<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-2017</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)</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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.42647"
                        y3="-0.71148"
                        z3="1.35453"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.57345"
                        y3="0.29329"
                        z3="-1.1502"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.04567"
                        y3="-1.08397"
                        z3="-1.70223"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.57887"
                        y3="0.54001"
                        z3="0.95315"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.73109"
                        y3="2.05832"
                        z3="0.74916"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.98743"
                        y3="-0.09651"
                        z3="-1.3780"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.11756"
                        y3="3.31586"
                        z3="0.34878"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.27139"
                        y3="-2.59665"
                        z3="-0.61535"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.77566"
                        y3="2.3174"
                        z3="-0.48591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.17548"
                        y3="-1.99847"
                        z3="-0.71171"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.57786"
                        y3="-1.76605"
                        z3="0.7129"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.74035"
                        y3="1.5973"
                        z3="-0.18154"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.93764"
                        y3="0.08478"
                        z3="-0.4274"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.41113"
                        y3="1.92535"
                        z3="0.52669"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16167"
                        y3="-0.87304"
                        z3="-0.84859"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.65775"
                        y3="-0.62953"
                        z3="-0.90783"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.11831"
                        y3="-2.06326"
                        z3="-1.8102"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.18394"
                        y3="-1.23833"
                        z3="0.73232"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.21765"
                        y3="1.22453"
                        z3="-0.15423"/>
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                        id="a20"
                        x3="-4.24772"
                        y3="-0.18289"
                        z3="0.38828"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.52306"
                        y3="-0.87475"
                        z3="-0.45614"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.21396"
                        y3="-1.75366"
                        z3="0.04485"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.53743"
                        y3="-0.98673"
                        z3="1.95595"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.33093"
                        y3="-0.02397"
                        z3="0.78399"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.95261"
                        y3="-0.46147"
                        z3="-1.91209"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.74445"
                        y3="-0.26508"
                        z3="-0.4571"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.71831"
                        y3="-0.3926"
                        z3="1.99961"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.0946"
                        y3="0.89549"
                        z3="0.61241"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.81979"
                        y3="0.62176"
                        z3="-1.73859"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.87749"
                        y3="1.27964"
                        z3="-0.49162"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.91975"
                        y3="3.08895"
                        z3="0.73269"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7335"
                        y3="-2.97054"
                        z3="-0.72135"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.72487"
                        y3="-2.63265"
                        z3="1.38786"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.83832"
                        y3="2.17892"
                        z3="-1.12716"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.37299"
                        y3="-0.39531"
                        z3="0.48596"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.46691"
                        y3="1.69166"
                        z3="1.61852"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.79137"
                        y3="-1.04428"
                        z3="-1.94179"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.62119"
                        y3="-3.05087"
                        z3="-1.84063"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.53076"
                        y3="-1.80877"
                        z3="-2.80635"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.51054"
                        y3="1.91392"
                        z3="-0.66986"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.77481"
                        y3="-1.35593"
                        z3="0.98043"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.04836"
                        y3="-2.44444"
                        z3="0.2783"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.04299"
                        y3="-1.25147"
                        z3="2.88823"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.90675"
                        y3="-0.97091"
                        z3="-2.87347"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.21872"
                        y3="0.00213"
                        z3="-1.39953"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.22321"
                        y3="-0.19147"
                        z3="2.94029"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.12684"
                        y3="1.39284"
                        z3="1.5719"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.63397"
                        y3="1.86869"
                        z3="0.40135"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.7243"
                        y3="0.21934"
                        z3="-2.27095"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.79569"
                        y3="3.85675"
                        z3="0.82293"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.45124"
                        y3="0.97162"
                        z3="-2.55024"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.44696"
                        y3="-2.08487"
                        z3="-0.81265"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.67583"
                        y3="3.82916"
                        z3="0.44043"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.97277"
                        y3="3.57346"
                        z3="0.98835"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.28466"
                        y3="2.45168"
                        z3="1.54327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2299999999997</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/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,27,25,23,28,26,22,17,30,24,15,18,10,21,20,16,13,12,14,11,19,8,6,5,7,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:55OOOOOOOOOCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s5;s6s12;s7s12;s10;s2s13;s3s10;s11;s2s4s14;s1s15;s3s18;s8s16;s18;s4;s15;s21s24;s23s24;s20;s25;s9s28s29;s9;s10;s11;s12;s13;s14;s16;s17;s17;s19;s22;s22;s23;s25;s26;s27;s28;s5;s6;s7;s29;s8;s31;s31;s31;/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-14872.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=000181861.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000181861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 20 16 19 17 21 19 24 12 48 13 49 14 50 22 52 30 31 11 15 17 32 18 33 13 14 34 16 35 19 36 20 25 22 37 38 39 21 23 40 28 26 41 42 27 43 26 27 29 44 45 46 30 47 30 51 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.498 1.3739 1.4443 1.4092 1.4564 1.3673 1.4501 1.3799 1.4354 0.986 1.4278 0.983 1.4323 0.9886 1.4265 0.9902 1.3725 1.4495 1.5623 1.5026 1.5259 1.1209 1.4906 1.1082 1.545 1.5414 1.1145 1.5425 1.1199 1.5425 1.118 1.419 1.3878 1.5389 1.122 1.1061 1.1078 1.4076 1.4066 1.1141 1.3894 1.4065 1.1074 1.1081 1.3899 1.0931 1.3937 1.4103 1.3984 1.089 1.0884 1.0864 1.4069 1.0812 1.411 1.0862 1.0977 1.094 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">11 16 17 19 12 13 14 22 30 11 11 11 15 15 17 1 1 1 10 10 18 5 5 5 13 13 14 6 6 6 12 12 16 7 7 7 12 12 19 10 10 20 2 2 2 13 13 22 3 3 3 10 10 38 11 11 21 2 2 2 4 4 14 1 1 15 3 3 18 8 8 8 16 16 41 18 18 27 4 4 26 15 15 29 21 21 24 23 23 24 20 20 30 25 25 30 9 9 28 9 9 9 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">20 19 21 24 48 49 50 52 31 15 17 32 17 32 32 10 18 33 18 33 33 13 14 34 14 34 34 12 16 35 16 35 35 12 19 36 19 36 36 20 25 25 13 22 37 22 37 37 10 38 39 38 39 39 21 23 23 4 14 40 14 40 40 15 28 28 18 26 26 16 41 42 41 42 42 27 43 43 26 27 27 29 44 44 24 45 45 24 46 46 30 47 47 30 51 51 28 29 29 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">107.9538 119.55 116.8674 119.8475 109.972 111.5409 109.3306 109.6893 118.101 102.8681 113.4373 109.105 114.8925 108.7846 107.5707 106.1773 105.9586 102.3851 114.9779 112.8487 113.139 109.2371 103.2339 108.7758 113.0521 111.3864 110.7674 108.9128 110.1166 101.6967 113.3889 109.8475 112.2135 109.0444 103.1602 109.5408 111.5738 111.1749 112.0097 108.9453 131.7564 119.286 112.2917 110.7392 99.8429 112.6282 111.0623 109.5606 115.3604 105.748 100.7428 111.6597 112.3107 110.3479 121.2988 120.296 118.1953 109.8155 114.6389 104.0089 102.6031 111.466 114.4739 112.9339 123.3354 123.7154 123.3988 114.2133 122.3875 109.6157 109.9503 103.1005 112.0253 111.6323 110.152 121.2683 119.0807 119.6443 124.087 113.2052 122.6538 119.2134 120.9167 119.8699 116.9749 119.9814 123.0422 118.4981 121.7511 119.7404 115.1207 121.222 123.6556 119.7464 121.1497 119.1036 124.5653 112.5176 122.9169 