<?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-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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,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="2.2638"
                        y3="0.8590"
                        z3="-0.8169"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2797"
                        y3="0.7018"
                        z3="1.8328"/>
                  <atom elementType="O" id="a3" x3="2.1891" y3="0.6941" z3="3.2911"/>
                  <atom elementType="O" id="a4" x3="4.2266" y3="2.2462" z3="1.9644"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.2660"
                        y3="1.9961"
                        z3="-2.3032"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.4542"
                        y3="2.4143"
                        z3="-1.7920"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.8994"
                        y3="-2.6551"
                        z3="1.3318"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.1056"
                        y3="-1.3088"
                        z3="1.2941"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.3350"
                        y3="-4.5790"
                        z3="0.6007"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.8876"
                        y3="4.0021"
                        z3="-0.0122"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9570"
                        y3="0.9510"
                        z3="-0.2433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0311"
                        y3="0.0845"
                        z3="-1.0911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9918"
                        y3="0.5011"
                        z3="1.2213"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0296"
                        y3="1.3023"
                        z3="2.0078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3801"
                        y3="1.3194"
                        z3="1.2900"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2082"
                        y3="1.7221"
                        z3="-0.1782"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.4076"
                        y3="0.2914"
                        z3="-0.6633"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.4926"
                        y3="-1.3565"
                        z3="-1.0125"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.0875"
                        y3="-0.6531"
                        z3="0.1158"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.1828"
                        y3="-2.3049"
                        z3="-0.2343"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.5136"
                        y3="1.6191"
                        z3="-0.9609"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.0753"
                        y3="1.4755"
                        z3="-1.0170"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.4296"
                        y3="-1.9296"
                        z3="0.4647"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.6499"
                        y3="-1.7549"
                        z3="-1.7015"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.3987"
                        y3="-0.4144"
                        z3="0.5463"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.3839"
                        y3="1.7119"
                        z3="-0.5943"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.2947"
                        y3="-3.6176"
                        z3="-0.1328"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.0431"
                        y3="0.7691"
                        z3="0.1898"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.1233"
                        y3="-3.0641"
                        z3="-1.6066"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.4479"
                        y3="-3.9931"
                        z3="-0.8198"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.0953"
                        y3="2.9699"
                        z3="-0.9707"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.6364"
                        y3="1.9996"
                        z3="-0.2909"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1201"
                        y3="0.3394"
                        z3="-2.1558"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.2529"
                        y3="-0.5573"
                        z3="1.3237"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.6773"
                        y3="2.3255"
                        z3="2.1904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.8467"
                        y3="0.3299"
                        z3="1.3679"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8457"
                        y3="2.7558"
                        z3="-0.2612"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.8968"
                        y3="0.5932"
                        z3="-0.9670"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.2823"
                        y3="2.2805"
                        z3="-0.5511"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.2624"
                        y3="0.2691"
                        z3="2.7028"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.1862"
                        y3="-1.0601"
                        z3="-2.3427"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.3593"
                        y3="0.8179"
                        z3="3.7818"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.8391"
                        y3="3.1328"
                        z3="1.8677"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.0626"
                        y3="0.9485"
                        z3="0.5232"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.0167"
                        y3="-3.3586"
                        z3="-2.1496"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.8300"
                        y3="-5.0089"
                        z3="-0.7588"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.5791"
                        y3="1.4032"
                        z3="-2.6531"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.7738"
                        y3="3.3388"
                        z3="-1.9507"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.1745"
                        y3="2.7980"
                        z3="-1.0515"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.5883"
                        y3="2.1204"
                        z3="-2.1075"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.6054"
                        y3="-2.1315"
                        z3="1.4054"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.1569"
                        y3="-5.4152"
                        z3="0.5331"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.9763"
                        y3="3.9349"
                        z3="0.3198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 O 10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.2186999999997</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/C21H22O10/c22-5-7-4-10(25)14-15(16(7)26)13(8-2-1-3-9(24)12(8)18(14)28)21-20(30)19(29)17(27)11(6-23)31-21/h1-4,11,13,17,19-27,29-30H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,30,28,31,21,26,18,27,25,16,20,12,19,17,22,15,23,14,13,11,10,5,9,8,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3,28.1/rA:53OOOOOOO1OOOCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s11;s2s11;s3s13;s4s14;s1s15;s12;s12;s17;s18;s5s16;s6s17;s7s19s20;s18;s8s19;s22;s9s20;s25s26;s24;s27s29;s10s26;s11;s12;s13;s14;s15;s16;s21;s21;s2;s24;s3;s4;s28;s29;s30;s5;s31;s31;s6;s8;s9;s10;/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-2116.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=000156293.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000156293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 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 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="53">15.9949146 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 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="53">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 26 26 27 28 29 29 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">11 16 13 40 14 42 15 43 21 47 22 50 23 25 51 27 52 31 53 12 13 32 17 18 33 14 34 15 35 16 36 21 37 19 22 20 24 23 25 23 27 38 39 26 29 41 28 28 31 30 44 30 45 46 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4301 1.43 1.4251 0.9718 1.4291 0.9719 1.4249 0.9724 1.4161 0.9725 1.3667 0.9673 1.2243 1.3634 0.9692 1.3634 0.9725 1.4238 0.9722 1.5254 1.5325 1.0975 1.5151 1.5151 1.0984 1.5289 1.0949 1.5295 1.0974 1.5321 1.0968 1.5255 1.0986 1.4005 1.4046 1.4004 1.4046 1.4778 1.4006 1.4778 1.4005 1.0951 1.0937 1.3953 1.3954 1.087 1.3939 1.3922 1.4934 1.3939 1.0875 1.3922 1.0862 1.087 1.0954 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 13 14 15 21 22 25 27 31 1 1 1 12 12 13 11 11 11 17 17 18 2 2 2 11 11 14 3 3 3 13 13 15 4 4 4 14 14 16 1 1 1 15 15 21 12 12 19 12 12 20 17 17 23 18 18 23 5 5 5 16 16 38 6 6 17 7 7 19 18 18 29 8 8 19 22 22 28 9 9 20 25 25 26 24 24 30 27 27 29 10 10 10 26 26 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 2 3 4 5 6 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 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="96">16 40 42 43 47 50 51 52 53 12 13 32 13 32 32 17 18 33 18 33 33 11 14 34 14 34 34 13 15 35 15 35 35 14 16 36 16 36 36 15 21 37 21 37 37 19 22 22 20 24 24 23 25 25 23 27 27 16 38 39 38 39 39 17 26 26 19 20 20 29 41 41 19 28 28 28 31 31 20 30 30 26 44 44 30 45 45 29 46 46 26 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">112.6759 107.7911 107.6902 108.0131 107.5921 112.5239 110.6239 109.5914 108.4519 107.1687 110.1008 108.1187 112.2205 109.9563 109.1809 109.9905 109.0585 110.9607 113.8566 108.5985 104.2595 110.3935 108.125 107.9848 110.6827 112.2447 107.2522 108.3419 109.1259 106.4522 111.3329 110.8714 110.5551 108.0413 110.4415 107.4854 110.7077 109.4038 110.6668 110.0892 107.1707 108.4377 112.2042 110.9007 107.8861 121.7329 119.6951 118.544 121.7362 119.6891 118.5467 119.8509 120.7011 119.4339 119.8504 120.7031 119.4322 108.587 107.7763 108.4849 111.4395 111.6128 108.8227 120.3872 118.7914 120.8197 120.5458 120.5469 118.8993 120.8173 120.9704 118.1939 122.8329 117.23 119.9266 119.9961 120.8705 119.1333 122.8508 117.2143 119.9245 120.0081 119.6716 120.3197 119.9945 119.9631 120.042 120.0099 120.9919 118.9966 111.8086 108.3798 107.8803 111.6765 110.8292 106.0171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">16 16 16 11 11 11 40 40 40 42 42 42 43 43 43 47 47 47 50 50 51 51 52 52 53 53 53 1 1 1 13 13 13 32 32 32 1 1 1 12 12 12 32 32 32 11 11 18 18 33 33 11 11 17 17 33 33 2 2 2 11 11 11 34 34 34 3 3 3 13 13 13 35 35 35 4 4 4 14 14 14 36 36 36 1 1 1 15 15 15 37 37 37 12 12 22 22 12 12 19 19 12 12 24 24 12 12 20 20 17 17 25 25 17 17 23 23 18 18 27 27 18 18 23 23 6 6 17 17 18 18 41 41 8 8 19 19 22 22 31 31 22 22 22 28 28 28 9 9 20 20 24 24 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">11 11 11 16 16 16 13 13 13 14 14 14 15 15 15 21 21 21 22 22 25 25 27 27 31 31 31 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">12 13 32 15 21 37 11 14 34 13 15 35 14 16 36 16 38 39 17 26 19 28 20 30 26 48 49 17 18 33 17 18 33 17 18 33 2 14 34 2 14 34 2 14 34 19 22 19 22 19 22 20 24 20 24 20 24 3 15 35 3 15 35 3 15 35 4 16 36 4 16 36 4 16 36 