<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189073</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="S"
                        id="a1"
                        x3="0.35058"
                        y3="-3.00294"
                        z3="-0.1734"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.43446"
                        y3="2.66136"
                        z3="0.74419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.72714"
                        y3="-3.09115"
                        z3="1.46909"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.79148"
                        y3="3.16064"
                        z3="-0.73866"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.5875"
                        y3="-4.0845"
                        z3="-0.35696"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.61431"
                        y3="-3.02462"
                        z3="-0.86565"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.3287"
                        y3="2.63774"
                        z3="1.66208"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.52973"
                        y3="3.5794"
                        z3="0.94704"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.34777"
                        y3="2.02947"
                        z3="-0.29663"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.91559"
                        y3="-0.22009"
                        z3="-0.02553"/>
                  <atom elementType="N"
                        id="a11"
                        x3="8.26707"
                        y3="-0.58861"
                        z3="-0.1929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.30894"
                        y3="-0.2854"
                        z3="-0.37835"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4232"
                        y3="-1.47108"
                        z3="-0.24404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.09593"
                        y3="0.01647"
                        z3="0.15616"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.49111"
                        y3="-0.20389"
                        z3="-0.14342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.98354"
                        y3="1.08036"
                        z3="0.34356"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.81855"
                        y3="-1.43738"
                        z3="-0.13022"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.76969"
                        y3="-0.3313"
                        z3="-0.55254"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.37123"
                        y3="0.94925"
                        z3="-0.37648"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.64095"
                        y3="0.16895"
                        z3="0.33045"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.75332"
                        y3="0.99754"
                        z3="-0.2615"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.61083"
                        y3="-1.2538"
                        z3="-0.19359"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.36273"
                        y3="0.89995"
                        z3="0.19296"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.86958"
                        y3="-0.36779"
                        z3="-0.14611"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.97426"
                        y3="-1.44928"
                        z3="-0.3437"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.76641"
                        y3="0.90763"
                        z3="-0.10047"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.21288"
                        y3="0.55728"
                        z3="0.07202"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.10044"
                        y3="0.82103"
                        z3="-0.97926"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.67674"
                        y3="0.01797"
                        z3="1.27893"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.45824"
                        y3="0.52695"
                        z3="-0.82459"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.03633"
                        y3="-0.26867"
                        z3="1.42763"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.92517"
                        y3="-0.01778"
                        z3="0.37622"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.37809"
                        y3="-2.3750"
                        z3="-0.03779"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.10352"
                        y3="-0.84279"
                        z3="-1.4690"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.20351"
                        y3="1.87613"
                        z3="-0.46421"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.31669"
                        y3="0.69271"
                        z3="1.24393"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.27442"
                        y3="1.96631"
                        z3="-0.26329"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.91314"
                        y3="-2.08992"
                        z3="-0.34567"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.0479"
                        y3="1.73988"
                        z3="0.35017"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.34236"
                        y3="-1.14265"
                        z3="0.09753"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.35836"
                        y3="-2.4358"
                        z3="-0.60342"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.84302"
                        y3="0.22779"
                        z3="-0.34612"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.57465"
                        y3="-1.37662"