101.7454 110.252 110.2476 111.087 111.1251 111.94</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">20 20 20 11 11 19 19 19 16 16 16 21 21 21 17 17 24 24 24 19 19 48 48 48 49 49 49 50 50 50 52 52 52 31 31 30 30 30 15 15 15 17 17 17 32 32 32 11 11 17 17 32 32 11 11 11 15 15 15 32 32 32 1 1 10 10 33 33 5 5 5 14 14 14 34 34 34 5 5 5 13 13 13 34 34 34 6 6 6 12 12 12 35 35 35 7 7 7 12 12 12 36 36 36 10 10 25 25 10 10 20 20 2 2 2 13 13 13 37 37 37 11 11 23 23 11 11 21 21 1 1 15 15 3 3 18 18 18 18 43 43 4 4 27 27 4 4 26 26 15 15 44 44 20 20 47 47 25 25 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">11 11 11 20 20 16 16 16 19 19 19 17 17 17 21 21 19 19 19 24 24 12 12 12 13 13 13 14 14 14 22 22 22 30 30 31 31 31 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 28 28 28 28 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">10 18 33 15 28 13 22 37 4 14 40 10 38 39 18 26 2 14 40 26 27 13 14 34 12 16 35 12 19 36 16 41 42 28 29 53 54 55 1 18 33 1 18 33 1 18 33 20 25 20 25 20 25 3 38 39 3 38 39 3 38 39 21 23 21 23 21 23 6 16 35 6 16 35 6 16 35 7 19 36 7 19 36 7 19 36 2 22 37 2 22 37 2 22 37 2 4 40 2 4 40 2 4 40 1 28 1 28 29 44 29 44 8 41 42 8 41 42 8 41 42 3 26 3 26 27 43 27 43 30 47 30 47 24 45 24 45 24 46 24 46 21 45 21 45 23 46 23 46 30 51 30 51 9 29 9 29 9 28 9 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">-10.3925 112.3088 -128.9242 6.6498 -174.7301 -51.2561 75.6045 -168.9885 -71.0157 43.8459 169.5908 42.8148 -81.1059 163.982 -18.6504 161.1068 -68.6473 169.0331 46.0722 15.5833 -167.0336 57.7222 178.2599 -64.0512 -68.4526 56.464 175.6069 -66.0052 175.2968 55.8655 -65.0659 58.5006 175.9376 0.9447 -179.2272 179.527 61.5961 -62.5002 9.9842 -106.8207 121.3658 134.7079 17.9029 -113.9106 -105.4001 137.7949 5.9814 -6.4107 174.9067 -130.1751 51.1423 109.2043 -69.4783 -41.6278 79.1297 -156.3029 76.3256 -162.9169 -38.3495 -162.3892 -41.6317 82.9357 -111.6382 63.0019 5.2911 179.9311 136.9666 -48.3934 -80.8642 156.1592 29.7153 164.8048 41.8282 -84.6157 39.3193 -83.6573 149.8988 79.7013 -167.002 -41.1749 -162.3996 -49.103 76.7242 -36.5815 76.7151 -157.4578 -116.7408 117.4193 -5.8945 5.5698 -120.2701 116.4161 130.7529 4.913 -118.4008 125.235 -115.7719 5.1435 8.3118 127.3049 -111.7797 -117.0538 1.9393 122.8548 0.1286 -178.4855 179.0019 0.3878 178.362 -1.5262 -0.2094 179.9024 69.0469 -53.2915 -177.3628 -164.2787 73.3829 -50.6884 -40.1324 -162.4708 73.4579 -6.0235 174.2387 179.2272 -0.5106 -174.6442 4.4158 0.1598 179.2198 -178.8744 1.5885 -0.4022 -179.9393 179.9581 0.3958 -0.2818 -179.8442 0.9556 179.7784 -178.0991 0.7236 178.6149 -1.8373 1.4718 -178.9804 -179.2485 1.9044 -1.8227 179.3303 0.0864 179.8598 179.9759 -0.2508 -179.9212 0.268 -0.3967 179.7925 -179.953 -0.1217 0.269 -179.8997</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27495 NPrTT= 141438 LenC2= 20750 LenP2D= 62610.</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= 358 RedAO= T EigKep= 4.02D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 330</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="325">2.89061 2.66266 2.82924 2.75170 2.79243 2.65377 2.78052 2.67189 2.76670 1.87742 2.79303 1.87650 2.76300 1.87399 2.75930 1.87631 2.65278 2.76723 2.95804 2.88145 2.90271 2.09725 2.86371 2.08277 2.90580 2.89812 2.10150 2.92500 2.08935 2.91632 2.09584 2.66241 2.65852 2.90896 2.09346 2.09704 2.08181 2.68039 2.67971 2.08567 2.65489 2.67457 2.09479 2.08622 2.65347 2.07059 2.66745 2.67891 2.66809 2.07113 2.06502 2.06565 2.68434 2.06382 2.68540 2.06608 2.07847 2.09279 2.09296 1.85083 2.05144 1.99396 2.06525 1.87624 1.90287 1.87837 1.88595 2.05178 1.78467 1.95293 1.91322 2.02708 1.91741 1.86702 1.83731 1.89567 1.81004 1.97920 1.97635 1.95152 1.93859 1.85720 1.92463 1.91854 1.91611 1.90783 1.92398 1.96231 1.79813 1.92499 1.90470 1.94573 1.94517 1.86375 1.93604 1.93501 1.87906 1.90510 1.90149 2.30097 2.07940 1.95065 1.93391 1.77758 1.97614 1.92234 1.89220 1.97374 1.88750 1.82378 1.92486 1.94529 1.90482 2.12897 2.09703 2.05443 1.95979 1.98673 1.82057 1.84747 1.92793 1.92286 1.97277 2.15582 2.15439 2.13972 2.01722 2.12623 1.94715 1.94846 1.84216 1.92076 1.90035 1.90244 2.12639 2.07105 2.08521 2.16578 2.00657 2.11070 2.08496 2.11268 2.08553 2.07075 2.07085 2.14157 2.07738 2.12535 2.08023 2.03311 2.10254 2.14748 2.09612 2.12183 2.06523 2.15929 2.00552 2.11837 1.83514 1.94267 1.94315 1.91480 1.91458 1.91213 -0.34832 1.77678 -2.42839 0.20472 -2.95747 -0.64547 1.57625 -2.69719 -1.20702 0.89174 2.98813 0.88390 -1.25298 3.00262 -0.35691 2.77729 -1.19980 2.90570 0.82445 0.16833 -2.99121 0.73754 2.82524 -1.39073 -1.30262 0.85305 2.94994 -0.99224 -3.10787 1.10129 -1.09668 1.06054 3.12512 0.00760 -3.12997 3.13865 1.06653 -1.07241 0.35291 -1.71702 2.31841 2.53414 0.46421 -1.78355 -1.68072 2.53255 0.28478 -0.24408 2.95476 -2.37547 0.82337 1.78653 -1.29782 -0.93411 1.18179 -2.98277 1.10577 -3.06152 -0.94289 -3.02968 -0.91378 1.20484 -1.99705 1.06300 0.03889 3.09894 2.29930 -0.92383 -0.94145 -3.11867 1.02144 -2.99215 1.11382 -1.02926 1.19177 -0.98544 -3.12852 1.23256 -2.97708 -0.89430 -2.94994 -0.87640 1.20638 -0.84568 1.22787 -2.97254 -2.50460 1.57984 -0.54195 -0.34949 -2.54824 1.61316 1.76938 -0.42937 -2.55115 2.03661 -2.08570 -0.00112 -0.08546 2.07541 -2.12318 -2.15253 0.00835 2.09294 0.03156 -3.08946 3.12433 0.00331 3.07976 -0.06651 0.00016 3.13707 1.00714 -1.16569 3.03329 -3.06839 1.04196 -1.04225 -0.92977 -3.10260 1.09637 -0.11219 3.03725 3.10904 -0.02470 -3.04376 0.06240 0.01971 3.12588 -3.12133 0.03107 -0.00245 -3.13323 -3.13011 0.00467 0.00415 3.13893 0.00563 3.12470 -3.10025 0.01881 -3.13821 0.01049 0.02236 -3.11213 3.13170 0.01204 -0.02723 3.13630 -0.00426 3.13370 -3.14125 -0.00329 -3.13913 -0.00181 -0.00865 3.12867 -3.14034 0.00517 0.00477 -3.13291</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000038 0.000006 0.006105 0.001503</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">-1.091909e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 20 16 19 17 21 19 24 12 48 13 49 14 50 22 52 30 31 11 15 17 32 18 33 13 14 34 16 35 19 36 20 25 22 37 38 39 21 23 40 28 26 41 42 27 43 26 27 29 44 45 46 30 47 30 51 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.5296 1.4091 1.4972 1.4561 1.4777 1.4044 1.4714 1.4139 1.4641 0.9935 1.478 0.993 1.4621 0.9917 1.4602 0.9929 1.4038 1.4644 1.5653 1.5248 1.536 1.1098 1.5155 1.1022 1.5377 1.5336 1.1121 1.5478 1.1056 1.5433 1.1091 1.4089 1.4068 1.5393 1.1078 1.1097 1.1016 1.4184 1.418 1.1037 1.4049 1.4153 1.1085 1.104 1.4042 1.0957 1.4116 1.4176 1.4119 1.096 1.0928 1.0931 1.4205 1.0921 1.4211 1.0933 1.0999 1.1075 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">11 16 17 19 12 13 14 22 30 11 11 11 15 15 17 1 1 1 10 10 18 5 5 5 13 13 14 6 6 6 12 12 16 7 7 7 12 12 19 10 10 20 2 2 2 13 13 22 3 3 3 10 10 38 11 11 21 2 2 2 4 4 14 1 1 15 3 3 18 8 8 8 16 16 41 18 18 27 4 4 26 15 15 29 21 21 24 23 23 24 20 20 30 25 25 30 9 9 28 9 9 9 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">20 19 21 24 48 49 50 52 31 15 17 32 17 32 32 10 18 33 18 33 33 13 14 34 14 34 34 12 16 35 16 35 35 12 19 36 19 36 36 20 25 25 13 22 37 22 37 37 10 38 39 38 39 39 21 23 23 4 14 40 14 40 40 15 28 28 18 26 26 16 41 42 41 42 42 27 43 43 26 27 27 29 44 44 24 45 45 24 46 46 30 47 47 30 51 51 28 29 29 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">106.036 117.5355 114.2491 118.3283 107.5085 109.0233 107.6259 108.0562 117.5596 102.2481 111.8905 109.6144 116.1554 109.8499 106.983 105.2645 108.6212 103.7101 113.3904 113.2424 111.8138 111.0775 106.4016 110.2769 109.9314 109.7815 109.3071 110.2339 112.4269 103.0258 110.2927 109.1285 111.4931 111.448 106.7875 110.9264 110.8683 107.6621 109.1543 108.9407 131.8433 119.1401 111.7662 110.8007 101.8422 113.2302 110.1389 108.4184 113.0827 108.1497 104.4944 110.2821 111.4642 109.1358 121.9836 120.1494 117.7102 112.2881 113.8275 104.3147 105.8545 110.4608 110.1706 113.0282 123.5215 123.4391 122.5974 115.5757 121.8255 111.5653 111.6393 105.5498 110.0443 108.8854 109.0012 121.8317 118.6623 119.4753 124.0899 114.9676 120.9344 119.4591 121.0449 119.4954 118.6436 118.6536 122.7016 119.0263 121.7735 119.188 116.4874 120.4675 123.042 120.0998 121.573 118.3269 123.7183 114.9076 121.3736 105.1463 111.3066 111.3347 109.7087 109.6963 109.5579</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">20 20 20 11 11 19 19 19 16 16 16 21 21 21 17 17 24 24 24 19 19 48 48 48 49 49 49 50 50 50 52 52 52 31 31 30 30 30 15 15 15 17 17 17 32 32 32 11 11 17 17 32 32 11 11 11 15 15 15 32 32 32 1 1 10 10 33 33 5 5 5 14 14 14 34 34 34 5 5 5 13 13 13 34 34 34 6 6 6 12 12 12 35 35 35 7 7 7 12 12 12 36 36 36 10 10 25 25 10 10 20 20 2 2 2 13 13 13 37 37 37 11 11 23 23 11 11 21 21 1 1 15 15 3 3 18 18 18 18 43 43 4 4 27 27 4 4 26 26 15 15 44 44 20 20 47 47 25 25 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">11 11 11 20 20 16 16 16 19 19 19 17 17 17 21 21 19 19 19 24 24 12 12 12 13 13 13 14 14 14 22 22 22 30 30 31 31 31 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 28 28 28 28 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">10 18 33 15 28 13 22 37 4 14 40 10 38 39 18 26 2 14 40 26 27 13 14 34 12 16 35 12 19 36 16 41 42 28 29 53 54 55 1 18 33 1 18 33 1 18 33 20 25 20 25 20 25 3 38 39 3 38 39 3 38 39 21 23 21 23 21 23 6 16 35 6 16 35 6 16 35 7 19 36 7 19 36 7 19 36 2 22 37 2 22 37 2 22 37 2 4 40 2 4 40 2 4 40 1 28 1 28 29 44 29 44 8 41 42 8 41 42 8 41 42 3 26 3 26 27 43 27 43 30 47 30 47 24 45 24 45 24 46 24 46 21 45 21 45 23 46 23 46 30 51 30 51 9 29 9 29 9 28 9</array>
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                               delimiter="|"
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                     </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>
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                                 id="a1"
                                 x3="-3.42647"
                                 y3="-0.711476"
                                 z3="1.354531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.573446"
                                 y3="0.293285"
                                 z3="-1.150203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.045671"
                                 y3="-1.083966"
                                 z3="-1.702229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.57887"
                                 y3="0.540009"
                                 z3="0.953148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.731086"
                                 y3="2.058324"
                                 z3="0.749156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.987434"
                                 y3="-0.096506"