1 21 37 1 21 37 1 21 37 5 38 39 5 38 39 5 38 39 23 25 23 25 6 26 6 26 23 27 23 27 29 41 29 41 7 20 7 20 8 28 8 28 7 19 7 19 9 30 9 30 28 31 28 31 30 45 30 45 26 44 26 44 25 44 25 44 10 48 49 10 48 49 29 46 29 46 27 46 27 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">174.967 -62.7197 56.4806 62.7077 -175.0046 -58.7819 170.4724 -68.3176 47.4266 -67.3206 171.3056 51.9719 -64.3956 56.8212 177.6392 -58.2854 62.564 -179.7628 5.4043 -174.1359 -4.9315 173.8842 179.7037 0.8832 36.4533 -87.0633 158.5617 -171.8425 62.6355 -51.6578 67.1755 -58.3465 -172.6398 -54.5543 179.9237 65.6304 174.8614 55.1845 -64.6111 -65.8605 174.4626 54.667 56.3112 -63.3656 176.8388 -103.6617 74.3856 19.0769 -162.8759 134.7338 -47.219 104.1729 -73.8715 -19.0747 162.881 -137.2524 44.7033 68.9714 -171.0253 -47.4991 -169.9981 -49.9948 73.5314 -47.2501 72.7531 -163.7206 -69.4065 169.542 47.3214 171.0549 50.0035 -72.2171 47.3488 -73.7026 164.0768 -174.7903 65.9475 -54.7807 -55.1707 -174.4329 64.839 66.3084 -52.9537 -173.6819 58.5663 -59.9953 178.1062 179.5252 60.9637 -60.9348 -58.0208 -176.5823 61.5192 -4.0771 177.2964 177.8539 -0.7725 2.8202 -177.649 -179.0704 0.4604 4.072 -177.3111 -177.8621 0.7549 177.6648 -3.9279 -0.4418 177.9655 166.714 -12.2632 -14.6421 166.3807 179.3083 0.5233 0.6762 -178.1088 -166.7113 12.2659 14.6541 -166.3687 -179.3085 -0.5189 -0.6858 178.1038 179.642 -0.4072 0.1038 -179.9454 -0.1101 179.6726 -178.5607 1.222 -178.7969 0.9163 0.0549 179.7681 -0.3652 179.9236 179.6832 -0.0281 -89.9515 31.684 149.647 89.9997 -148.3648 -30.4018 178.81 -0.7229 -0.0467 -179.5795 0.3579 179.9 -179.4247 0.1175</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">317</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 26565 NPrTT= 137220 LenC2= 22576 LenP2D= 69257.</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= 354 RedAO= T EigKep= 1.52D-04 NBF= 354</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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 42 out of a maximum of 317</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="307">2.80487 2.80760 2.77319 1.87595 2.76818 1.87465 2.75947 1.87539 2.77105 1.89633 2.68213 1.92454 2.44797 2.59730 1.95925 2.62511 1.87558 2.78591 1.88857 2.97908 2.92811 2.09940 2.89025 2.88107 2.09561 2.92566 2.09853 2.90996 2.10285 2.90888 2.10160 2.89958 2.09581 2.70140 2.66668 2.69835 2.67655 2.77702 2.72560 2.81269 2.71219 2.09800 2.08053 2.70130 2.67024 2.07021 2.67445 2.65417 2.87921 2.68099 2.06725 2.65696 2.06856 2.07402 2.09065 2.08222 1.99027 1.90750 1.87363 1.87469 1.91917 1.84650 1.86061 1.92856 1.93513 1.80516 1.82989 1.91115 2.12037 1.88965 1.89803 1.86425 1.96431 1.84571 1.98837 1.92283 1.87350 1.99361 1.80125 1.94423 1.88420 1.91674 1.91905 1.93694 1.84719 1.91787 1.99550 1.86853 1.89741 1.93323 1.88086 1.93421 1.91222 1.88952 1.91385 1.83890 1.87858 1.89542 2.00698 1.93022 1.90912 2.07131 2.12214 2.08188 2.11465 2.06285 2.10560 2.12676 2.08478 2.07077 2.08422 2.06108 2.13581 1.96406 1.93201 1.86144 1.91758 1.89038 1.89596 2.11223 2.05115 2.11943 2.08921 2.12268 2.06954 2.10144 2.08827 2.09288 2.12606 2.06792 2.08914 2.07662 2.10405 2.09828 2.08182 2.09565 2.10560 2.11400 2.06599 2.10204 2.09284 2.09808 2.09223 2.09937 2.08669 2.09698 1.94359 1.94540 1.81870 1.93125 1.91880 1.90262 2.81911 -1.22603 0.80775 1.19512 -2.93841 -0.87328 1.27372 -2.96874 -0.91047 -0.97236 3.13659 1.09090 0.88718 2.97870 -1.21039 -1.22327 0.92999 2.98946 -0.59151 2.52134 0.03410 -3.09453 3.09988 -0.02535 1.24909 -0.91693 -2.96639 -1.29479 2.79375 0.75342 2.94508 0.75043 -1.28989 0.73186 -1.46278 2.78008 3.00379 1.01149 -1.08075 -1.24846 3.04243 0.95019 0.96099 -1.03130 -3.12354 -1.70668 1.29964 0.47339 -2.80348 2.57984 -0.69703 1.68928 -1.43822 -0.43638 2.71930 -2.57019 0.58548 1.13157 -3.06395 -0.96134 -3.03503 -0.94737 1.15524 -0.94425 1.14342 -3.03716 -1.14568 3.06486 0.97835 3.00019 0.92754 -1.15897 0.91372 -1.15893 3.03775 -3.06792 1.14987 -1.02298 -0.96315 -3.02854 1.08179 1.10835 -0.95704 -3.12989 1.09010 -1.07118 -3.13967 3.13311 0.97183 -1.09667 -0.96618 -3.12746 1.08723 -0.19414 2.99289 3.07955 -0.01660 0.13927 -2.97245 -3.13840 0.03307 0.10839 -3.10070 -3.04763 0.02647 3.10435 -0.07413 -0.02323 3.08147 3.04799 -0.15611 -0.13869 2.94040 -3.12521 0.00326 0.06036 -3.09435 -3.00496 0.20039 0.20714 -2.87070 -3.13128 -0.00615 -0.05931 3.06582 3.13489 -0.10528 -0.03557 3.00744 -0.00115 3.13153 -3.10575 0.02693 3.12293 0.03269 -0.00598 -3.09622 0.02164 3.11082 -3.02172 0.06747 -1.62143 0.55257 2.65516 1.42037 -2.68882 -0.58623 3.10722 -0.01582 -0.01778 -3.14082 0.02151 -3.13875 -3.11120 0.01173</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">0.000297 0.000040 0.008137 0.001379</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">-1.049428e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 26 26 27 28 29 29 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">11 16 13 40 14 42 15 43 21 47 22 50 23 25 51 27 52 31 53 12 13 32 17 18 33 14 34 15 35 16 36 21 37 19 22 20 24 23 25 23 27 38 39 26 29 41 28 28 31 30 44 30 45 46 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4843 1.4857 1.4676 0.9927 1.4649 0.992 1.4603 0.9924 1.4663 1.0035 1.4197 1.0186 1.2954 1.3744 1.0368 1.3891 0.9925 1.4741 0.9995 1.5765 1.5495 1.1109 1.5295 1.5246 1.1089 1.5482 1.1105 1.5398 1.1128 1.5394 1.1121 1.5344 1.109 1.4296 1.4111 1.428 1.4164 1.4696 1.4424 1.4884 1.4352 1.1102 1.101 1.4294 1.4131 1.0955 1.4153 1.4046 1.5236 1.4188 1.0939 1.406 1.0946 1.0975 1.1063 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 13 14 15 21 22 25 27 31 1 1 1 12 12 13 11 11 11 17 17 18 2 2 2 11 11 14 3 3 3 13 13 15 4 4 4 14 14 16 1 1 1 15 15 21 12 12 19 12 12 20 17 17 23 18 18 23 5 5 5 16 16 38 6 6 17 7 7 19 18 18 29 8 8 19 22 22 28 9 9 20 25 25 26 24 24 30 27 27 29 10 10 10 26 26 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 2 3 4 5 6 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 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="96">16 40 42 43 47 50 51 52 53 12 13 32 13 32 32 17 18 33 18 33 33 11 14 34 14 34 34 13 15 35 15 35 35 14 16 36 16 36 36 15 21 37 21 37 37 19 22 22 20 24 24 23 25 25 23 27 27 16 38 39 38 39 39 17 26 26 19 20 20 29 41 41 19 28 28 28 31 31 20 30 30 26 44 44 30 45 45 29 46 46 26 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">114.0257 109.2778 107.3375 107.4119 109.9494 105.7961 106.6145 110.4989 110.914 103.4436 104.842 109.4975 121.4882 108.2517 108.7572 106.8166 112.5457 105.7613 113.926 110.15 107.3504 114.2382 103.1813 111.3896 107.967 109.8168 109.964 110.9672 105.8413 109.8833 114.3459 107.0481 108.7215 110.7717 107.7444 110.8154 109.572 108.2672 109.6619 105.3675 107.6568 108.601 114.9463 110.5944 109.4014 118.683 121.5901 119.2772 121.1666 118.1885 120.6399 121.8527 119.4498 118.6467 119.4187 118.0912 122.3723 112.5543 110.6856 106.6406 109.8702 108.3008 108.6399 121.0132 117.5273 121.4394 119.7077 121.618 118.5771 120.4072 119.6511 119.9084 121.8156 118.4786 119.7014 118.9878 120.5446 120.2233 119.2879 120.0639 120.6414 121.114 118.377 120.443 119.9087 120.2102 119.8792 120.2861 119.5589 120.1464 111.3393 111.4688 104.2026 110.6671 109.9382 109.0138</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="154">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">16 16 16 11 11 11 40 40 40 42 42 42 43 43 43 47 47 47 50 50 51 51 52 52 53 53 53 1 1 1 13 13 13 32 32 32 1 1 1 12 12 12 32 32 32 11 11 18 18 33 33 11 11 17 17 33 33 2 2 2 11 11 11 34 34 34 3 3 3 13 13 13 35 35 35 4 4 4 14 14 14 36 36 36 1 1 1 15 15 15 37 37 37 12 12 22 22 12 12 19 19 12 12 24 24 12 12 20 20 17 17 25 25 17 17 23 23 18 18 27 27 18 18 23 23 6 6 17 17 18 18 41 41 8 8 19 19 22 22 31 31 22 22 22 28 28 28 9 9 20 20 24 24 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">11 11 11 16 16 16 13 13 13 14 14 14 15 15 15 21 21 21 22 22 25 25 27 27 31 31 31 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">12 13 32 15 21 37 11 14 34 13 15 35 14 16 36 16 38 39 17 26 19 28 20 30 26 48 49 17 18 33 17 18 33 17 18 33 2 14 34 2 14 34 2 14 34 19 22 19 22 19 22 20 24 20 24 20 24 3 15 35 3 15 35 3 15 35 4 16 36 4 16 36 4 16 36 1 21 37 1 21 37 1 21 37 5 38 39 5 38 39 5 38 39 23 25 23 25 6 26 6 26 23 27 23 27 29 41 29 41 7 20 7 20 8 28 8 28 7 19 7 19 9 30 9 30 28 31 28 31 30 45 30 45 26 44 26 44 25 44 25 44 10 48 49 10 48 49 29 46 29 46 27 46 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">161.5016 -70.2612 46.2723 68.4843 -168.3874 -50.0313 72.9805 -170.0905 -52.1637 -55.6785 179.7357 62.5155 50.7507 170.5886 -69.438 -70.1503 53.2318 171.2292 -33.9289 144.4642 1.96 -177.2801 177.5954 -1.4658 71.6151 -52.4967 -169.9263 -74.2078 160.0453 43.1297 168.7102 42.9633 -73.9524 41.9076 -83.8393 159.245 172.0828 57.9473 -61.9458 -71.5348 174.3297 54.4366 55.0407 -59.0948 -178.9879 -97.7979 74.4485 27.1129 -160.6407 147.7982 -39.9554 96.8257 -82.3711 -24.97 155.8332 -147.2087 33.5945 64.8595 -175.5197 -55.0394 -173.8616 -54.2408 66.2394 -54.0614 65.5594 -173.9603 -65.7122 175.5501 55.9852 171.8314 53.0938 -66.4712 52.286 -66.4517 173.9834 -175.758 65.8974 -58.5861 -55.1632 -173.5079 62.0086 63.5418 -54.8028 -179.2863 62.413 -61.4224 -179.9438 179.4647 55.6293 -62.8921 -55.427 -179.2624 62.2162 -11.1509 171.4772 176.4199 -0.9521 8.0399 -170.2899 -179.7586 1.9115 6.1941 -177.6571 -174.6287 1.5201 177.8619 -4.2374 -1.3393 176.5613 174.6246 -8.9003 -7.983 168.4921 -179.0498 0.1812 3.4938 -177.2752 -172.1353 11.46 11.8876 -164.5171 -179.4076 -0.352 -3.3796 175.676 179.5494 -6.1146 -2.0648 172.2712 -0.0578 179.4324 -177.953 1.5371 178.9098 1.8528 -0.3468 -177.4038 1.2593 178.2558 -173.0954 3.9011 -92.7433 31.8206 152.3007 81.5226 -153.9134 -33.4333 178.0288 -0.9073 -1.0194 -179.9556 1.2288 -179.8413 -178.263</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.2638"
                                 y3="0.8590"
                                 z3="-0.8169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2797"
                                 y3="0.7018"
                                 z3="1.8328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.1891" y3="0.6941" z3="3.2911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.2266" y3="2.2462" z3="1.9644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.2660"
                                 y3="1.9961"
                                 z3="-2.3032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.4542"
                                 y3="2.4143"
                                 z3="-1.7920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.8994"
                                 y3="-2.6551"
                                 z3="1.3318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.1056"
                                 y3="-1.3088"
                                 z3="1.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.3350"
                                 y3="-4.5790"
                                 z3="0.6007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.8876"
                                 y3="4.0021"
                                 z3="-0.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9570"
                                 y3="0.9510"
                                 z3="-0.2433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0311"
                                 y3="0.0845"
                                 z3="-1.0911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9918"
                                 y3="0.5011"
                                 z3="1.2213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0296"
                                 y3="1.3023"