                        z3="-0.74518"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.71814"
                        y3="-3.97661"
                        z3="1.86042"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.73352"
                        y3="1.26105"
                        z3="-1.90808"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.98623"
                        y3="-0.16498"
                        z3="2.10242"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.92356"
                        y3="4.09421"
                        z3="-0.95966"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.15316"
                        y3="0.72841"
                        z3="-1.63944"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.40443"
                        y3="-0.68438"
                        z3="2.3651"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.98509"
                        y3="-0.24346"
                        z3="0.49516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 N 2 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.3638999999997</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/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13,23,25,28H,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,28,29,20,18,22,19,25,21,23,17,14,12,27,24,15,16,13,26,11,10,9,4,7,8,3,5,6,2,1/E:(2,3)(4,5)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1,29.1,30.1/rA:50SSOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s1s12;;s10;s2s14;s13s15;s12;s12;s14s18;s15s19;s14;s16;s11s23;s22s24;s9s10;s26;s27;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s10;s25;s11;s11;s3;s28;s29;s4;s30;s31;s32;/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-6973.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=000189073.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189073</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 2 2 2 2 3 4 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 5 6 13 4 7 8 16 44 47 26 15 26 40 24 42 43 13 18 19 17 16 20 22 17 21 23 33 20 34 21 35 36 37 25 38 24 39 25 41 27 28 29 30 45 31 46 32 48 32 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.6874 1.4434 1.4411 1.7177 1.6916 1.4373 1.4435 1.7209 0.9681 0.9684 1.2134 1.4294 1.4147 1.0239 1.4156 1.0108 1.0102 1.4 1.4718 1.4096 1.4004 1.3982 1.4733 1.4146 1.405 1.4148 1.3991 1.0958 1.3375 1.1013 1.3877 1.0941 1.1018 1.1 1.3855 1.0996 1.4068 1.0953 1.4178 1.0901 1.4983 1.4009 1.4009 1.3979 1.0913 1.3974 1.0901 1.3988 1.0897 1.3995 1.0896 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 3 3 5 5 6 4 4 4 7 7 8 1 2 15 15 26 24 24 42 13 13 18 1 1 12 16 16 20 10 10 17 2 2 14 13 13 15 12 12 20 12 12 21 14 14 18 15 15 19 14 14 25 16 16 24 11 11 23 22 22 24 9 9 10 26 26 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 2 2 2 3 4 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">5 6 13 6 13 13 7 8 16 8 16 16 44 47 26 40 40 42 43 43 18 19 19 12 17 17 20 22 22 17 21 21 14 23 23 15 33 33 20 34 34 21 35 35 18 36 36 19 37 37 25 38 38 24 39 39 23 25 25 24 41 41 10 27 27 28 29 29 30 45 45 31 46 46 32 48 48 32 49 49 31 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">103.2762 105.7297 100.7885 119.8387 111.7311 112.8744 105.7975 102.9377 100.8571 120.2959 112.2744 112.0184 116.0524 115.6413 125.869 115.8158 118.2914 116.2014 116.1237 111.9416 120.2636 119.2971 120.4225 121.5792 117.8389 120.5643 122.164 119.0361 118.7936 117.7944 122.4233 119.7808 121.8506 117.2616 120.8823 119.8235 119.6734 120.5019 123.8277 114.4437 121.708 120.7416 119.2363 120.0219 121.7683 115.9716 122.2374 119.7833 120.0636 120.153 120.7753 119.0835 120.1412 119.8228 120.1544 120.0186 120.2797 119.9865 119.5686 119.9125 120.0166 120.068 122.5538 124.6047 112.8383 118.7662 120.588 120.6108 119.5221 120.1063 120.3695 119.5234 120.3745 120.0969 120.0757 119.8544 120.069 120.0808 119.9016 120.0171 120.1829 119.9209 119.8957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">5 6 13 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 26 26 40 40 15 15 40 40 42 42 43 43 18 18 19 19 13 13 19 19 13 13 18 18 1 1 12 12 20 20 22 22 16 16 22 22 16 16 20 20 10 10 21 21 10 10 17 17 2 2 14 14 12 12 34 34 12 12 35 35 14 14 38 38 16 16 39 39 11 11 23 23 9 9 10 10 26 26 29 29 26 26 28 28 27 27 45 45 27 27 46 46 28 28 48 48 29 29 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">3 3 3 13 13 13 13 13 13 4 4 4 16 16 16 16 16 16 15 15 15 15 26 26 26 26 24 24 24 24 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 17 17 17 17 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">44 44 44 12 17 12 17 12 17 47 47 47 14 23 14 23 14 23 17 21 17 21 9 27 9 27 23 25 23 25 1 17 1 17 20 34 20 34 21 35 21 35 15 33 15 33 2 23 2 23 18 36 18 36 25 38 25 38 13 33 13 33 19 37 19 37 24 39 24 39 14 36 14 36 15 37 15 37 24 41 24 41 11 25 11 25 22 41 22 41 28 29 28 29 30 45 30 45 31 46 31 46 32 48 32 48 32 49 32 49 31 50 31 50 30 50 30 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">32.086 -94.6098 147.6948 84.716 -93.7682 -166.1601 15.3557 -27.613 153.9028 99.8708 -27.2084 -143.0408 -73.7375 105.4194 38.4794 -142.3637 177.3896 -3.4535 -175.9057 4.5316 2.2789 -177.2838 1.0394 -179.5847 -177.1047 2.2712 -23.8541 160.8388 -158.6966 25.9963 4.0543 -177.5024 -177.4281 1.0152 -115.9097 62.4621 65.5895 -116.0387 -0.8719 178.9557 177.6433 -2.5291 178.1546 -2.228 -0.3457 179.2717 -1.966 178.9073 178.9621 -0.1646 134.7111 -46.9868 -46.2148 132.0873 0.3008 -179.7222 -178.8027 1.1743 179.9485 0.3344 -0.4768 179.9091 -179.8263 0.1002 0.6194 -179.4541 -179.4285 1.3062 -0.263 -179.5283 175.7084 -2.4869 -2.5493 179.2554 0.0578 -179.8686 -179.7685 0.3051 -0.0077 179.3697 -179.9845 -0.607 -174.7716 0.5551 4.4947 179.8214 174.9193 -4.4578 -0.4213 -179.7984 60.9728 -116.8886 -118.3881 63.7505 -178.6376 0.8294 -0.7768 178.6902 178.3629 -0.8062 0.5412 -178.6279 0.4562 -179.9013 -179.0094 0.6331 0.0152 -179.7465 179.1867 -0.5751 0.0936 179.8216 -179.5481 0.1799 -0.3313 179.9406 179.4302 -0.2979</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 27966 NPrTT= 142502 LenC2= 19514 LenP2D= 57626.