                                 z3="-1.377996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.11756"
                                 y3="3.315863"
                                 z3="0.348781">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.271391"
                                 y3="-2.59665"
                                 z3="-0.615351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.775659"
                                 y3="2.317401"
                                 z3="-0.485912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.175478"
                                 y3="-1.998468"
                                 z3="-0.711706">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.577857"
                                 y3="-1.766053"
                                 z3="0.712904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.740354"
                                 y3="1.597301"
                                 z3="-0.181544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.937635"
                                 y3="0.084779"
                                 z3="-0.427403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.411134"
                                 y3="1.925353"
                                 z3="0.526687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.161671"
                                 y3="-0.873036"
                                 z3="-0.84859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.657746"
                                 y3="-0.629531"
                                 z3="-0.907832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.118306"
                                 y3="-2.063265"
                                 z3="-1.810199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.183939"
                                 y3="-1.238332"
                                 z3="0.732317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.217648"
                                 y3="1.224534"
                                 z3="-0.154234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.247722"
                                 y3="-0.182894"
                                 z3="0.388284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.523061"
                                 y3="-0.874748"
                                 z3="-0.456139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.213964"
                                 y3="-1.753661"
                                 z3="0.044848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.537429"
                                 y3="-0.986725"
                                 z3="1.955954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.330928"
                                 y3="-0.023966"
                                 z3="0.783987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.952606"
                                 y3="-0.46147"
                                 z3="-1.912093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.74445"
                                 y3="-0.265079"
                                 z3="-0.457102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.718306"
                                 y3="-0.392604"
                                 z3="1.999609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.094605"
                                 y3="0.895493"
                                 z3="0.612408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.819793"
                                 y3="0.621757"
                                 z3="-1.738585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.877487"
                                 y3="1.279637"
                                 z3="-0.491624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.91975"
                                 y3="3.088948"
                                 z3="0.732689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.733501"
                                 y3="-2.97054"
                                 z3="-0.72135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.724871"
                                 y3="-2.632649"
                                 z3="1.387861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.838318"
                                 y3="2.178923"
                                 z3="-1.12716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.372987"
                                 y3="-0.39531"
                                 z3="0.485958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.46691"
                                 y3="1.691664"
                                 z3="1.618517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.791374"
                                 y3="-1.04428"
                                 z3="-1.94179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.621188"
                                 y3="-3.050871"
                                 z3="-1.84063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.530763"
                                 y3="-1.808773"
                                 z3="-2.806348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.510536"
                                 y3="1.913916"
                                 z3="-0.669858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.774808"
                                 y3="-1.355933"
                                 z3="0.980428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.048363"
                                 y3="-2.444441"
                                 z3="0.278302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.042985"
                                 y3="-1.251473"
                                 z3="2.88823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.906746"
                                 y3="-0.970909"
                                 z3="-2.873472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.218719"
                                 y3="0.002133"
                                 z3="-1.399532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.223209"
                                 y3="-0.191473"
                                 z3="2.940288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.12684"
                                 y3="1.39284"
                                 z3="1.571902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.633969"
                                 y3="1.868694"
                                 z3="0.401347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.724302"
                                 y3="0.219338"
                                 z3="-2.270948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.795688"
                                 y3="3.856752"
                                 z3="0.822933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.451243"
                                 y3="0.971618"
                                 z3="-2.55024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.446961"
                                 y3="-2.084873"
                                 z3="-0.812646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.675827"
                                 y3="3.829155"
                                 z3="0.440425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.972768"
                                 y3="3.573457"
                                 z3="0.988349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.28466"
                                 y3="2.451677"
                                 z3="1.543272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,27,25,23,28,26,22,17,30,24,15,18,10,21,20,16,13,12,14,11,19,8,6,5,7,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:55OOOOOOOOOCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s5;s6s12;s7s12;s10;s2s13;s3s10;s11;s2s4s14;s1s15;s3s18;s8s16;s18;s4;s15;s21s24;s23s24;s20;s25;s9s28s29;s9;s10;s11;s12;s13;s14;s16;s17;s17;s19;s22;s22;s23;s25;s26;s27;s28;s5;s6;s7;s29;s8;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3237310 0.0585983 0.0546941</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.77775 -18.77587 -18.76769 -18.74832 -10.01573 -9.97072 -9.97009 -9.97000 -9.96836 -9.96723 -9.96617 -9.96427 -9.96343 -9.96043 -9.95612 -9.94586 -9.94004 -9.93233 -9.91107 -9.91040 -9.90461 -9.90367 -9.90115 -9.90015 -9.89923 -9.88950 -1.02108 -0.99429 -0.98378 -0.97906 -0.97503 -0.96185 -0.95622 -0.94167 -0.92975 -0.79229 -0.77968 -0.75586 -0.72959 -0.72413 -0.70222 -0.69551 -0.67937 -0.67509 -0.64471 -0.63609 -0.62023 -0.60960 -0.58950 -0.57985 -0.57091 -0.55357 -0.53134 -0.52657 -0.52210 -0.50587 -0.49986 -0.49650 -0.47582 -0.46980 -0.46598 -0.46439 -0.45680 -0.45123 -0.43864 -0.43006 -0.42593 -0.41944 -0.41791 -0.41569 -0.41149 -0.40423 -0.40277 -0.40071 -0.39460 -0.39082 -0.38581 -0.38014 -0.37765 -0.36714 -0.36173 -0.35371 -0.34958 -0.34338 -0.33944 -0.32885 -0.32470 -0.31824 -0.31138 -0.30876 -0.30561 -0.30394 -0.29995 -0.29554 -0.28208 -0.28021 -0.27938 -0.26709 -0.26423 -0.26025 -0.25319 -0.24923 -0.23694 -0.22497 -0.21475 -0.20656 -0.20483 -0.19226 -0.17327</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.04567 -0.03272 -0.02697 -0.01422 0.02139 0.03133 0.04164 0.04333 0.04725 0.05185 0.05627 0.06728 0.07515 0.07985 0.08438 0.09235 0.09787 0.09963 0.10280 0.10783 0.11384 0.11518 0.11922 0.12334 0.12851 0.13014 0.13396 0.14400 0.14507 0.14798 0.15158 0.15716 0.15938 0.16629 0.16962 0.17281 0.17380 0.17743 0.18220 0.18799 0.19111 0.19595 0.19880 0.20522 0.20817 0.21652 0.21752 0.22358 0.22690 0.22736 0.23000 0.23171 0.23663 0.24220 0.24927 0.25198 0.26350 0.26560 0.27291 0.28682 0.29024 0.29579 0.30157 0.30432 0.30739 0.30877 0.31782 0.32155 0.32526 0.32836 0.33413 0.34210 0.34387 0.34879 0.35225 0.35853 0.35931 0.36283 0.36712 0.36840 0.37140 0.37406 0.38054 0.38316 0.38520 0.38839 0.39227 0.39583 0.40446 0.40845 0.41068 0.41429 0.41608 0.42084 0.42252 0.43329 0.43819 0.44470 0.44531 0.45354 0.45475 0.45793 0.46173 0.47476 0.47821 0.48031 0.48897 0.49662 0.50111 0.51282 0.52716 0.53895 0.54726 0.55749 0.55871 0.56993 0.58147 0.59218 0.60399 0.61209 0.61496 0.63369 0.63573 0.64158 0.64627 0.64888 0.65492 0.66317 0.66862 0.68214 0.69776 0.70607 0.71737 0.72488 0.73297 0.74300 0.76478 0.77225 0.77464 0.79038 0.79389 0.80930 0.82155 0.83956 0.84499 0.85616 0.85978 0.86505 0.86725 0.87484 0.88219 0.90217 0.90624 0.91879 0.92309 0.92892 0.93976 0.94096 0.94683 0.95779 0.96473 0.96938 0.97579 0.98157 0.99002 1.00276 1.01288 1.01984 1.02815 1.04116 1.04532 1.06512 1.07004 1.07174 1.08086 1.08880 1.09715 1.11033 1.11578 1.12024 1.12977 1.14323 1.15174 1.16444 1.17728 1.17901 1.18642 1.19485 1.20999 1.21308 1.22920 1.25256 1.25317 1.26082 1.27034 1.29979 1.33051 1.34544 1.39224 1.41063 1.45723 1.48071 1.49113 1.53475 1.61195 1.67122 1.71849 1.75748 1.77099 1.80496 1.82423 1.87318 1.92617 22.29446 22.34004 22.39385 22.50055 22.51809 22.52404 22.53185 22.54618 22.55963 22.58527 22.59434 22.60472 22.61592 22.62971 22.64433 22.64847 22.69424 22.71159 22.73483 22.73851 22.80236 22.80785 41.45397 41.50169 41.51502 41.54107 41.55111 41.55368 41.57263 41.60132 41.61986</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7820</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.2915 -177.3398 -172.0555</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.6589 -8.2108 4.1870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9374 -6.1109 -0.8265 12.6589 -8.2108 4.1870</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.2932 8.2235 47.6789 -81.3233 121.8708 39.2059 -4.7341 -15.1093 40.8581 -62.7294</array>
