1184.3558 1188.5355 1193.2257 1208.9537 1231.4411 1247.1285 1267.7928 1293.0123 1303.9452 1323.4927 1380.3148 1385.4984 1385.6972 1398.4879 1418.8851 1424.3278 1451.7021 1452.3263 1453.9830 1454.2170 1457.6027 1457.7869 1463.3508 1463.6950 1464.1345 1471.0936 1474.9942 1481.7797 1491.9311 1604.8933 1613.3197 1628.7495 1644.9803 1656.0813 1664.5453 2973.2448 2976.9430 3003.7797 3005.3234 3007.9477 3008.5970 3021.0357 3065.1115 3071.4446 3077.8957 3082.7864 3094.6407 3096.4910 3098.2355 3105.2443 3110.0191 3110.5212 3140.9715 3142.1772 3148.6028 3150.2111 3243.4587</array>
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               <property>
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         </module>
      </module>
   </module>
</module>