</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= 372 RedAO= T EigKep= 3.68D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 24 out of a maximum of 263</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00036 0.00178 0.00318 0.00593 0.01081 0.01102 0.01248 0.01320 0.01389 0.01412 0.01484 0.01510 0.01690 0.01745 0.01771 0.01792 0.01803 0.01838 0.01871 0.01912 0.01960 0.02032 0.02040 0.02046 0.02050 0.02061 0.02074 0.02087 0.02090 0.02095 0.02100 0.02102 0.02106 0.02109 0.02111 0.02115 0.02130 0.02137 0.02159 0.02211 0.02430 0.02945 0.04913 0.10402 0.10434 0.11760 0.12991 0.13853 0.15460 0.15684 0.15884 0.15930 0.15991 0.15994 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16011 0.16024 0.16049 0.16067 0.16105 0.16157 0.16493 0.18275 0.19137 0.20246 0.20988 0.21997 0.22001 0.22375 0.22508 0.22703 0.22915 0.23170 0.23460 0.23523 0.23673 0.24192 0.24622 0.24728 0.24904 0.25000 0.25021 0.25597 0.27234 0.27588 0.30154 0.32154 0.32500 0.32691 0.33066 0.33492 0.33790 0.34121 0.34163 0.34209 0.34457 0.34669 0.34793 0.34810 0.34819 0.34849 0.34867 0.35330 0.35714 0.36290 0.36771 0.37974 0.40968 0.41109 0.41568 0.41700 0.41845 0.41896 0.42882 0.43640 0.43850 0.43983 0.44422 0.44616 0.44882 0.45672 0.45797 0.45881 0.45889 0.45939 0.46418 0.46820 0.47304 0.49145 0.49850 0.51904 0.52518 0.53734 0.55304 0.59811 0.94929 0.97799 0.98722 1.00763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.82631877D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00167206 0.00000206 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000042 0.000008 0.009298 0.001672</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">-1.510251e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 2 2 2 2 3 4 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 5 6 13 4 7 8 16 44 47 26 15 26 40 24 42 43 13 18 19 17 16 20 22 17 21 23 33 20 34 21 35 36 37 25 38 24 39 25 41 27 28 29 30 45 31 46 32 48 32 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8611 1.6196 1.6213 1.8892 1.8609 1.6207 1.6187 1.8933 1.0019 1.0019 1.2688 1.415 1.4028 1.0223 1.3873 1.0164 1.0162 1.4227 1.4636 1.4328 1.3995 1.4219 1.4631 1.434 1.4168 1.4258 1.3985 1.0967 1.3729 1.0937 1.4006 1.0939 1.0939 1.0911 1.3977 1.094 1.4224 1.0956 1.4294 1.0963 1.5059 1.419 1.4211 1.4093 1.0947 1.4118 1.0976 1.4152 1.0952 1.4141 1.0952 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 3 3 5 5 6 4 4 4 7 7 8 1 2 15 15 26 24 24 42 13 13 18 1 1 12 16 16 20 10 10 17 2 2 14 13 13 15 12 12 20 12 12 21 14 14 18 15 15 19 14 14 25 16 16 24 11 11 23 22 22 24 9 9 10 26 26 28 27 27 30 27 27 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 2 2 2 3 4 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">5 6 13 6 13 13 7 8 16 8 16 16 44 47 26 40 40 42 43 43 18 19 19 12 17 17 20 22 22 17 21 21 14 23 23 15 33 33 20 34 34 21 35 35 18 36 36 19 37 37 25 38 38 24 39 39 23 25 25 24 41 41 10 27 27 28 29 29 30 45 45 31 46 46 32 48 48 32 49 49 31 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">108.9878 107.2805 95.8733 118.6097 109.0304 114.5001 107.2873 109.1448 95.7073 118.6928 114.1719 109.2436 107.2358 107.2475 128.2411 115.463 116.2503 121.0465 120.8071 118.1458 123.3323 113.4275 123.2402 122.0754 112.5112 125.4103 123.7406 113.3325 122.9253 117.5643 123.8777 118.556 121.5976 112.3838 126.0187 118.8839 119.3145 121.801 124.9942 115.7725 119.2257 123.4801 118.5339 117.9847 125.0239 115.8262 119.1444 120.24 118.8785 120.8806 122.9667 118.6202 118.4084 118.6433 119.8176 121.5384 120.8889 121.2537 117.8569 121.1793 119.4724 119.3481 122.8735 121.9343 115.1854 117.0038 123.7708 119.2057 120.4457 118.1578 121.3955 120.2688 121.2348 118.4341 120.1067 119.8495 120.0437 120.1455 119.7822 120.0683 119.8143 120.1738 120.0089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">5 6 13 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 26 26 40 40 15 15 40 40 42 42 43 43 18 18 19 19 13 13 19 19 13 13 18 18 1 1 12 12 20 20 22 22 16 16 22 22 16 16 20 20 10 10 21 21 10 10 17 17 2 2 14 14 12 12 34 34 12 12 35 35 14 14 38 38 16 16 39 39 11 11 23 23 9 9 10 10 26 26 29 29 26 26 28 28 27 27 45 45 27 27 46 46 28 28 48 48 29 29 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">3 3 3 13 13 13 13 13 13 4 4 4 16 16 16 16 16 16 15 15 15 15 26 26 26 26 24 24 24 24 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 17 17 17 17 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">44 44 44 12 17 12 17 12 17 47 47 47 14 23 14 23 14 23 17 21 17 21 9 27 9 27 23 25 23 25 1 17 1 17 20 34 20 34 21 35 21 35 15 33 15 33 2 23 2 23 18 36 18 36 25 38 25 38 13 33 13 33 19 37 19 37 24 39 24 39 14 36 14 36 15 37 15 37 24 41 24 41 11 25 11 25 22 41 22 41 28 29 28 29 30 45 30 45 31 46 31 46 32 48 32 48 32 49 32 49 31 50 31 50 30 50 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">67.887 -61.7095 -179.6524 73.7851 -105.6071 -173.7898 6.818 -38.242 142.3657 61.3756 -68.4393 178.8975 -72.8284 107.1421 39.0231 -141.0065 174.591 -5.4386 -179.2599 1.2561 -1.8288 178.6873 3.943 -176.9931 -173.471 5.5929 -0.1015 179.6225 -179.8156 -0.0916 0.8336 -179.8553 -179.2123 0.0988 179.5132 0.5316 -0.4364 -179.418 -0.2626 179.3164 179.6915 -0.7295 179.669 -0.6077 0.3009 -179.9759 0.1824 -179.7838 179.739 -0.2272 -178.207 0.9258 2.278 -178.5892 0.2583 -178.9464 179.8191 0.6144 179.9498 0.2337 -0.538 179.7459 179.8682 -0.4855 0.389 -179.9647 179.8561 0.1543 -0.175 -179.8768 -179.5207 1.373 -0.5715 -179.6779 0.0248 -179.6143 -179.5564 0.8045 0.1082 -179.7342 179.3145 -0.528 -179.7228 0.544 -0.0264 -179.7595 179.7467 -0.4106 -0.5211 179.3215 19.7799 -158.5901 -159.2937 22.3363 -179.7019 -0.0658 -1.2543 178.3819 179.3896 2.306 1.0534 -176.0302 0.4855 -179.6157 -179.1386 0.7601 -0.0856 -179.3627 177.0786 -2.1984 0.4956 179.8659 -179.4029 -0.0326 -0.6943 179.9344 178.5807</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="0.350582"