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                  </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>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="0.931021">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.144339"
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                              <property dictRef="g:atomicType">
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                                 y3="-0.854817"
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                                 y3="-2.27213"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="3.123233"
                                 y3="1.241866"
                                 z3="-0.255001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a20"
                                 x3="-4.282991"
                                 y3="-0.275682"
                                 z3="0.426045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="-0.594203"
                                 y3="-0.956024"
                                 z3="-0.476284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.271351"
                                 y3="-1.890925"
                                 z3="-0.167097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-0.58551"
                                 y3="-1.088431"
                                 z3="1.947689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="1.270605"
                                 y3="-0.034747"
                                 z3="0.782552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.781767"
                                 y3="-0.28465"
                                 z3="-1.950011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.658805"
                                 y3="-0.298089"
                                 z3="-0.461973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.660487"
                                 y3="-0.442772"
                                 z3="1.995357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.084624"
                                 y3="0.852819"
                                 z3="0.666048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a29"
                                 x3="-5.595497"
                                 y3="0.853141"
                                 z3="-1.758418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.745391"
                                 y3="1.411715"
                                 z3="-0.460376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.762804"
                                 y3="3.170561"
                                 z3="0.913824">
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                                 x3="-3.880321"
                                 y3="-3.008899"
                                 z3="-0.753096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.706021"
                                 y3="-2.851733"
                                 z3="1.323801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="5.667714"
                                 y3="1.93207"
                                 z3="-1.360001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.729392"
                                 y3="-0.038718"
                                 z3="1.020384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.29822"
                                 y3="2.06262"
                                 z3="1.382296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.13873"
                                 y3="-0.871297"
                                 z3="-1.864859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.632185"
                                 y3="-3.24293"
                                 z3="-1.643103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.568655"
                                 y3="-2.227029"
                                 z3="-2.799624">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.376579"
                                 y3="1.847921"
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                              </property>
                           </atom>
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                                 id="a41"
                                 x3="3.825786"
                                 y3="-1.647708"
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                           </atom>
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                                 x3="5.14429"
                                 y3="-2.549234"
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                                 y3="-1.372027"
                                 z3="2.882436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a44"
                                 x3="-4.672855"
                                 y3="-0.707064"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a45"
                                 x3="1.115884"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 id="a47"
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                                 y3="-0.222305"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.673717"
                                 y3="4.097437"
                                 z3="0.174917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.120369"
                                 y3="1.328391"
                                 z3="-2.591482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.537681"
                                 y3="-2.098539"
                                 z3="-1.150911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.438403"
                                 y3="4.019052"
                                 z3="0.731164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.801265"
                                 y3="3.539664"
                                 z3="1.320845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.227746"
                                 y3="2.472116"
                                 z3="1.636773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,27,25,23,28,26,22,17,30,24,15,18,10,21,20,16,13,12,14,11,19,8,6,5,7,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:55OOOOOOOOOCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s5;s6s12;s7s12;s10;s2s13;s3s10;s11;s2s4s14;s1s15;s3s18;s8s16;s18;s4;s15;s21s24;s23s24;s20;s25;s9s28s29;s9;s10;s11;s12;s13;s14;s16;s17;s17;s19;s22;s22;s23;s25;s26;s27;s28;s5;s6;s7;s29;s8;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2971760 0.0597551 0.0548323</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= 329 329 331 331 331 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 27495 NPrTT= 141438 LenC2= 20744 LenP2D= 62432.</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= 358 RedAO= T EigKep= 4.31D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 333 333 333 333 333 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.33402302062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.42798623132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093963210700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.74545184484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317465613518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77078886001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025337015171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77836619570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007577335684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77967156769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001305371993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77972381937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052251683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77973501288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011193510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77984442529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109412404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77985465780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010232516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77984991341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004744387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77985555866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005645247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77985570925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77985571032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77985571050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77985571054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1527.77985571</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.522294893535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.836344687417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.655889960757e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</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">8.18133383e-02 2.57151405e-01 1.47761438e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001793906 0.002871444 0.018883334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010390959 0.006085292 -0.028289362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003760057 0.007402276 -0.014625896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002708068 0.009786749 0.015057344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016389312 0.012082290 0.014653811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032559318 -0.006304044 -0.012481339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038303 