                                 z3="2.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.3801"
                                 y3="1.3194"
                                 z3="1.2900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2082"
                                 y3="1.7221"
                                 z3="-0.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4076"
                                 y3="0.2914"
                                 z3="-0.6633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.4926"
                                 y3="-1.3565"
                                 z3="-1.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.0875"
                                 y3="-0.6531"
                                 z3="0.1158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.1828"
                                 y3="-2.3049"
                                 z3="-0.2343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.5136"
                                 y3="1.6191"
                                 z3="-0.9609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.0753"
                                 y3="1.4755"
                                 z3="-1.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.4296"
                                 y3="-1.9296"
                                 z3="0.4647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.6499"
                                 y3="-1.7549"
                                 z3="-1.7015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.3987"
                                 y3="-0.4144"
                                 z3="0.5463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.3839"
                                 y3="1.7119"
                                 z3="-0.5943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.2947"
                                 y3="-3.6176"
                                 z3="-0.1328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.0431"
                                 y3="0.7691"
                                 z3="0.1898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.1233"
                                 y3="-3.0641"
                                 z3="-1.6066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.4479"
                                 y3="-3.9931"
                                 z3="-0.8198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.0953"
                                 y3="2.9699"
                                 z3="-0.9707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.6364"
                                 y3="1.9996"
                                 z3="-0.2909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.1201"
                                 y3="0.3394"
                                 z3="-2.1558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.2529"
                                 y3="-0.5573"
                                 z3="1.3237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.6773"
                                 y3="2.3255"
                                 z3="2.1904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.8467"
                                 y3="0.3299"
                                 z3="1.3679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.8457"
                                 y3="2.7558"
                                 z3="-0.2612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.8968"
                                 y3="0.5932"
                                 z3="-0.9670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.2823"
                                 y3="2.2805"
                                 z3="-0.5511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.2624"
                                 y3="0.2691"
                                 z3="2.7028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.1862"
                                 y3="-1.0601"
                                 z3="-2.3427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.3593"
                                 y3="0.8179"
                                 z3="3.7818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.8391"
                                 y3="3.1328"
                                 z3="1.8677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.0626"
                                 y3="0.9485"
                                 z3="0.5232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.0167"
                                 y3="-3.3586"
                                 z3="-2.1496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.8300"
                                 y3="-5.0089"
                                 z3="-0.7588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.5791"
                                 y3="1.4032"
                                 z3="-2.6531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.7738"
                                 y3="3.3388"
                                 z3="-1.9507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.1745"
                                 y3="2.7980"
                                 z3="-1.0515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.5883"
                                 y3="2.1204"
                                 z3="-2.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.6054"
                                 y3="-2.1315"
                                 z3="1.4054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.1569"
                                 y3="-5.4152"
                                 z3="0.5331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.9763"
                                 y3="3.9349"
                                 z3="0.3198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a53" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.2186999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O10/c22-5-7-4-10(25)14-15(16(7)26)13(8-2-1-3-9(24)12(8)18(14)28)21-20(30)19(29)17(27)11(6-23)31-21/h1-4,11,13,17,19-27,29-30H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,30,28,31,21,26,18,27,25,16,20,12,19,17,22,15,23,14,13,11,10,5,9,8,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3,28.1/rA:53OOOOOOO1OOOCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s11;s2s11;s3s13;s4s14;s1s15;s12;s12;s17;s18;s5s16;s6s17;s7s19s20;s18;s8s19;s22;s9s20;s25s26;s24;s27s29;s10s26;s11;s12;s13;s14;s15;s16;s21;s21;s2;s24;s3;s4;s28;s29;s30;s5;s31;s31;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1755340 0.1301719 0.0980599</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.10367 -0.06049 -0.04993 -0.02194 -0.01583 0.00565 0.00949 0.01834 0.02564 0.02896 0.04882 0.05898 0.06828 0.07471 0.07881 0.09035 0.09415 0.09477 0.10331 0.10452 0.10959 0.11355 0.11859 0.12807 0.12935 0.13632 0.13744 0.13979 0.14486 0.14774 0.15394 0.15855 0.16114 0.16497 0.16791 0.17288 0.17770 0.18453 0.18682 0.19479 0.20184 0.20430 0.20850 0.21241 0.21943 0.22785 0.22981 0.23446 0.24076 0.24449 0.25464 0.25883 0.26254 0.26357 0.27058 0.27396 0.28053 0.28603 0.29176 0.29262 0.29685 0.30969 0.31152 0.31964 0.32588 0.32925 0.33364 0.33592 0.33832 0.34581 0.34894 0.35506 0.36126 0.36595 0.36929 0.37244 0.37593 0.37836 0.37964 0.38593 0.38754 0.39321 0.39824 0.40136 0.40546 0.41282 0.41826 0.42214 0.42614 0.43220 0.43699 0.44297 0.45198 0.45859 0.46160 0.46756 0.47505 0.48071 0.48525 0.49911 0.50598 0.51592 0.51947 0.52617 0.53424 0.53907 0.54559 0.55438 0.56239 0.57488 0.58453 0.59316 0.59481 0.60434 0.61524 0.61705 0.63369 0.63831 0.64497 0.64965 0.65759 0.66156 0.67179 0.68128 0.69047 0.69915 0.70847 0.71292 0.72496 0.73492 0.75223 0.75826 0.76471 0.77789 0.78822 0.79493 0.79906 0.81223 0.81710 0.82387 0.83100 0.84527 0.85058 0.85779 0.86658 0.87057 0.87484 0.88641 0.89021 0.89638 0.90521 0.91586 0.92718 0.93983 0.94276 0.95152 0.95338 0.96348 0.97910 0.98507 0.98947 0.99869 1.00574 1.01780 1.02658 1.03995 1.04553 1.04802 1.06243 1.06505 1.07099 1.07999 1.08898 1.11073 1.11395 1.12346 1.13864 1.14982 1.15774 1.17006 1.17757 1.19001 1.20437 1.20903 1.22033 1.22558 1.23762 1.24447 1.26091 1.27215 1.27974 1.29965 1.31434 1.35912 1.38291 1.43120 1.44365 1.48891 1.51422 1.65830 1.68789 1.68865 1.71244 1.72995 1.73691 1.80164 1.81005 1.83090 1.85278 22.27458 22.42644 22.42888 22.52326 22.53410 22.56701 22.57661 22.59036 22.59565 22.61515 22.61799 22.64366 22.65381 22.66577 22.67869 22.72418 22.72616 22.73988 22.75321 22.80947 22.84385 41.46431 41.49680 41.49967 41.51075 41.51985 41.54036 41.54664 41.55448 41.57011 41.57082</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">53  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">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0607 -2.9870 -1.7101</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3231</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-214.4562 -170.8793 -182.2997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8568 0.7757 11.2122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.2445 18.3324 6.9120 -4.8568 0.7757 11.2122</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.6924 -209.0490 8.4634 116.5203 -97.6767 -52.7041 -53.3525 -9.4883 17.2978 21.7904</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8438.1051 -4541.1075 -1991.6638 -108.8810 94.2802 191.6978 147.6749 -87.6589 38.0431 -2469.9357 -1978.3331 -1279.1939 87.4469 107.0454 -132.1768</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.462857"
                                 y3="1.470679"
                                 z3="-0.472567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.44441"
                                 y3="-1.410034"
                                 z3="1.718933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.472979"
                                 y3="0.530692"
                                 z3="2.12461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.583454"
                                 y3="3.266925"
                                 z3="1.954845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.50456"
                                 y3="4.18423"
                                 z3="-0.992265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.245595"
                                 y3="1.824088"
                                 z3="-2.313581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.911194"
                                 y3="-2.356524"
                                 z3="1.28941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.428906"
                                 y3="-0.440017"
                                 z3="0.68176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.716308"
                                 y3="-4.726611"
                                 z3="1.226264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.427603"
                                 y3="4.326771"
                                 z3="-1.028668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.160681"
                                 y3="0.214209"
                                 z3="0.257538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.347536"
                                 y3="-0.633981"
                                 z3="-0.793561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.529178"
                                 y3="-0.267643"
                                 z3="0.801605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.112201"