                                 y3="-3.00294"
                                 z3="-0.173398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.434458"
                                 y3="2.661363"
                                 z3="0.74419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.727139"
                                 y3="-3.091153"
                                 z3="1.469089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.791475"
                                 y3="3.160641"
                                 z3="-0.738657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.587498"
                                 y3="-4.084502"
                                 z3="-0.356961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.614314"
                                 y3="-3.02462"
                                 z3="-0.865645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.328696"
                                 y3="2.637744"
                                 z3="1.662084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.52973"
                                 y3="3.579398"
                                 z3="0.947044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.347769"
                                 y3="2.029468"
                                 z3="-0.296632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.915594"
                                 y3="-0.220091"
                                 z3="-0.025532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="8.267068"
                                 y3="-0.588607"
                                 z3="-0.192896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.30894"
                                 y3="-0.285397"
                                 z3="-0.37835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.423203"
                                 y3="-1.47108"
                                 z3="-0.244038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.095934"
                                 y3="0.016471"
                                 z3="0.156157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.491107"
                                 y3="-0.203885"
                                 z3="-0.143416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.983542"
                                 y3="1.080358"
                                 z3="0.343562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.818548"
                                 y3="-1.437381"
                                 z3="-0.130219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.769685"
                                 y3="-0.331299"
                                 z3="-0.552539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.371232"
                                 y3="0.949248"
                                 z3="-0.376482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.640945"
                                 y3="0.168949"
                                 z3="0.330454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.753324"
                                 y3="0.997544"
                                 z3="-0.261498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.610831"
                                 y3="-1.253799"
                                 z3="-0.193588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.362734"
                                 y3="0.899952"
                                 z3="0.192957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.869583"
                                 y3="-0.367786"
                                 z3="-0.146109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.974262"
                                 y3="-1.449282"
                                 z3="-0.343703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.76641"
                                 y3="0.907633"
                                 z3="-0.100472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.212885"
                                 y3="0.557282"
                                 z3="0.072023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.100435"
                                 y3="0.821031"
                                 z3="-0.979261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.676741"
                                 y3="0.01797"
                                 z3="1.278932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.458244"
                                 y3="0.526947"
                                 z3="-0.824592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.036332"
                                 y3="-0.268674"
                                 z3="1.427634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.925172"
                                 y3="-0.017782"
                                 z3="0.376216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.378089"
                                 y3="-2.374997"
                                 z3="-0.037788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.103516"
                                 y3="-0.842794"
                                 z3="-1.468996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.203513"
                                 y3="1.876127"
                                 z3="-0.464206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.316694"
                                 y3="0.692714"
                                 z3="1.243926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.274419"
                                 y3="1.966308"
                                 z3="-0.263292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.913136"
                                 y3="-2.089924"
                                 z3="-0.345673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.047895"
                                 y3="1.739883"