0.027675152 0.001456415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019703910 -0.016982396 -0.011802746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010451477 0.010451602 -0.003498475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006433883 -0.013553104 0.001163236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002061532 -0.011090519 0.004817651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010355432 -0.011815104 0.009271153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006872457 -0.000267189 0.005087404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001221690 0.000520008 -0.012413321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003051959 0.009147165 0.017000077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010201170 -0.010848916 0.002283360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002101661 -0.004846490 -0.013878458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004163692 -0.005003943 -0.004220425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278593 0.001177863 0.011472556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313126 -0.006599872 -0.015661403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006523240 0.002293920 0.006541419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009764296 -0.004622514 0.003867536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002976907 -0.003877598 0.006578887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723644 -0.000813013 0.008491872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300045 -0.002820986 -0.008370374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002349954 0.000926472 -0.000976071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056685 -0.000482895 0.002024227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068214 0.002312575 -0.001536477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120010 -0.002465663 -0.003550953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001445972 -0.003275226 -0.008701899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007321289 0.003660134 -0.010485977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005828342 0.004259299 -0.001292936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004059050 0.000133565 -0.004200126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007593074 -0.005292260 -0.001164343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009566181 0.006693780 -0.003515391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759689 -0.006721577 -0.009487761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005136582 -0.003126810 0.013158584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003084212 -0.003772883 -0.000456017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003942512 -0.008008844 0.003472033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006292702 0.001219226 0.007792488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007744532 0.002247330 0.000570093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515670 0.006959399 0.000038591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001357156 -0.000571512 0.001212517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085413 -0.002199976 -0.004654542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000164650 -0.000030449 -0.002132031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002924159 0.001484031 0.002790056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161264 0.003410004 0.006346110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003617031 -0.000559533 -0.001710910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003352082 0.002213158 -0.005068676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387083 0.000866549 0.000367289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003268603 0.002783298 -0.001977162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002236607 0.000130261 0.000335853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820948 0.004331868 0.007071754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005411755 0.004550418 0.005511226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002042362 -0.001721812 0.008836195</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032559318</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007820294</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81141421863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143885979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024641163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143786706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000992728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143935129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001484224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143935635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143936375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143936462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143936455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81143936454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1527.81143936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.520815002201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.773366391679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.625166805604e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="358">-18.806690 -18.797191 -18.796422 -18.795455 -18.790423 -18.788650 -18.776252 -18.770716 -18.757738 -10.020089 -9.980592 -9.977813 -9.976453 -9.975280 -9.973545 -9.970267 -9.970172 -9.966837 -9.965387 -9.958030 -9.950339 -9.948902 -9.934314 -9.918527 -9.917427 -9.911925 -9.910466 -9.908723 -9.907183 -9.904687 -9.896952 -1.002672 -0.978698 -0.969934 -0.966769 -0.965113 -0.949020 -0.948437 -0.932350 -0.924312 -0.789002 -0.776068 -0.751381 -0.737668 -0.727925 -0.700007 -0.692290 -0.676170 -0.672418 -0.647193 -0.634466 -0.620647 -0.606150 -0.584862 -0.576098 -0.568331 -0.552105 -0.533368 -0.528852 -0.522378 -0.505524 -0.495866 -0.490071 -0.474897 -0.465948 -0.464423 -0.461184 -0.452483 -0.446077 -0.438248 -0.430317 -0.424945 -0.419603 -0.412254 -0.410994 -0.408138 -0.406134 -0.400870 -0.400188 -0.392891 -0.388459 -0.384777 -0.380990 -0.375484 -0.366759 -0.361589 -0.353469 -0.348639 -0.343366 -0.340239 -0.333229 -0.329117 -0.322735 -0.315364 -0.310906 -0.309812 -0.305174 -0.302141 -0.295805 -0.285532 -0.281672 -0.279284 -0.273928 -0.267704 -0.264029 -0.255068 -0.252033 -0.236703 -0.229854 -0.219589 -0.215747 -0.206748 -0.198001 -0.178723 -0.052232 -0.039712 -0.031957 -0.018725 -0.006584 0.028225 0.030884 0.036550 0.043844 0.049951 0.052630 0.060368 0.068136 0.076152 0.082629 0.087304 0.092277 0.093368 0.099342 0.103859 0.106682 0.109305 0.109694 0.114882 0.124071 0.124906 0.129537 0.132440 0.138194 0.139226 0.145085 0.145747 0.152162 0.153714 0.158942 0.162321 0.163941 0.168935 0.169743 0.174061 0.177034 0.184376 0.187685 0.189266 0.195964 0.203650 0.206202 0.207682 0.217510 0.222785 0.224187 0.232050 0.233850 0.236154 0.242805 0.244831 0.248075 0.249054 0.264618 0.277285 0.284843 0.291402 0.293159 0.299571 0.299734 0.304869 0.308893 0.310519 0.316780 0.320667 0.324482 0.325661 0.334324 0.341527 0.343929 0.347453 0.349817 0.355824 0.359437 0.360682 0.367136 0.370611 0.375924 0.381699 0.383029 0.384954 0.390435 0.392995 0.396557 0.397852 0.403746 0.406901 0.407964 0.414243 0.419790 0.426089 0.428093 0.430131 0.435821 0.444730 0.450652 0.452658 0.462403 0.466689 0.471026 0.478450 0.485314 0.498331 0.504014 0.508964 0.517757 0.528805 0.539866 0.549589 0.554918 0.563677 0.569403 0.587384 0.599743 0.602542 0.608347 0.616383 0.626438 0.629265 0.634227 0.637218 0.646338 0.661681 0.669561 0.684311 0.694691 0.706852 0.716158 0.720398 0.723915 0.742924 0.752499 0.772754 0.779331 0.779991 0.786356 0.790057 0.811801 0.829640 0.838128 0.842400 0.855343 0.861684 0.865547 0.872848 0.880914 0.895086 0.899087 0.915185 0.917605 0.923366 0.927170 0.928759 0.936459 0.952460 0.962872 0.971670 0.976660 0.985737 0.988397 0.994973 1.005212 1.010546 1.024473 1.025989 1.041100 1.046293 1.056159 1.068799 1.074973 1.082072 1.093716 1.101055 1.109797 1.110280 1.122948 1.129058 1.138190 1.141948 1.162906 1.169535 1.190543 1.199453 1.208965 1.213360 1.228287 1.239412 1.244308 1.255390 1.264885 1.293900 1.332808 1.354350 1.371937 1.402844 1.446741 1.475039 1.484831 1.513931 1.646955 1.672663 1.700532 1.752302 1.761467 1.767431 1.808907 1.848125 1.910275 22.286165 22.330693 22.392017 22.492944 22.512338 22.518191 22.527672 22.545921 22.555681 22.578516 22.586664 22.599880 22.601194 22.621845 22.641918 22.644967 22.683374 22.698087 22.718632 22.724716 22.784058 22.794855 41.461845 41.492292 41.509607 41.525327 41.542107 41.545040 41.564980 41.589826 41.605304</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">29.115057 29.115875 29.118292 29.116800 29.116489 29.116370 29.118144 29.118030 29.118563 15.959524 15.958121 15.956611 15.958019 15.954702 15.958503 15.958256 15.956606 15.958165 15.957487 15.953646 15.958455 15.958324 15.956262 15.953143 15.954702 15.952513 15.955124 15.954073 15.952949 15.953436 15.954796 2.362220 2.457184 2.420568 2.489599 2.506874 2.519261 2.606360 2.662286 2.595424 1.593945 1.643750 1.595470 1.804294 1.751133 1.710735 1.698330 1.719871 1.693498 1.734741 1.666891 1.751489 1.744744 1.672147 1.695936 1.577856 1.550634 1.439148 1.618110 1.638620 1.464129 1.562790 1.602269 1.440409 1.440323 1.414266 1.486367 1.324420 1.474771 1.611819 1.720658 1.711270 1.530302 1.538736 1.201310 1.402339 1.452581 1.272689 1.457102 1.616488 1.452136 1.410621 1.406013 1.442326 1.464380 1.444801 1.592089 1.431349 1.536844 1.549127 1.756571 1.641194 1.759311 2.014975 2.217629 1.712985 2.174893 1.819870 1.807100 2.090597 2.162958 1.986132 2.200938 1.800203 2.186337 2.273001 1.634393 2.224833 2.277351 1.818387 2.149583 1.675997 1.784125 1.775258 1.585820 1.666672 1.524035 1.725995 2.051324 1.609190 2.025242 2.061326 2.014162 1.993423 2.023822 1.783042 1.898155 1.399476 1.787105 1.473156 1.826075 1.341938 1.646110 1.708978 1.446208 1.721637 1.873123 1.593539 1.596784 1.481871 1.614624 1.923677 1.650254 1.765885 1.575760 1.457760 1.679162 1.800322 1.495861 1.718824 1.771188 1.608916 1.197616 1.781272 1.677198 2.119358 1.491213 1.557461 1.776552 1.980405 2.231822 1.704728 2.088951 1.383929 1.810386 1.272015 1.231454 2.242948 1.822275 1.943477 1.790171 1.557866 1.793719 1.304302 1.561947 1.734619 1.811221 1.348735 1.930427 1.600727 1.909313 1.467427 1.859437 1.559827 2.004389 1.495525 1.608425 2.018452 1.675751 1.932534 1.838943 1.954394 1.888435 1.857795 1.889554 1.934154 1.806159 1.864133 1.816217 1.982498 2.245607 1.967135 1.989711 2.119771 2.074759 1.920942 2.323675 1.810056 1.819707 2.283573 2.088712 2.020362 1.952006 2.249021 2.063499 1.871557 1.956364 2.161998 1.876429 1.788651 1.981180 2.094477 1.986643 2.005558 1.964463 1.988214 1.910549 2.065409 2.240179 1.925813 2.071977 2.100168 2.222211 2.529069 2.381252 2.301719 2.779856 3.176408 2.209394 2.296430 2.308213 2.401104 2.423111 2.186416 2.055395 2.685999 2.573487 2.266944 2.496048 2.380214 2.633440 2.412816 2.755435 2.470499 2.574514 2.694485 2.688218 2.857746 2.654985 2.887214 2.899307 2.795525 2.839857 2.755766 2.806572 2.882198 2.818334 2.795525 2.761331 2.811453 2.755888 2.763482 2.865853 2.798201 2.848410 2.933606 3.019403 2.816734 2.881106 2.848613 2.979884 2.862838 3.026726 2.941911 2.837108 2.792804 2.543548 2.804686 2.746306 2.846511 2.836807 2.976004 2.949850 2.831376 2.901098 2.775111 2.866604 2.767247 2.965780 3.048357 2.696888 2.872267 2.830674 3.012023 2.903604 2.954193 2.945625 2.855579 2.887846 3.180573 2.848475 3.038375 3.385925 3.135958 2.955941 3.301776 3.166803 3.146441 4.806075 4.849904 4.853078 5.273735 5.167569 4.902143 5.427769 5.407325 5.472714 57.407715 57.406339 57.416984 57.412183 57.395258 57.402482 57.405772 57.404079 57.404420 57.406362 57.402083 57.404575 57.398215 57.376506 57.402911 57.388134 57.395583 57.383797 57.399629 57.401289 57.384879 57.385832 105.852015 105.849111 105.847553 105.842906 105.844186 105.842708 105.841201 105.839125 105.839764</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.520815002201D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16596.