                                 y3="0.85718"
                                 z3="1.691465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.209392"
                                 y3="2.2288"
                                 z3="0.99843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.838827"
                                 y3="2.606566"
                                 z3="0.408127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.047255"
                                 y3="-0.012394"
                                 z3="-0.879805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.341779"
                                 y3="-2.122612"
                                 z3="-0.4646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.108858"
                                 y3="-0.601557"
                                 z3="-0.125145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.749535"
                                 y3="-2.720437"
                                 z3="0.235916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.831388"
                                 y3="3.880648"
                                 z3="-0.446861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.272054"
                                 y3="1.209099"
                                 z3="-1.549658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.961912"
                                 y3="-1.908696"
                                 z3="0.530236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.45924"
                                 y3="-2.899011"
                                 z3="-0.85775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.381472"
                                 y3="0.072715"
                                 z3="-0.045576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.525183"
                                 y3="1.890457"
                                 z3="-1.457255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.663321"
                                 y3="-4.116813"
                                 z3="0.556149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.565393"
                                 y3="1.304924"
                                 z3="-0.71704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.523433"
                                 y3="-4.273709"
                                 z3="-0.53712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.473436"
                                 y3="-4.876665"
                                 z3="0.177551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.691523"
                                 y3="3.288016"
                                 z3="-2.040754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.492684"
                                 y3="0.436249"
                                 z3="1.117003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.881105"
                                 y3="-0.510445"
                                 z3="-1.757827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.217761"
                                 y3="-0.47746"
                                 z3="-0.044008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.445324"
                                 y3="0.951062"
                                 z3="2.577333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.96078"
                                 y3="2.154362"
                                 z3="0.181983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.079769"
                                 y3="2.697595"
                                 z3="1.211507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.579693"
                                 y3="3.792334"
                                 z3="-1.262149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.109921"
                                 y3="4.729995"
                                 z3="0.195957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.230278"
                                 y3="-2.230112"
                                 z3="1.202176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.261284"
                                 y3="-2.436708"
                                 z3="-1.443514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.435124"
                                 y3="-0.350107"
                                 z3="2.579401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.385756"
                                 y3="2.945999"
                                 z3="2.44279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.524772"
                                 y3="1.818891"
                                 z3="-0.606928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.384272"
                                 y3="-4.872788"
                                 z3="-0.850616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.520455"
                                 y3="-5.943509"
                                 z3="0.430923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.261947"
                                 y3="3.512008"
                                 z3="-1.696715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.048756"
                                 y3="3.418197"
                                 z3="-2.931718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.742269"
                                 y3="3.45222"
                                 z3="-2.329046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.625582"
                                 y3="1.608432"
                                 z3="-1.831889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.082628"
                                 y3="-1.30965"
                                 z3="1.127578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.537489"
                                 y3="-5.695497"
                                 z3="1.346068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.452863"
                                 y3="4.375337"
                                 z3="-0.813041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a53" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.2186999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O10/c22-5-7-4-10(25)14-15(16(7)26)13(8-2-1-3-9(24)12(8)18(14)28)21-20(30)19(29)17(27)11(6-23)31-21/h1-4,11,13,17,19-27,29-30H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,30,28,31,21,26,18,27,25,16,20,12,19,17,22,15,23,14,13,11,10,5,9,8,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3,28.1/rA:53OOOOOOO1OOOCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s11;s2s11;s3s13;s4s14;s1s15;s12;s12;s17;s18;s5s16;s6s17;s7s19s20;s18;s8s19;s22;s9s20;s25s26;s24;s27s29;s10s26;s11;s12;s13;s14;s15;s16;s21;s21;s2;s24;s3;s4;s28;s29;s30;s5;s31;s31;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1700399 0.1388168 0.0872643</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= 337 337 337 338 338 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 26565 NPrTT= 137220 LenC2= 22383 LenP2D= 68431.</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= 354 RedAO= T EigKep= 1.87D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 340 340 340 340 340 MxSgAt= 53 MxSgA2= 53.</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">-1563.15731528094</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.33918249893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181867217991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.56811277651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228930277571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.52046382907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.047648947435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.30328758950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.782823760431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.65747103567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354183446170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68312261096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025651575290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68568497694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002562365979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68599725238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312275436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600550961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008257232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600335081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002158795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600177771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001573104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600476299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002985285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600487345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600496016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600496268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600496322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68600496331</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">-1563.68600496331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1563.68600496</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.559110630885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.045609989251e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.936076391536e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1996918850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      399560 IEndB=      399560 NGot=  2818572288 MDV=   844022699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   844022699 LenY=   843896942</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62835 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.59758901e+00 -1.17517217e+00 -6.72785540e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 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 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">0.006367160 -0.013759381 -0.018728751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024743622 0.014888473 -0.002508340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019555101 -0.015603889 0.013934858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031478175 -0.000557334 0.008504386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009367487 0.022749573 -0.026717019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004088695 0.035708372 -0.012721363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039823417 -0.050850875 0.056975715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031161424 0.013558923 0.003894043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024209845 0.000577279 0.016547313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012522808 0.023461539 0.020713181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011663496 0.000808195 0.005321640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014575358 -0.018111879 -0.001911216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015245147 0.007520768 -0.001346287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003725441 -0.006619939 -0.015175122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014915287 -0.000198152 0.005711323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018948734 0.000801844 0.013112060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899521 0.004032007 -0.006127408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008740761 -0.001628530 -0.010503303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017234427 -0.016440867 -0.009149966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020226873 0.010767688 0.010442566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000604565 -0.006460795 0.010148331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009526786 -0.025845877 0.007931042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027958757 0.046347222 -0.042581383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002195024 0.008862022 -0.009919769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009393351 0.000018727 0.003905954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015651078 0.004701251 -0.001917337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013514618 -0.010023939 -0.006288301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003943843 0.003007122 0.001177975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004910028 -0.002150416 -0.002630446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013727759 -0.002427970 -0.007721218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005672613 -0.006313437 -0.024086893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005709350 0.010022822 0.003421494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005387691 0.008551336 -0.006736355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008608234 -0.007947983 -0.005936006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005614680 0.011950901 -0.009910873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003456165 -0.002840514 0.000976385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002897455 0.011958648 0.001978492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178004 -0.010743573 0.010091415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034901 0.003566776 0.002190184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006660494 -0.009153736 0.014023361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253417 0.004989082 -0.000416489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010777647 0.002625365 0.014893728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004491341 0.017323113 0.001520326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621253 -0.000250418 0.001478327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004689503 -0.001751798 -0.003065112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105155 -0.007737168 0.001813680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012043907 -0.007848230 -0.007750747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005007843 -0.001510655 -0.009404321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005204883 -0.000410726 0.004588790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015227233 -0.004517923 -0.007927164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020514401 -0.023987053 0.010276972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006625582 -0.015768082 -0.000341552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014533270 0.002662094 0.005949199</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056975715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014299096</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76572429961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577820968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053910077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577408125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004128437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577057475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003506501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577103724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577115088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577147215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577159702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577160134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577160157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577160169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76577160180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</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">-1563.76577160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.556655098791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036135700332e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.890159731023e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1996918850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      399560 IEndB=      399560 NGot=  2818572288 MDV=   844022699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   844022699 LenY=   843896942</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62835 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="354">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="354">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="354">-18.823322 -18.821945 -18.792734 -18.788513 -18.785472 -18.778390 -18.775321 -18.769374 -18.767555 -18.736238 -10.012481 -10.006263 -9.998554 -9.987436 -9.984317 -9.979142 -9.979042 -9.978821 -9.972529 -9.964870 -9.963682 -9.960839 -9.953947 -9.953171 -9.946788 -9.941230 -9.940481 -9.938646 -9.932424 -9.927597 -9.909893 -1.008273 -0.998362 -0.977115 -0.972124 -0.963264 -0.955687 -0.945121 -0.939219 -0.935109 -0.900799 -0.830830 -0.798313 -0.767898 -0.741286 -0.738977 -0.722205 -0.712556 -0.693968 -0.663554 -0.645932 -0.636540 -0.609926 -0.603094 -0.595654 -0.579720 -0.563878 -0.556524 -0.552103 -0.532427 -0.518272 -0.509616 -0.502306 -0.500143 -0.483506 -0.478415 -0.476159 -0.464876 -0.460908 -0.458414 -0.444520 -0.436782 -0.429892 -0.427883 -0.421644 -0.417413 -0.414594 -0.402891 -0.398625 -0.397397 -0.391312 -0.387875 -0.378670 -0.376470 -0.373565 -0.369662 -0.359844 -0.357492 -0.353484 -0.345523 -0.344345 -0.341775 -0.335466 -0.331251 -0.329098 -0.318911 -0.316415 -0.307643 -0.301960 -0.300966 -0.291086 -0.275316 -0.268980 -0.263087 -0.257077 -0.252226 -0.245594 -0.241258 -0.239583 -0.235685 -0.233301 -0.217672 -0.200509 -0.191002 -0.121970 -0.076096 -0.067982 -0.036322 -0.016657 -0.009487 0.008020 0.020839 0.033473 0.048139 0.053322 0.058466 0.066193 0.072265 0.074829 0.077905 0.082386 0.087471 0.093564 0.094637 0.103588 0.107713 0.109562 0.119506 0.121323 0.121590 0.128054 0.132597 0.132888 0.136718 0.145338 0.148817 0.154928 0.158679 0.164766 0.165830 0.172066 0.179942 0.180657 0.186519 0.190279 0.191386 0.196275 0.201029 0.212055 0.216214 0.217786 0.223145 0.228165 0.232034 0.235610 0.239772 0.243083 0.248996 0.253905 0.265459 0.267617 0.269448 0.276034 0.281761 0.288888 0.295418 0.299450 0.305603 0.309429 0.312356 0.317408 0.319786 0.323319 0.325866 0.335240 0.338101 0.345474 0.347416 0.349951 0.359750 0.361345 0.364284 0.369960 0.371091 0.374587 0.381655 0.383920 0.388532 0.393324 0.395395 0.401427 0.406694 0.417753 0.420345 0.426938 0.428848 0.440788 0.450424 0.455734 0.458421 0.463840 0.464926 0.478092 0.484545 0.493501 0.499240 0.506562 0.509746 0.523044 0.528648 0.537573 0.543358 0.549538 0.553917 0.565964 0.570086 0.588372 0.593716 0.600679 0.608398 0.622776 0.628974 0.639396 0.641817 0.649761 0.656588 0.663556 0.674795 0.684578 0.691233 0.706580 0.711172 0.717302 0.723947 0.740248 0.747484 0.762380 0.772765 0.786508 0.795819 0.800152 0.805390 0.810751 0.815474 0.827216 0.837733 0.845427 0.849776 0.853504 0.858952 0.869519 0.883355 0.890742 0.902004 0.910243 0.912471 0.924847 0.928759 0.944143 0.947738 0.958950 0.964210 0.971860 0.982955 0.996653 1.004555 1.020081 1.024646 1.028429 1.040011 1.044511 1.060606 1.064787 1.086838 1.098462 1.106666 1.111485 1.125500 1.132273 1.144353 1.148920 1.159278 1.164832 1.171541 1.181671 1.197073 1.199438 1.213875 1.220959 1.225790 1.238586 1.250505 1.266063 1.274921 1.290410 1.303447 1.321719 1.343725 1.391752 1.426562 1.438832 1.490314 1.519348 1.660084 1.683313 1.687383 1.696983 1.720477 1.744172 1.757783 1.766259 1.777665 1.837951 22.263537 22.411210 22.422642 22.504553 22.525476 22.554782 22.560819 22.568097 22.589118 22.594868 22.599067 22.626667 22.639541 22.644304 22.651984 22.686183 22.699995 22.717314 22.730894 22.758177 22.810118 41.461408 41.496127 41.496634 41.509683 41.524349 41.532214 41.538539 41.545685 41.554619 41.574786</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.556655098791D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T22:11:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O 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 H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        z3="-0.04400769"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.44532431"
                        y3="0.95106212"
                        z3="2.57733284"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.96078"
                        y3="2.15436249"
                        z3="0.18198321"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.07976946"
                        y3="2.69759505"
                        z3="1.21150748"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.57969266"
                        y3="3.792334"
                        z3="-1.26214881"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.10992073"
                        y3="4.72999547"
                        z3="0.19595678"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.23027773"
                        y3="-2.23011226"
                        z3="1.20217636"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.26128393"
                        y3="-2.4367081"
                        z3="-1.44351405"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.43512409"
                        y3="-0.35010693"
                        z3="2.57940148"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.38575604"
                        y3="2.9459987"
                        z3="2.44278968"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.52477168"
                        y3="1.8188912"
                        z3="-0.6069282"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.38427229"
                        y3="-4.8727878"
                        z3="-0.8506157"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.52045479"
                        y3="-5.9435093"
                        z3="0.43092272"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.26194663"
                        y3="3.51200759"
                        z3="-1.69671544"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.04875587"
                        y3="3.41819667"
                        z3="-2.9317175"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.74226922"
                        y3="3.45222014"
                        z3="-2.32904649"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.62558196"
                        y3="1.60843206"
                        z3="-1.83188941"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.08262759"
                        y3="-1.30964995"
                        z3="1.12757759"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.53748875"
                        y3="-5.69549718"
                        z3="1.34606806"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.45286303"
                        y3="4.37533745"