                                 z3="0.350166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.342355"
                                 y3="-1.142645"
                                 z3="0.097526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.35836"
                                 y3="-2.435804"
                                 z3="-0.603422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.843018"
                                 y3="0.227794"
                                 z3="-0.346121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.574647"
                                 y3="-1.376624"
                                 z3="-0.745179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.718139"
                                 y3="-3.976611"
                                 z3="1.860416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.733523"
                                 y3="1.261046"
                                 z3="-1.908083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.986225"
                                 y3="-0.16498"
                                 z3="2.102424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.923557"
                                 y3="4.094208"
                                 z3="-0.959664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.153163"
                                 y3="0.728409"
                                 z3="-1.639444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.404427"
                                 y3="-0.684375"
                                 z3="2.365102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.985094"
                                 y3="-0.243458"
                                 z3="0.495155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.3638999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13,23,25,28H,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,28,29,20,18,22,19,25,21,23,17,14,12,27,24,15,16,13,26,11,10,9,4,7,8,3,5,6,2,1/E:(2,3)(4,5)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1,29.1,30.1/rA:50SSOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s1s12;;s10;s2s14;s13s15;s12;s12;s14s18;s15s19;s14;s16;s11s23;s22s24;s9s10;s26;s27;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s10;s25;s11;s11;s3;s28;s29;s4;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.085771 5.970885 5.214926 5.280510 5.676033 7.821088 2.792355 2.492735 10.145385 2.431568 2.804217 5.945650 1.414814 6.764490 2.439334 3.776522 1.387708 4.510718 0.000000 4.605391 4.029768 4.606889 4.522801 5.921334 3.544937 4.497943 5.050268 9.541854 8.590502 3.716255 4.413412 5.038974 1.414576 7.179301 2.423991 6.432312 3.008648 5.450488 2.485816 6.750972 0.000000 7.177239 2.669209 7.022632 3.548238 8.570468 6.250632 3.792577 2.905507 10.781019 10.341482 2.447688 6.195149 7.201507 2.433162 8.928724 1.399071 8.514749 4.813298 6.758179 3.795390 8.129357 2.803074 0.000000 7.031512 3.987256 6.910515 4.719710 8.334656 5.932483 4.984040 4.309345 11.471638 10.786862 1.415597 6.565269 7.376420 2.816407 9.362125 2.427766 8.753737 5.116197 7.363223 4.289123 8.731092 2.426774 1.406777 0.000000 5.836834 4.522379 5.789150 5.115852 7.071157 4.665111 5.265547 5.210687 10.892577 9.971028 2.453663 5.783745 6.398278 2.434421 8.558832 2.802309 7.795743 4.355682 6.783754 3.766187 8.106127 1.385530 2.440864 1.417842 0.000000 6.440614 9.404520 6.973729 8.872470 6.515405 7.534039 8.463488 10.688598 1.213364 1.414661 13.119406 5.221084 4.954022 8.910733 2.532651 9.761586 3.766944 6.667822 4.404033 7.456558 3.018725 9.623570 11.133014 11.705772 10.998920 0.000000 7.470911 10.874046 7.964095 10.369277 7.305831 8.658769 9.894361 12.156803 2.404557 2.427215 14.527639 6.591445 6.142847 10.323338 3.804921 11.211928 4.830091 8.056121 5.871942 8.866109 4.493635 10.977404 12.580868 13.116947 12.358223 1.498262 0.000000 8.413669 11.807238 9.086832 11.142952 8.177399 9.526216 10.910725 13.070589 3.082770 3.483783 15.452042 7.515591 7.097870 11.282516 4.795310 12.158931 5.806860 8.954830 6.757363 9.850637 5.397957 11.919562 13.514335 14.045242 13.285554 2.495484 1.400895 0.000000 7.785784 11.433819 8.032449 11.114432 7.522320 9.088353 10.349821 12.719743 3.457259 3.063043 15.028361 7.185983 6.606319 10.831027 4.426265 11.745884 5.263629 8.649762 6.585372 9.367053 5.250955 11.454038 13.114311 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8109</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">56.8647 -34.6309 -22.2338 -2.2894 -22.3897 -18.6309</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="0.063223"
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                                 z3="-0.106578">
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                              </property>
                           </atom>
                           <atom elementType="S"
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                                 x3="4.467599"
                                 y3="3.011074"
                                 z3="0.181266">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.601892"
                                 y3="-3.567551"
                                 z3="1.673422">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.87114"
                                 y3="3.135511"
                                 z3="-1.577107">
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                                 x3="-1.20855"
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                                 z3="-0.311867">
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                                 z3="-1.018811">
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                              </property>
                           </atom>
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                           </atom>