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T03:28:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        z3="0.45869185"/>
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                        id="a6"
                        x3="7.17706926"
                        y3="-0.21836996"
                        z3="-0.39932035"/>
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                        z3="-1.00227924"/>
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                        x3="-6.5793664"
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                        z3="-0.39453299"/>
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                        x3="-2.64475106"
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                        y3="1.69674768"
                        z3="-0.27434218"/>
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                        id="a13"
                        x3="5.79607361"
                        y3="0.18474941"
                        z3="-0.06037702"/>
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                        x3="4.25645837"
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                        x3="-1.24632471"
                        y3="-1.34911036"
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                        y3="1.24186556"
                        z3="-0.25500071"/>
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                        id="a53"
                        x3="-7.4384027"
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                        id="a55"
                        x3="-7.22774641"
                        y3="2.47211644"
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2299999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,27,25,23,28,26,22,17,30,24,15,18,10,21,20,16,13,12,14,11,19,8,6,5,7,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:55OOOOOOOOOCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s5;s6s12;s7s12;s10;s2s13;s3s10;s11;s2s4s14;s1s15;s3s18;s8s16;s18;s4;s15;s21s24;s23s24;s20;s25;s9s28s29;s9;s10;s11;s12;s13;s14;s16;s17;s17;s19;s22;s22;s23;s25;s26;s27;s28;s5;s6;s7;s29;s8;s31;s31;s31;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24O9)]</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>
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                        id="a1"
                        x3="-3.5812"
                        y3="-0.96106"
                        z3="1.43762"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.56517"
                        y3="0.25722"
                        z3="-1.23241"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.13725"
                        y3="-1.19831"
                        z3="-1.74854"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.51632"
                        y3="0.61739"
                        z3="0.93102"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.62981"
                        y3="2.45688"
                        z3="0.45869"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.17707"
                        y3="-0.21837"
                        z3="-0.39932"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.93646"
                        y3="3.51052"
                        z3="-0.13389"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.34761"
                        y3="-2.6533"
                        z3="-1.00228"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.57937"
                        y3="2.53899"
                        z3="-0.39453"/>
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                        id="a10"
                        x3="-3.24653"
                        y3="-2.09854"
                        z3="-0.71749"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.64475"
                        y3="-1.93307"
                        z3="0.71795"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.61575"
                        y3="1.69675"
                        z3="-0.27434"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.79607"
                        y3="0.18475"
                        z3="-0.06038"/>
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                        id="a14"
                        x3="4.25646"
                        y3="2.14434"
                        z3="0.27702"/>
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                        id="a15"
                        x3="-4.11902"
                        y3="-0.85482"
                        z3="-0.84782"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.73612"
                        y3="-0.60194"
                        z3="-0.86857"/>
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                        id="a17"
                        x3="-2.15183"
                        y3="-2.27213"
                        z3="-1.78088"/>
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                        id="a18"
                        x3="-1.24633"
                        y3="-1.34911"
                        z3="0.72041"/>
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                        id="a19"
                        x3="3.12323"
                        y3="1.24187"
                        z3="-0.2550"/>
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                        id="a20"
                        x3="-4.28299"
                        y3="-0.27568"
                        z3="0.42605"/>
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                        id="a21"
                        x3="-0.5942"
                        y3="-0.95602"
                        z3="-0.47628"/>
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                        id="a22"
                        x3="4.27135"
                        y3="-1.89093"
                        z3="-0.1671"/>
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                        id="a23"
                        x3="-0.58551"
                        y3="-1.08843"
                        z3="1.94769"/>
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                        id="a24"
                        x3="1.27061"
                        y3="-0.03475"
                        z3="0.78255"/>
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                        id="a25"
                        x3="-4.78177"
                        y3="-0.28465"
                        z3="-1.95001"/>
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                        id="a26"
                        x3="0.65881"
                        y3="-0.29809"
                        z3="-0.46197"/>
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                        id="a27"
                        x3="0.66049"
                        y3="-0.44277"
                        z3="1.99536"/>
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                        id="a28"
                        x3="-5.08462"
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                        z3="0.66605"/>
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                        x3="-5.5955"
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                        z3="-1.75842"/>
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                        x3="-5.74539"
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                        z3="-0.46038"/>
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                        id="a31"
                        x3="-6.7628"
                        y3="3.17056"
                        z3="0.91382"/>
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                        id="a32"
                        x3="-3.88032"
                        y3="-3.0089"
                        z3="-0.7531"/>
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                        id="a33"
                        x3="-2.70602"
                        y3="-2.85173"
                        z3="1.3238"/>
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                        id="a34"
                        x3="5.66771"
                        y3="1.93207"
                        z3="-1.3600"/>
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                        id="a35"
                        x3="5.72939"
                        y3="-0.03872"
                        z3="1.02038"/>
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                        id="a36"
                        x3="4.29822"
                        y3="2.06262"
                        z3="1.3823"/>
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                        id="a37"
                        x3="5.13873"
                        y3="-0.8713"
                        z3="-1.86486"/>
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                        id="a38"
                        x3="-1.63219"