                        z3="-0.81304086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.2186999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22O10/c22-5-7-4-10(25)14-15(16(7)26)13(8-2-1-3-9(24)12(8)18(14)28)21-20(30)19(29)17(27)11(6-23)31-21/h1-4,11,13,17,19-27,29-30H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,30,28,31,21,26,18,27,25,16,20,12,19,17,22,15,23,14,13,11,10,5,9,8,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3,28.1/rA:53OOOOOOO1OOOCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s11;s2s11;s3s13;s4s14;s1s15;s12;s12;s17;s18;s5s16;s6s17;s7s19s20;s18;s8s19;s22;s9s20;s25s26;s24;s27s29;s10s26;s11;s12;s13;s14;s15;s16;s21;s21;s2;s24;s3;s4;s28;s29;s30;s5;s31;s31;s6;s8;s9;s10;/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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H22O10)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.46286"
                        y3="1.47068"
                        z3="-0.47257"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.44441"
                        y3="-1.41003"
                        z3="1.71893"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.47298"
                        y3="0.53069"
                        z3="2.12461"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.58345"
                        y3="3.26693"
                        z3="1.95485"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.50456"
                        y3="4.18423"
                        z3="-0.99227"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.2456"
                        y3="1.82409"
                        z3="-2.31358"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.91119"
                        y3="-2.35652"
                        z3="1.28941"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.42891"
                        y3="-0.44002"
                        z3="0.68176"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.71631"
                        y3="-4.72661"
                        z3="1.22626"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.4276"
                        y3="4.32677"
                        z3="-1.02867"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16068"
                        y3="0.21421"
                        z3="0.25754"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.34754"
                        y3="-0.63398"
                        z3="-0.79356"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52918"
                        y3="-0.26764"
                        z3="0.80161"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1122"
                        y3="0.85718"
                        z3="1.69147"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.20939"
                        y3="2.2288"
                        z3="0.99843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.83883"
                        y3="2.60657"
                        z3="0.40813"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.04726"
                        y3="-0.01239"
                        z3="-0.87981"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.34178"
                        y3="-2.12261"
                        z3="-0.4646"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.10886"
                        y3="-0.60156"
                        z3="-0.12515"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.74954"
                        y3="-2.72044"
                        z3="0.23592"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.83139"
                        y3="3.88065"
                        z3="-0.44686"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.27205"
                        y3="1.2091"
                        z3="-1.54966"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.96191"
                        y3="-1.9087"
                        z3="0.53024"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.45924"
                        y3="-2.89901"
                        z3="-0.85775"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.38147"
                        y3="0.07272"
                        z3="-0.04558"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.52518"
                        y3="1.89046"
                        z3="-1.45726"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.66332"
                        y3="-4.11681"
                        z3="0.55615"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.56539"
                        y3="1.30492"
                        z3="-0.71704"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.52343"
                        y3="-4.27371"
                        z3="-0.53712"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.47344"
                        y3="-4.87667"
                        z3="0.17755"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.69152"
                        y3="3.28802"
                        z3="-2.04075"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.49268"
                        y3="0.43625"
                        z3="1.1170"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.88111"
                        y3="-0.51045"
                        z3="-1.75783"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.21776"
                        y3="-0.47746"
                        z3="-0.04401"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.44532"
                        y3="0.95106"
                        z3="2.57733"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.96078"
                        y3="2.15436"
                        z3="0.18198"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.07977"
                        y3="2.6976"
                        z3="1.21151"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.57969"
                        y3="3.79233"
                        z3="-1.26215"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.10992"
                        y3="4.7300"
                        z3="0.19596"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.23028"
                        y3="-2.23011"
                        z3="1.20218"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.26128"
                        y3="-2.43671"
                        z3="-1.44351"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.43512"
                        y3="-0.35011"
                        z3="2.5794"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.38576"
                        y3="2.9460"
                        z3="2.44279"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.52477"
                        y3="1.81889"
                        z3="-0.60693"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.38427"
                        y3="-4.87279"
                        z3="-0.85062"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.52046"
                        y3="-5.94351"
                        z3="0.43092"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.26195"
                        y3="3.51201"
                        z3="-1.69672"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.04876"
                        y3="3.4182"
                        z3="-2.93172"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.74227"
                        y3="3.45222"
                        z3="-2.32905"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.62558"
                        y3="1.60843"
                        z3="-1.83189"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.08263"
                        y3="-1.30965"
                        z3="1.12758"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.53749"
                        y3="-5.6955"
                        z3="1.34607"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.45286"
                        y3="4.37534"
                        z3="-0.81304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 O 10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.2186999999997</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/C21H22O10/c22-5-7-4-10(25)14-15(16(7)26)13(8-2-1-3-9(24)12(8)18(14)28)21-20(30)19(29)17(27)11(6-23)31-21/h1-4,11,13,17,19-27,29-30H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,30,28,31,21,26,18,27,25,16,20,12,19,17,22,15,23,14,13,11,10,5,9,8,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3,28.1/rA:53OOOOOOO1OOOCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s11;s2s11;s3s13;s4s14;s1s15;s12;s12;s17;s18;s5s16;s6s17;s7s19s20;s18;s8s19;s22;s9s20;s25s26;s24;s27s29;s10s26;s11;s12;s13;s14;s15;s16;s21;s21;s2;s24;s3;s4;s28;s29;s30;s5;s31;s31;s6;s8;s9;s10;/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-31244.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=000156293-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000156293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 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 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="53">15.9949146 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 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="53">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000339 0.000073 0.050504 0.015302</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.431900e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3350.7763501645</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">832</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">354</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C21H22O10</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="-1.755385"
                                 y3="-0.82118"
                                 z3="0.615187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.913097"
                                 y3="-3.094137"
                                 z3="-0.718044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.481498"
                                 y3="-4.603086"
                                 z3="-0.90531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.851173"
                                 y3="-3.053429"
                                 z3="-1.444059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.116153"
                                 y3="0.890538"
                                 z3="0.394799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.773127"
                                 y3="1.389982"
                                 z3="1.857559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.311528"
                                 y3="1.735259"
                                 z3="-1.547077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.863009"
                                 y3="3.790972"
                                 z3="-1.693791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.222922"
                                 y3="0.064454"
                                 z3="-0.769878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.414617"
                                 y3="3.639367"
                                 z3="-0.360855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.402993"
                                 y3="-1.072158"
                                 z3="0.057398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.541491"
                                 y3="-0.21991"
                                 z3="0.98856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.285533"
                                 y3="-2.615283"
                                 z3="-0.019674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.442748"
                                 y3="-3.138701"
                                 z3="-0.905045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.842717"