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                                 x3="-3.951176"
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                                 y3="-0.290568"
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                              </property>
                           </atom>
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                                 y3="-0.60647"
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                           </atom>
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                                 id="a13"
                                 x3="-0.541529"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.16885"
                                 y3="0.130575"
                                 z3="-0.020111">
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                                 x3="5.076133"
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                           </atom>
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                                 x3="-1.937856"
                                 y3="-1.613785"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a18"
                                 x3="1.814475"
                                 y3="-0.757086"
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                           </atom>
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                                 x3="-0.298838"
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                                 z3="0.040325">
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                                 y3="0.280031"
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                                 id="a21"
                                 x3="-1.691363"
                                 y3="0.815601"
                                 z3="0.046409">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a22"
                                 x3="4.820091"
                                 y3="-1.142798"
                                 z3="-0.123724">
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                                 id="a23"
                                 x3="6.471722"
                                 y3="1.135986"
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                           </atom>
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                                 id="a24"
                                 x3="7.073056"
                                 y3="-0.149525"
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                           </atom>
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                                 id="a25"
                                 x3="6.210171"
                                 y3="-1.286294"
                                 z3="-0.149153">
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                                 id="a26"
                                 x3="-4.770137"
                                 y3="0.869753"
                                 z3="0.029812">
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                                 id="a27"
                                 x3="-6.248893"
                                 y3="0.593998"
                                 z3="0.099358">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a28"
                                 x3="-7.11867"
                                 y3="1.634447"
                                 z3="-0.318421">
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                           </atom>
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                                 id="a29"
                                 x3="-6.803967"
                                 y3="-0.620652"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-8.51612"
                                 y3="1.456621"
                                 z3="-0.277501">
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                                 x3="-8.204146"
                                 y3="-0.795646"
                                 z3="0.629506">
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                                 y3="0.238755"
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                                 x3="-2.537716"
                                 y3="-2.5313"
                                 z3="-0.081037">
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                                 x3="2.185815"
                                 y3="-1.784456"
                                 z3="-0.078796">
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                                 y3="1.56954"
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                                 id="a36"
                                 x3="2.340847"
                                 y3="1.306854"
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                                 x3="-2.147627"
                                 y3="1.806105"
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                                 y3="-2.042665"
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
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                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
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                           <bond atomRefs2="a27 a28" order="S"/>