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                        x3="-2.56866"
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                        z3="-2.79962"/>
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                        id="a40"
                        x3="2.37658"
                        y3="1.84792"
                        z3="-0.79662"/>
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                        id="a41"
                        x3="3.82579"
                        y3="-1.64771"
                        z3="0.81837"/>
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                        id="a42"
                        x3="5.14429"
                        y3="-2.54923"
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                        id="a43"
                        x3="-1.08189"
                        y3="-1.37203"
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                        x3="-4.67286"
                        y3="-0.70706"
                        z3="-2.95545"/>
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                        id="a45"
                        x3="1.11588"
                        y3="-0.02066"
                        z3="-1.41499"/>
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                        id="a46"
                        x3="1.16182"
                        y3="-0.22843"
                        z3="2.94277"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.1710"
                        y3="1.26669"
                        z3="1.67302"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.49792"
                        y3="1.98853"
                        z3="0.34037"/>
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                        id="a49"
                        x3="7.27993"
                        y3="-0.22231"
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                        id="a50"
                        x3="4.67372"
                        y3="4.09744"
                        z3="0.17492"/>
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                        id="a51"
                        x3="-6.12037"
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                        z3="-2.59148"/>
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                        id="a52"
                        x3="2.53768"
                        y3="-2.09854"
                        z3="-1.15091"/>
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                        id="a53"
                        x3="-7.4384"
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                        z3="0.73116"/>
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                        id="a54"
                        x3="-5.80127"
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                        z3="1.32085"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.22775"
                        y3="2.47212"
                        z3="1.63677"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2299999999997</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/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,27,25,23,28,26,22,17,30,24,15,18,10,21,20,16,13,12,14,11,19,8,6,5,7,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:55OOOOOOOOOCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s5;s6s12;s7s12;s10;s2s13;s3s10;s11;s2s4s14;s1s15;s3s18;s8s16;s18;s4;s15;s21s24;s23s24;s20;s25;s9s28s29;s9;s10;s11;s12;s13;s14;s16;s17;s17;s19;s22;s22;s23;s25;s26;s27;s28;s5;s6;s7;s29;s8;s31;s31;s31;/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-12405.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=000181861-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">000181861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000491 0.000091 0.097123 0.023341</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">-3.763936e-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">3099.5730808128</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24O9</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.749199"
                                 y3="-0.694392"
                                 z3="1.736729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.402498"
                                 y3="-0.092679"
                                 z3="-1.122472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3232"
                                 y3="-1.545429"
                                 z3="-1.356981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.368714"
                                 y3="0.671525"
                                 z3="0.940901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.506843"
                                 y3="2.330812"
                                 z3="0.13453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.010625"
                                 y3="-0.464045"
                                 z3="-0.222724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.826786"
                                 y3="3.300172"
                                 z3="-0.635565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.142901"
                                 y3="-2.908931"
                                 z3="-0.365661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.703324"
                                 y3="2.45913"
                                 z3="-0.69732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.440981"
                                 y3="-2.210322"
                                 z3="-0.175683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.830446"
                                 y3="-1.795481"
                                 z3="1.204599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.478396"
                                 y3="1.46557"
                                 z3="-0.446082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.637268"
                                 y3="0.01523"
                                 z3="0.039423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.128345"
                                 y3="2.026917"
                                 z3="0.01679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.295529"
                                 y3="-0.997875"
                                 z3="-0.528927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.562201"
                                 y3="-0.889102"
                                 z3="-0.610179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.353695"
                                 y3="-2.591466"
                                 z3="-1.191489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.423531"
                                 y3="-1.242394"
                                 z3="1.098306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.979532"
                                 y3="1.060171"
                                 z3="-0.340043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.44525"
                                 y3="-0.19399"
                                 z3="0.618406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.770981"
                                 y3="-1.083879"
                                 z3="-0.151056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.081523"
                                 y3="-2.021492"
                                 z3="0.315132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.753486"
                                 y3="-0.772759"
                                 z3="2.256464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.112833"
                                 y3="0.022475"
                                 z3="0.915787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.95465"
                                 y3="-0.627847"
                                 z3="-1.715428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.491681"
                                 y3="-0.453672"
                                 z3="-0.258924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.502133"
                                 y3="-0.148439"
                                 z3="2.183643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.229014"
                                 y3="0.97153"
                                 z3="0.650167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.750587"
                                 y3="0.538176"
                                 z3="-1.732938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.88643"
                                 y3="1.326033"
                                 z3="-0.558113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.87158"
                                 y3="3.321146"
                                 z3="0.474407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.088328"
                                 y3="-3.102095"
                                 z3="-0.043804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.902619"
                                 y3="-2.587396"
                                 z3="1.967753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.529021"
                                 y3="1.49842"
                                 z3="-1.556528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.572085"
                                 y3="-0.006631"
                                 z3="1.142918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.173801"
                                 y3="2.147215"
                                 z3="1.118391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.956355"
                                 y3="-1.341544"
                                 z3="-1.541403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.847878"
                                 y3="-3.528809"
                                 z3="-0.880043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.774332"
                                 y3="-2.726242"
                                 z3="-2.200703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.239535"
                                 y3="1.568858"
                                 z3="-0.981747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.643988"
                                 y3="-1.59606"
                                 z3="1.240554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.945291"
                                 y3="-2.654294"
                                 z3="0.583868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.249854"