                                 y3="-2.681255"
                                 z3="-0.455697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.864624"
                                 y3="-1.148277"
                                 z3="-0.317449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.340778"
                                 y3="1.245673"
                                 z3="0.599934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.993059"
                                 y3="-0.682157"
                                 z3="0.928977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.276936"
                                 y3="1.852982"
                                 z3="-0.293603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.940977"
                                 y3="-0.033475"
                                 z3="0.080598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.156602"
                                 y3="-0.57033"
                                 z3="0.275102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.821562"
                                 y3="1.955726"
                                 z3="0.968816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.541923"
                                 y3="1.197741"
                                 z3="-0.654432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.376469"
                                 y3="-1.787657"
                                 z3="1.727066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.006324"
                                 y3="3.169607"
                                 z3="-0.81685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.103329"
                                 y3="3.252326"
                                 z3="0.437254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.277397"
                                 y3="-0.554991"
                                 z3="0.037561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.178105"
                                 y3="3.845123"
                                 z3="-0.437592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.69857"
                                 y3="-2.283614"
                                 z3="1.674194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.640845"
                                 y3="-1.678507"
                                 z3="0.824036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.442306"
                                 y3="3.92646"
                                 z3="0.709272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.343475"
                                 y3="-0.657525"
                                 z3="-0.971553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.181297"
                                 y3="-0.393624"
                                 z3="2.022895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.361325"
                                 y3="-3.049985"
                                 z3="0.999404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.258904"
                                 y3="-2.764781"
                                 z3="-1.936882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.0629"
                                 y3="-3.148935"
                                 z3="0.528938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.659273"
                                 y3="-0.665515"
                                 z3="-1.294509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.362562"
                                 y3="-1.038958"
                                 z3="1.260202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.986736"
                                 y3="-0.807839"
                                 z3="-0.408017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.708542"
                                 y3="-2.946296"
                                 z3="-0.142867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.651362"
                                 y3="-2.23756"
                                 z3="2.414033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.588632"
                                 y3="-4.922381"
                                 z3="-1.196713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.729999"
                                 y3="-4.018017"
                                 z3="-1.643209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.382856"
                                 y3="4.824143"
                                 z3="-0.880639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.993878"
                                 y3="-3.132314"
                                 z3="2.299271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.668095"
                                 y3="-2.062174"
                                 z3="0.777956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.470923"
                                 y3="1.157275"
                                 z3="1.115578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.833354"
                                 y3="3.631897"
                                 z3="1.701355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.324292"
                                 y3="5.021629"
                                 z3="0.68064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.772658"
                                 y3="0.389905"
                                 z3="1.664346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.634243"
                                 y3="3.123065"
                                 z3="-1.878244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.10659"
                                 y3="-0.376566"
                                 z3="-0.671383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.72045"
                                 y3="2.688725"
                                 z3="-0.319409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a42" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a51" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a53" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.2186999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22O10/c22-5-7-4-10(25)14-15(16(7)26)13(8-2-1-3-9(24)12(8)18(14)28)21-20(30)19(29)17(27)11(6-23)31-21/h1-4,11,13,17,19-27,29-30H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,30,28,31,21,26,18,27,25,16,20,12,19,17,22,15,23,14,13,11,10,5,9,8,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3,28.1/rA:53OOOOOOO1OOOCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s11;s2s11;s3s13;s4s14;s1s15;s12;s12;s17;s18;s5s16;s6s17;s7s19s20;s18;s8s19;s22;s9s20;s25s26;s24;s27s29;s10s26;s11;s12;s13;s14;s15;s16;s21;s21;s2;s24;s3;s4;s28;s29;s30;s5;s31;s31;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1700399 0.1388168 0.0872643</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= 26565 NPrTT= 137220 LenC2= 22383 LenP2D= 68431.</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= 354 RedAO= T EigKep= 1.87D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 340 340 340 340 340 MxSgAt= 53 MxSgA2= 53.</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">-1563.29695954965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.34384027779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046880728141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.30045561931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043384658476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1561.70288815755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.597567461757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.64839229822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.945504140664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.31998648063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.328405817585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.68784380631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.367857325677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.75791259735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070068791040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76288106206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004968464707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76537065608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002489594021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76553904805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168391975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76556656808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027520032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76557301726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006449174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591209394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339076679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591350321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001409274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591346310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591425946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000796362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591433643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591434113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591434188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591434207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591434195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.76591434203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1563.76591434</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.556654426288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036135655143e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.890159860640e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1996919434.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      400144 IEndB=      400144 NGot=  2818572288 MDV=   844022115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   844022115 LenY=   843896358</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62835 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 2818571400 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1996534968.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 8.71D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 2.46D+02 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 7.34D-01 7.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 4.51D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">131 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 9.36D-08 1.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 1.10D-11 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 4.74D-15 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 785 with 162 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 279.04 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">346.368 -41.489 305.983 -18.830 -34.295 184.773</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">651.372 -89.797 567.219 -106.196 -121.461 407.448</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">PT8873.