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                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.3638999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13,23,25,28H,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,28,29,20,18,22,19,25,21,23,17,14,12,27,24,15,16,13,26,11,10,9,4,7,8,3,5,6,2,1/E:(2,3)(4,5)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1,29.1,30.1/rA:50SSOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s1s12;;s10;s2s14;s13s15;s12;s12;s14s18;s15s19;s14;s16;s11s23;s22s24;s9s10;s26;s27;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s10;s25;s11;s11;s3;s28;s29;s4;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 7.863167 0.000000 1.861080 7.774865 0.000000 7.787538 1.860946 8.135414 0.000000 1.619561 9.410003 2.836899 9.239574 0.000000 1.621315 7.513530 2.808010 7.327626 2.786816 0.000000 7.492110 1.620741 7.262718 2.807576 8.963134 7.483689 0.000000 9.409875 1.618694 9.231601 2.838855 10.977597 8.980477 2.786774 0.000000 7.063919 8.831548 7.651918 8.397757 7.233659 8.176578 7.662727 10.241560 0.000000 5.152190 9.036882 5.865261 8.676167 5.033733 6.441881 8.009733 10.592331 2.347254 0.000000 8.981472 5.182439 8.688274 5.911452 10.532341 7.919254 6.446599 5.093662 12.975510 12.404566 0.000000 2.906551 5.477913 3.416515 5.365141 4.187380 3.440831 4.877137 7.089196 5.371361 4.323119 8.100837 0.000000 1.889242 6.885546 2.784320 6.726401 2.861397 2.956072 6.274215 8.492790 5.321795 3.701143 9.105527 1.422715 0.000000 5.478963 2.902943 5.409933 3.397427 7.088058 4.867837 3.431211 4.188966 8.692890 8.129877 4.305381 3.880783 5.056377 0.000000 4.098171 7.763670 4.810150 7.454472 4.365776 5.289550 6.815309 9.345497 2.968603 1.415035 10.990965 2.909317 2.425116 6.722256 0.000000 6.886863 1.893260 6.753824 2.783577 8.492996 6.273305 2.953671 2.867874 9.422083 9.149899 3.703220 5.060216 6.336976 1.421874 7.770833 0.000000 2.748151 7.903878 3.636962 7.657766 2.967455 4.057458 7.125426 9.515770 4.365076 2.421753 10.474880 2.507989 1.399480 6.351013 1.416753 7.566629 0.000000 3.252312 4.613144 3.501066 4.667740 4.802664 3.167559 4.347470 6.175078 6.736840 5.786363 6.655222 1.463595 2.540596 2.516159 4.372868 3.816497 3.848943 0.000000 4.180142 5.314232 4.625584 5.109438 5.235077 4.827173 4.442056 6.902216 4.243444 3.770106 8.804871 1.432779 2.387024 4.499989 2.450759 5.403851 2.808666 2.548316 0.000000 4.615016 3.250692 4.696278 3.462513 6.174232 4.350497 3.171008 4.804472 7.242753 6.687352 5.768437 2.516293 3.814318 1.463067 5.286562 2.544253 5.022466 1.372910 3.037233 0.000000 4.657882 6.539962 5.207515 6.241733 5.327640 5.592868 5.531506 8.087768 2.895462 2.506913 10.205422 2.495726 2.774480 5.900490 1.425827 6.779764 2.443646 3.843111 1.400617 4.437632 0.000000 5.307336 4.179943 5.186749 4.617007 6.892280 4.396909 4.815223 5.242224 9.672426 8.815616 3.731715 4.494861 5.391712 1.433990 7.403261 2.386038 6.774774 3.031836 5.431377 2.545120 6.801713 0.000000 7.908594 2.748954 7.700263 3.650924 9.519309 7.120920 4.046667 2.971636 10.819857 10.517167 2.444133 6.356621 7.568146 2.513194 9.127932 1.398491 8.848022 5.027557 6.786912 3.854421 8.169397 2.818331 0.000000 7.767955 4.103735 7.523057 4.828751 9.347702 6.792117 5.280785 4.376109 11.593188 11.025118 1.387300 6.730115 7.772328 2.918099 9.612524 2.426099 9.129135 5.293740 7.417610 4.381146 8.818159 2.462802 1.422371 0.000000 6.532352 4.648990 6.322872 5.202161 8.077804 5.482213 5.569578 5.327427 11.036866 10.213298 2.454678 5.892388 6.765485 2.488205 8.800929 2.760916 8.155246 4.429148 6.797951 3.834359 8.178659 1.397699 2.442607 1.429396 0.000000 6.514890 9.483879 7.158898 9.076758 6.434297 7.755399 8.356619 10.968572 1.268757 1.402774 13.274508 5.337240 4.952763 8.969636 2.535229 9.852631 3.767716 6.782835 4.475980 7.506999 3.079295 9.800327 11.245012 11.887389 11.191414 0.000000 7.524432 10.985998 8.168808 10.568108 7.162359 8.844027 9.835421 12.463142 2.428686 2.456258 14.729713 6.716710 6.155809 10.428729 3.826246 11.342613 4.845696 8.176740 5.950776 8.968526 4.563221 11.206633 12.732370 13.343749 12.602600 1.505854 0.000000 8.828968 11.678459 9.520257 11.163038 8.502449 10.078538 10.516118 13.090359 2.855753 3.709311 15.691904 7.811906 7.382171 11.391168 4.995015 12.207221 6.120906 9.252348 6.897673 9.930320 5.500842 12.259078 13.603876 14.305581 13.646149 2.494319 1.419009 0.000000 7.477110 11.849085 8.044573 11.521387 6.855118 8.903991 10.702452 13.365680 3.704841 2.932717 15.275462 7.187660 6.388118 11.015148 4.316375 12.034363 5.006505 8.641174 6.653382 9.577842 5.337777 11.657357 13.403099 13.900443 13.051827 2.581908 1.421107 2.449710 0.000000 9.907944 13.084484 10.591815 12.567890 9.413902 11.201370 11.907465 14.493425 4.256410 4.888225 17.059893 9.115295 8.582244 12.756688 6.246221 13.598142 7.263199 10.568107 8.261404 11.294676 6.862443 13.588051 14.994331 15.673079 14.980110 3.804108 2.454884 1.409313 2.826804 0.000000 8.728436 13.238774 9.290830 12.889363 7.961427 10.161262 12.073685 14.744162 4.867591 4.330983 16.680321 8.589037 7.746902 12.424609 5.720588 13.445462 6.355583 10.040123 8.060745 10.988521 6.734423 13.050617 14.814763 15.306824 14.443669 3.863367 2.456661 2.825275 1.411766 2.447999 0.000000 9.865835 13.812013 10.492837 13.372378 9.175999 11.240980 12.629626 15.271645 5.092054 5.140740 17.526598 9.462089 8.744655 13.234311 6.553490 14.174424 7.366221 10.925459 8.776169 11.778529 7.395923 13.955551 15.561822 16.143163 15.353229 4.342331 2.838266 2.447434 2.449095 1.415221 1.414136 0.000000 2.774359 8.936506 3.742870 8.684723 2.368465 4.206259 8.187169 10.548971 4.913065 2.669034 11.216833 3.478333 2.159700 7.215768 2.201732 8.490231 1.096732 4.700257 3.904621 5.957099 3.454606 7.487795 9.727810 9.901511 8.836300 4.069786 4.855190 6.196365 4.721798 7.189119 5.968735 7.094447 0.000000 2.727110 5.317074 2.959478 5.412147 4.339498 2.308544 5.229172 6.798379 7.543169 6.321908 6.442805 2.174914 2.728543 2.757393 4.942503 4.173287 4.127324 1.093690 3.491330 2.132439 4.669955 2.711670 5.187374 5.153467 4.055683 7.445931 8.765448 9.915632 9.089089 11.183714 10.460914 11.432834 4.782209 0.000000 5.075910 4.396566 5.384460 4.226405 6.249215 5.521345 3.460052 5.947599 4.650636 4.646304 8.349572 2.178706 3.389960 4.114934 3.428926 4.773692 3.902222 2.770131 1.093884 2.724389 2.143864 5.262603 6.172093 6.974834 