                                 y3="-0.873724"
                                 z3="3.228058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.856469"
                                 y3="-1.22792"
                                 z3="-2.627277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.948581"
                                 y3="-0.361489"
                                 z3="-1.247299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.010784"
                                 y3="0.22712"
                                 z3="3.075319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.304784"
                                 y3="1.563141"
                                 z3="1.565044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.367398"
                                 y3="1.835464"
                                 z3="0.102049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.109026"
                                 y3="-0.649354"
                                 z3="-1.193294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.574016"
                                 y3="3.922116"
                                 z3="-0.440069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.27206"
                                 y3="0.861778"
                                 z3="-2.637757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.340618"
                                 y3="-2.378132"
                                 z3="-0.611508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.535347"
                                 y3="4.132463"
                                 z3="0.141373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.902884"
                                 y3="3.74338"
                                 z3="0.805778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.343596"
                                 y3="2.773265"
                                 z3="1.313263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2299999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,27,25,23,28,26,22,17,30,24,15,18,10,21,20,16,13,12,14,11,19,8,6,5,7,9,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:55OOOOOOOOOCCCCCC3CCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s5;s6s12;s7s12;s10;s2s13;s3s10;s11;s2s4s14;s1s15;s3s18;s8s16;s18;s4;s15;s21s24;s23s24;s20;s25;s9s28s29;s9;s10;s11;s12;s13;s14;s16;s17;s17;s19;s22;s22;s23;s25;s26;s27;s28;s5;s6;s7;s29;s8;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2971760 0.0597551 0.0548323</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= 27495 NPrTT= 141438 LenC2= 20744 LenP2D= 62432.</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= 358 RedAO= T EigKep= 4.31D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 333 333 333 333 333 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.39596414574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.47119509711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075230951363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.77506798840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303872891295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.80196550400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026897515594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.80981530086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007849796860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81115209556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001336794703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81121904953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066953968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81123487712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015827589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81132827392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093396802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81133662815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008354231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81133293157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003696583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81133747591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004544347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81133758363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81133758504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81133758514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1527.81133758525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</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">-1527.81133759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.520815516076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.773367093061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.625167158586e+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=      408040 IEndB=      408040 NGot=   939524096 MDV=   939261219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261219 LenY=   939132614</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523184 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= 620000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 4.32D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 1.47D+02 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 7.64D-01 5.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 3.51D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 7.61D-08 1.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 9.90D-12 2.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 3.56D-15 4.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 798 with 168 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 270.67 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">339.781 -12.442 245.516 12.429 11.017 226.719</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.642 -17.106 426.745 37.556 29.889 497.276</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">PT11940.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T04:18:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.80670 -18.79719 -18.79643 -18.79545 -18.79041 -18.78865 -18.77625 -18.77072 -18.75775 -10.02010 -9.98058 -9.97781 -9.97645 -9.97528 -9.97355 -9.97026 -9.97016 -9.96684 -9.96538 -9.95802 -9.95033 -9.94889 -9.93431 -9.91853 -9.91742 -9.91191 -9.91045 -9.90871 -9.90716 -9.90468 -9.89694 -1.00268 -0.97869 -0.96994 -0.96676 -0.96510 -0.94902 -0.94844 -0.93235 -0.92432 -0.78899 -0.77606 -0.75138 -0.73766 -0.72792 -0.70000 -0.69229 -0.67616 -0.67241 -0.64719 -0.63446 -0.62065 -0.60615 -0.58486 -0.57610 -0.56833 -0.55210 -0.53337 -0.52885 -0.52238 -0.50552 -0.49586 -0.49007 -0.47490 -0.46595 -0.46443 -0.46118 -0.45248 -0.44608 -0.43825 -0.43032 -0.42494 -0.41960 -0.41225 -0.41099 -0.40814 -0.40613 -0.40086 -0.40019 -0.39289 -0.38846 -0.38478 -0.38099 -0.37548 -0.36675 -0.36159 -0.35347 -0.34863 -0.34337 -0.34023 -0.33323 -0.32912 -0.32273 -0.31536 -0.31091 -0.30981 -0.30518 -0.30214 -0.29580 -0.28554 -0.28166 -0.27928 -0.27393 -0.26770 -0.26403 -0.25507 -0.25203 -0.23670 -0.22985 -0.21959 -0.21575 -0.20674 -0.19801 -0.17871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.05224 -0.03970 -0.03195 -0.01872 -0.00657 0.02824 0.03089 0.03655 0.04385 0.04995 0.05263 0.06038 0.06814 0.07615 0.08263 0.08731 0.09229 0.09337 0.09935 0.10386 0.10668 0.10931 0.10970 0.11488 0.12407 0.12491 0.12954 0.13244 0.13820 0.13923 0.14509 0.14575 0.15217 0.15371 0.15894 0.16232 0.16395 0.16894 0.16976 0.17406 0.17704 0.18437 0.18770 0.18927 0.19598 0.20365 0.20621 0.20769 0.21752 0.22279 0.22421 0.23205 0.23387 0.23616 0.24282 0.24484 0.24808 0.24908 0.26462 0.27733 0.28486 0.29142 0.29316 0.29957 0.29975 0.30487 0.30892 0.31055 0.31680 0.32066 0.32452 0.32568 0.33433 0.34152 0.34394 0.34747 0.34983 0.35583 0.35944 0.36070 0.36715 0.37061 0.37597 0.38172 0.38303 0.38496 0.39043 0.39300 0.39655 0.39784 0.40376 0.40692 0.40799 0.41426 0.41981 0.42609 0.42809 0.43014 0.43582 0.44476 0.45066 0.45269 0.46241 0.46670 0.47104 0.47847 0.48531 0.49834 0.50402 0.50897 0.51778 0.52882 0.53987 0.54958 0.55490 0.56370 0.56941 0.58740 0.59969 0.60253 0.60836 0.61640 0.62645 0.62926 0.63425 0.63721 0.64633 0.66168 0.66957 0.68433 0.69468 0.70684 0.71616 0.72037 0.72392 0.74293 0.75249 0.77274 0.77933 0.77998 0.78635 0.79006 0.81182 0.82965 0.83816 0.84241 0.85535 0.86170 0.86555 0.87286 0.88093 0.89509 0.89911 0.91520 0.91761 0.92336 0.92717 0.92878 0.93646 0.95246 0.96289 0.97167 0.97664 0.98577 0.98841 0.99499 1.00525 1.01054 1.02447 1.02599 1.04107 1.04629 1.05616 1.06878 1.07498 1.08207 1.09370 1.10108 1.10981 1.11028 1.12291 1.12904 1.13820 1.14196 1.16290 1.16954 1.19055 1.19947 1.20896 1.21340 1.22829 1.23943 1.24432 1.25538 1.26488 1.29391 1.33281 1.35434 1.37195 1.40287 1.44675 1.47504 1.48485 1.51391 1.64696 1.67268 1.70053 1.75231 1.76148 1.76744 1.80892 1.84812 1.91030 22.28617 22.33070 22.39202 22.49294 22.51235 22.51820 22.52768 22.54593 22.55569 22.57852 22.58667 22.59988 22.60120 22.62185 22.64193 22.64497 22.68338 22.69810 22.71864 22.72472 22.78406 22.79487 41.46184 41.49229 41.50960 41.52533 41.54211 41.54505 41.56498 41.58983 41.60530</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.269130 -0.244543 -0.238703 -0.286081 -0.457274 -0.429398 -0.456941 -0.437249 -0.265955 -0.262609 -0.254945 -0.150231 -0.212472 -0.120115 0.250594 -0.101244 -0.366124 0.353083 -0.126693 0.224599 0.164958 -0.351982 -0.335276 0.400660 -0.378761 -0.504777 -0.440485 -0.512405 -0.386304 0.353002 -0.536668 0.246657 0.248110 0.244536 0.263893 0.255167 0.237007 0.216528 0.226750 0.288132 0.221295 0.233629 0.250302 0.231430 0.319697 0.255613 0.262062 0.362760 0.338613 0.367196 0.249500 0.370255 0.244900 0.223917 0.221522</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O 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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.269130 -0.244543 -0.238703 -0.286081 -0.094514 -0.090785 -0.089745 -0.066994 -0.265955 -0.015952 -0.006836 0.094305 0.051421 0.135053 0.250594 0.135763 0.077153 0.353083 0.161439 0.224599 0.164958 0.102942 -0.084974 0.400660 -0.147331 -0.185080 -0.184872 -0.250343 -0.136804 0.353002 0.153670</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">2.44892031e-01 -2.84754488e-01 2.19050131e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.39780933e+02 -1.24415130e+01 2.45516463e+02 1.24289922e+01 1.10172958e+01 2.26718643e+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">-22.4457 -7.2834 -1.9494 -0.0008 -0.0005 -0.0004 0.6362 12.5617 18.0070</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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</module>