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T14:17:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.82333 -18.82193 -18.79274 -18.78852 -18.78547 -18.77838 -18.77533 -18.76937 -18.76756 -18.73623 -10.01249 -10.00627 -9.99854 -9.98743 -9.98431 -9.97913 -9.97904 -9.97883 -9.97255 -9.96488 -9.96368 -9.96084 -9.95396 -9.95318 -9.94680 -9.94125 -9.94049 -9.93865 -9.93242 -9.92760 -9.90989 -1.00828 -0.99835 -0.97712 -0.97212 -0.96326 -0.95568 -0.94513 -0.93921 -0.93510 -0.90079 -0.83083 -0.79832 -0.76789 -0.74128 -0.73897 -0.72221 -0.71256 -0.69397 -0.66355 -0.64593 -0.63654 -0.60993 -0.60309 -0.59565 -0.57971 -0.56388 -0.55651 -0.55210 -0.53243 -0.51827 -0.50961 -0.50231 -0.50014 -0.48350 -0.47841 -0.47616 -0.46487 -0.46091 -0.45841 -0.44452 -0.43678 -0.42989 -0.42788 -0.42164 -0.41741 -0.41459 -0.40289 -0.39863 -0.39740 -0.39131 -0.38787 -0.37867 -0.37647 -0.37357 -0.36966 -0.35984 -0.35749 -0.35348 -0.34552 -0.34435 -0.34178 -0.33547 -0.33126 -0.32910 -0.31891 -0.31641 -0.30764 -0.30196 -0.30096 -0.29108 -0.27531 -0.26898 -0.26309 -0.25708 -0.25222 -0.24559 -0.24125 -0.23958 -0.23569 -0.23331 -0.21768 -0.20050 -0.19101</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.12198 -0.07611 -0.06799 -0.03634 -0.01666 -0.00950 0.00802 0.02083 0.03347 0.04814 0.05331 0.05847 0.06619 0.07225 0.07482 0.07790 0.08238 0.08748 0.09357 0.09463 0.10358 0.10770 0.10956 0.11949 0.12133 0.12159 0.12806 0.13259 0.13288 0.13671 0.14534 0.14881 0.15491 0.15866 0.16477 0.16583 0.17206 0.17993 0.18064 0.18650 0.19027 0.19138 0.19625 0.20099 0.21206 0.21621 0.21778 0.22313 0.22815 0.23197 0.23560 0.23976 0.24306 0.24899 0.25389 0.26536 0.26761 0.26944 0.27605 0.28174 0.28878 0.29541 0.29944 0.30559 0.30941 0.31233 0.31739 0.31977 0.32329 0.32581 0.33521 0.33809 0.34549 0.34740 0.34995 0.35974 0.36133 0.36427 0.36995 0.37108 0.37456 0.38165 0.38389 0.38853 0.39328 0.39538 0.40139 0.40670 0.41774 0.42033 0.42691 0.42883 0.44074 0.45038 0.45576 0.45836 0.46381 0.46487 0.47807 0.48454 0.49349 0.49924 0.50656 0.50970 0.52304 0.52861 0.53754 0.54335 0.54948 0.55389 0.56595 0.57010 0.58835 0.59370 0.60064 0.60837 0.62278 0.62900 0.63938 0.64177 0.64972 0.65659 0.66354 0.67477 0.68458 0.69120 0.70658 0.71115 0.71729 0.72395 0.74023 0.74748 0.76236 0.77277 0.78649 0.79580 0.80013 0.80536 0.81073 0.81544 0.82720 0.83773 0.84542 0.84978 0.85349 0.85892 0.86952 0.88334 0.89074 0.90200 0.91023 0.91248 0.92484 0.92876 0.94413 0.94773 0.95895 0.96418 0.97184 0.98296 0.99664 1.00455 1.02009 1.02464 1.02843 1.03999 1.04455 1.06061 1.06476 1.08682 1.09846 1.10667 1.11149 1.12550 1.13228 1.14436 1.14892 1.15927 1.16484 1.17152 1.18166 1.19704 1.19944 1.21384 1.22093 1.22576 1.23858 1.25049 1.26605 1.27488 1.29041 1.30344 1.32173 1.34370 1.39175 1.42655 1.43883 1.49029 1.51934 1.66008 1.68330 1.68738 1.69698 1.72047 1.74417 1.75778 1.76624 1.77766 1.83789 22.26353 22.41121 22.42264 22.50454 22.52548 22.55478 22.56081 22.56810 22.58913 22.59486 22.59906 22.62667 22.63954 22.64430 22.65199 22.68617 22.69999 22.71731 22.73089 22.75816 22.81011 41.46141 41.49613 41.49663 41.50969 41.52435 41.53222 41.53855 41.54568 41.55462 41.57478</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O 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 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="53">-0.401778 -0.452992 -0.458141 -0.455865 -0.473985 -0.475682 -0.293749 -0.389373 -0.364992 -0.457270 0.019665 -0.623777 -0.170771 -0.195419 -0.087627 0.025374 0.387790 0.454805 -0.007486 0.000584 -0.393614 -0.091150 0.020691 -0.496720 0.082030 0.375661 0.167343 -0.537558 -0.227086 -0.421338 -0.494532 0.276655 0.284060 0.233143 0.239041 0.222615 0.247228 0.195913 0.266000 0.368517 0.278073 0.370790 0.369770 0.271754 0.242462 0.231200 0.379540 0.218221 0.218550 0.407931 0.385370 0.363194 0.366936</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 O 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">-0.401778 -0.084475 -0.087351 -0.086095 -0.094445 -0.067751 -0.293749 -0.004003 -0.001798 -0.090334 0.296320 -0.339717 0.062371 0.043622 0.134987 0.272602 0.387790 0.454805 -0.007486 0.000584 0.068299 -0.091150 0.020691 -0.218647 0.082030 0.375661 0.167343 -0.265805 0.015376 -0.190137 -0.057761</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">2.14258546e+00 -3.39533728e+00 1.72262250e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.46367618e+02 -4.14890620e+01 3.05983260e+02 -1.88296514e+01 -3.42949561e+01 1.84772757e+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">-0.0002 0.0003 0.0005 5.0699 7.2350 7.9020 33.6384 38.9295 43.9989</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">33.6316 38.9068 43.9920 57.5859 75.5124 85.6514 97.5072 99.5120 112.4838 142.1921 156.6059 160.8162 181.8198 197.7992 204.7691 216.2706 222.8460 231.3412 237.2051 260.6136 262.1597 281.7837 293.3179 308.3481 318.6266 326.4656 335.5187 352.0198 378.2530 406.0906 407.6257 417.4582 426.7702 430.1052 436.1455 436.6154 445.6187 462.1489 469.5809 469.9446 487.0809 493.8035 501.7028 513.2939 547.6092 561.5228 569.7177 573.8234 591.3701 600.7674 612.0093 631.6894 652.6171 658.1623 679.6691 685.5142 710.6771 749.3234 762.0028 780.6287 801.2772 834.1954 860.7378 864.2343 876.0310 878.3061 894.5726 934.6597 937.7501 942.1024 954.8217 966.9115 968.7141 974.1120 984.4348 1001.7902 1017.2998 1023.2077 1031.4560 1036.6966 1041.6213 1055.5491 1063.7019 1069.7737 1097.4004 1108.3410 1117.7483 1153.5191 1167.3280 1176.5146 1180.6371 1185.6298 1199.4928 1206.0642 1207.7379 1216.2422 1228.8210 1230.5860 1252.8847 1260.9454 1275.8326 1281.7143 1295.2261 1305.8688 1310.4124 1312.3253 1317.1442 1333.4081 1345.5361 1353.4934 1354.7232 1358.6460 1368.8827 1372.6413 1381.6472 1387.3864 1394.1671 1396.7239 1409.2686 1428.5898 1449.7368 1458.8143 1460.7815 1468.8972 1477.8648 1496.4119 1549.0006 1578.2025 1594.5603 1598.7427 1632.8514 2757.3928 2956.2471 2967.4511 2972.8071 2975.1094 2983.4140 2994.0939 3005.1792 3006.0464 3047.1481 3084.8063 3104.1969 3120.9488 3132.8754 3164.0141 3166.6334 3313.0254 3408.6100 3513.5469 3533.4840 3549.1816 3555.2146</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">6.5305 7.3389 6.6549 6.8652 6.3329 7.2578 7.5438 6.7949 6.0911 7.3471 4.3586 7.3090 6.5209 5.1443 4.2324 5.5119 4.1630 5.3968 5.0115 4.9087 5.0375 5.7145 5.1206 5.2562 3.2593 6.2599 6.5531 3.7567 5.3900 7.6240 6.5000 2.0611 2.0359 2.4585 1.5916 2.0856 1.3856 4.1365 4.7152 1.3853 3.4034 3.6202 1.4562 3.7755 3.8885 4.9808 4.1404 4.7686 5.1514 4.3696 2.5430 2.1966 2.4497 4.3825 5.4648 4.6957 4.4756 5.9047 5.0891 1.9507 4.0666 3.7053 2.1574 1.6813 1.3981 1.9819 3.0988 1.1018 4.7062 6.1764 5.9976 1.5087 2.0901 4.6314 5.3840 3.0981 3.1434 3.7465 5.7250 3.1806 2.8716 2.6367 2.6530 3.4004 2.8484 3.3708 2.6918 1.8025 1.2811 1.2820 1.2059 1.5362 1.5535 1.2707 1.3730 1.1916 1.6033 1.1627 1.2911 2.3824 1.3158 2.1985 1.3126 1.2487 1.2657 2.5994 3.0369 1.3333 1.2710 1.3602 2.2651 1.8692 1.2894 1.2988 2.7922 1.4100 2.8275 2.1020 4.0863 1.9247 2.6859 1.0901 1.9861 1.1519 2.6835 1.6779 2.5660 4.4700 6.3433 6.2289 5.4135 1.0706 1.0814 1.0838 1.0813 1.0704 1.0840 1.0863 1.0830 1.0638 1.0667 1.1020 1.0956 1.0891 1.0900 1.0985 1.0924 1.0686 1.0684 1.0659 1.0657 1.0657 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0044 0.0065 0.0076 0.0134 0.0213 0.0314 0.0423 0.0396 0.0454 0.0875 0.0630 0.1114 0.1270 0.1186 0.1046 0.1519 0.1218 0.1702 0.1661 0.1964 0.2040 0.2673 0.2596 0.2944 0.1950 0.3931 0.4346 0.2743 0.4544 0.7408 0.6363 0.2116 0.2185 0.2680 0.1784 0.2343 0.1621 0.5205 0.6126 0.1803 0.4757 0.5201 0.2160 0.5861 0.6870 0.9253 0.7918 0.9251 1.0614 0.9292 0.5612 0.5164 0.6147 1.1185 1.4874 1.3001 1.3318 1.9534 1.7410 0.7004 1.5383 1.5192 0.9417 0.7399 0.6322 0.9008 1.4611 0.5671 2.4383 3.2299 3.2216 0.8311 1.1556 2.5893 3.0742 1.8319 1.9167 2.3110 3.5886 2.0140 1.8357 1.7309 1.7686 2.2928 2.0210 2.4397 1.9814 1.4131 1.0285 1.0455 0.9903 1.2723 1.3169 1.0890 1.1800 1.0385 1.4264 1.0374 1.1941 2.2318 1.2620 2.1280 1.2974 1.2546 1.2806 2.6376 3.1042 1.3967 1.3558 1.4681 2.4493 2.0329 1.4235 1.4418 3.1404 1.5991 3.2380 2.4160 4.7816 2.3144 3.3260 1.3668 2.4970 1.4644 3.4532 2.2137 3.6276 6.5597 9.5026 9.3804 8.5039 4.7961 5.5685 5.6231 5.6304 5.5822 5.6846 5.7374 5.7626 5.6639 5.8354 6.1787 6.2200 6.2500 6.3033 6.4790 6.4542 6.9105 7.3138 7.7527 7.8397 7.9093 7.9335</array>
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                        id="a34"
                        x3="3.217761"
                        y3="-0.47746"
                        z3="-0.044008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.445324"
                        y3="0.951062"
                        z3="2.577333"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.96078"
                        y3="2.154362"
                        z3="0.181983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.079769"
                        y3="2.697595"
                        z3="1.211507"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.579693"
                        y3="3.792334"
                        z3="-1.262149"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.109921"
                        y3="4.729995"
                        z3="0.195957"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.230278"
                        y3="-2.230112"
                        z3="1.202176"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.261284"
                        y3="-2.436708"
                        z3="-1.443514"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.435124"
                        y3="-0.350107"
                        z3="2.579401"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.385756"
                        y3="2.945999"
                        z3="2.44279"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.524772"
                        y3="1.818891"
                        z3="-0.606928"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.384272"
                        y3="-4.872788"
                        z3="-0.850616"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.520455"
                        y3="-5.943509"
                        z3="0.430923"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.261947"
                        y3="3.512008"
                        z3="-1.696715"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.048756"
                        y3="3.418197"
                        z3="-2.931718"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.742269"
                        y3="3.45222"
                        z3="-2.329046"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.625582"
                        y3="1.608432"
                        z3="-1.831889"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.082628"
                        y3="-1.30965"
                        z3="1.127578"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.537489"
                        y3="-5.695497"
                        z3="1.346068"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.452863"
                        y3="4.375337"
                        z3="-0.813041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.2186999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22O10/c22-5-7-4-10(25)14-15(16(7)26)13(8-2-1-3-9(24)12(8)18(14)28)21-20(30)19(29)17(27)11(6-23)31-21/h1-4,11,13,17,19-27,29-30H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,30,28,31,21,26,18,27,25,16,20,12,19,17,22,15,23,14,13,11,10,5,9,8,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.3,28.1/rA:53OOOOOOO1OOOCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s11;s2s11;s3s13;s4s14;s1s15;s12;s12;s17;s18;s5s16;s6s17;s7s19s20;s18;s8s19;s22;s9s20;s25s26;s24;s27s29;s10s26;s11;s12;s13;s14;s15;s16;s21;s21;s2;s24;s3;s4;s28;s29;s30;s5;s31;s31;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