6.554543 5.133536 6.636173 7.445106 7.465150 8.839481 8.858242 9.473033 4.998369 3.843917 0.000000 5.318587 2.728001 5.420782 2.892747 6.797175 5.243357 2.337285 4.343306 6.692108 6.486573 6.319254 2.755935 4.172165 2.175258 5.146346 2.736595 5.181604 2.131769 2.716586 1.093935 4.062050 3.490191 4.134557 4.952955 4.662629 7.124472 8.619355 9.472774 9.360454 10.863263 10.767589 11.454830 6.209015 3.098334 2.042792 0.000000 5.748097 6.724806 6.242497 6.383212 6.366084 6.660620 5.605687 8.189192 2.177842 2.750336 10.807367 3.480132 3.865587 6.535725 2.173988 7.247316 3.428745 4.720157 2.172788 5.095769 1.091118 7.568846 8.645544 9.427004 8.914546 2.785146 4.276668 4.990095 5.274839 6.388197 6.614403 7.091932 4.357961 5.629981 2.474136 4.516204 0.000000 4.388119 5.074959 4.335406 5.368642 5.934891 3.388992 5.510420 6.255576 9.446661 8.346835 4.598800 4.107526 4.758053 2.180854 6.956750 3.389751 6.157180 2.717577 5.258587 2.766280 6.554953 1.094015 3.911987 3.441068 2.146016 9.436236 10.782967 11.903948 11.125612 13.191441 12.496644 13.466230 6.758922 2.036689 5.314170 3.840888 7.430743 0.000000 8.941696 2.781781 8.715874 3.770455 10.553525 8.189346 4.201294 2.379230 11.385438 11.267929 2.719815 7.223175 8.493833 3.483938 9.903589 2.163325 9.729892 5.963379 7.503151 4.707503 8.853324 3.913260 1.095636 2.203149 3.452936 11.904392 13.403669 14.206103 14.142698 15.607219 15.551694 16.240437 10.649699 6.215022 6.777406 4.792553 9.226458 5.007093 0.000000 5.061060 9.834550 5.837006 9.474818 4.625448 6.426264 8.856045 11.413314 3.222937 1.022294 12.913961 4.822826 3.926416 8.697594 2.071536 9.804133 2.532360 6.259096 4.522247 7.290372 3.384792 9.251318 11.144076 11.549142 10.642159 2.069155 2.537596 3.892997 2.518697 4.861562 3.853169 4.848078 2.332197 6.645300 5.481660 7.211349 3.753320 8.678638 11.948883 0.000000 6.695530 5.744924 6.467362 6.238996 8.156019 5.516185 6.639866 6.376780 11.786566 10.791939 2.696333 6.513485 7.214717 3.469710 9.394087 3.857099 8.613858 5.073984 7.553116 4.703854 8.902131 2.159421 3.438240 2.186544 1.096263 11.849219 13.218727 14.314347 13.579192 15.619219 14.951442 15.918443 9.189758 4.492733 7.421682 5.617560 9.706493 2.457575 4.368891 11.136208 0.000000 9.856280 5.232124 9.552011 6.014080 11.426967 8.835242 6.575974 4.826711 13.460206 13.038750 1.016368 8.777560 9.860103 4.910281 11.632372 4.049859 11.206547 7.360831 9.363893 6.354665 10.759350 4.558593 2.664752 2.100472 3.379104 13.838319 15.313290 16.223000 15.920749 17.606264 17.330687 18.130571 11.996040 7.253808 8.811994 6.769328 11.285356 5.497760 2.510273 13.599961 3.709742 0.000000 9.110004 6.116355 8.801746 6.781495 10.607175 7.958950 7.328316 6.102695 13.588271 12.867951 1.016215 8.545166 9.436585 4.901269 11.453660 4.521106 10.827313 7.082565 9.371774 6.347076 10.766836 4.061931 3.367697 2.097939 2.672271 13.810180 15.239511 16.251528 15.714004 17.600917 17.108691 18.006412 11.495558 6.720638 9.008983 7.011274 11.436319 4.752607 3.732623 13.312720 2.481624 1.743594 0.000000 2.360602 8.433869 1.001910 8.837717 3.060456 2.979171 8.026588 9.833548 8.604891 6.735573 8.789062 4.339436 3.684114 5.912233 5.739680 7.253284 4.500236 4.250223 5.599643 5.393291 6.195476 5.459453 8.068620 7.722242 6.449546 8.056206 8.997234 10.370315 8.772882 11.392601 9.963465 11.212742 4.450531 3.524718 6.335629 6.209473 7.237208 4.531157 9.109347 6.615184 6.427414 9.696390 8.789368 0.000000 9.084189 11.181292 9.802644 10.598582 8.927298 10.236574 10.033922 12.536142 2.505087 3.991028 15.405414 7.744419 7.502429 11.132183 5.096341 11.847824 6.350535 9.139612 6.690647 9.685569 5.330060 12.090866 13.241026 14.025674 13.458610 2.646269 2.162906 1.094733 3.431566 2.189075 3.919647 3.448674 6.594806 9.889724 7.099588 9.131162 4.650159 11.823487 13.779135 4.404710 14.186193 15.882262 16.015512 10.700538 0.000000 6.652936 11.546734 7.132462 11.314088 5.963320 8.141407 10.424665 13.090466 4.061479 2.678940 14.699960 6.648164 5.723850 10.496793 3.911946 11.585035 4.353129 8.069211 6.296074 9.092152 5.087427 11.043117 12.927597 13.339670 12.426532 2.844951 2.200418 3.454095 1.097574 3.923101 2.161793 3.431926 3.937416 8.424576 7.192343 8.979272 5.230417 10.451904 13.716341 2.033729 12.898251 15.384995 15.090189 7.813473 4.348585 0.000000 8.435863 2.360644 8.813115 1.001925 9.830770 8.090876 2.976470 3.067344 8.215423 8.762311 6.793070 5.853596 7.213017 4.317977 7.634605 3.684327 8.010317 5.355042 5.362584 4.205646 6.344279 5.588760 4.516517 5.760808 6.190437 9.009576 10.480312 10.958283 11.523836 12.355848 12.861966 13.245685 9.063761 6.191788 4.398643 3.450996 6.314667 6.315657 4.483478 9.619516 7.234577 6.809822 7.693439 9.570611 10.312594 11.407151 0.000000 10.901273 13.689075 11.613027 13.114309 10.443022 12.151868 12.513666 15.049101 4.909044 5.840443 17.822913 9.977279 9.522115 13.529295 7.155442 14.307353 8.232518 11.415120 9.045424 12.071663 7.653722 14.415047 15.703350 16.438360 15.799299 4.667127 3.445320 2.173019 3.921979 1.095182 3.441136 2.180423 8.207812 12.075227 9.544045 11.578117 7.079234 14.062634 16.270143 5.884769 16.471615 18.333849 18.395991 12.431610 2.524782 5.018131 12.830751 0.000000 8.935069 13.948503 9.429480 13.657240 8.018081 10.405155 12.790760 15.473694 5.829702 4.999295 17.172777 9.110630 8.152510 12.968533 6.327251 14.047963 6.770573 10.534953 8.717443 11.558588 7.448416 13.504618 15.396963 15.813317 14.885996 4.752223 3.447217 3.920373 2.174536 3.441428 1.095223 2.179745 6.235361 10.864721 9.573816 11.417429 7.437709 12.887161 16.174389 4.363572 15.332247 17.860949 17.552018 10.016867 5.014624 2.478690 13.685398 4.347634 0.000000 10.832565 14.904115 11.451530 14.458252 10.059236 12.216042 13.713187 16.358573 6.162179 6.213214 18.609222 10.534582 9.780462 14.320419 7.627510 15.267964 8.392974 11.997219 9.868533 12.866233 8.490163 15.025099 16.654596 17.226822 16.422525 5.437599 3.933707 3.440348 3.441015 2.182035 2.179287 1.095442 8.059590 12.482098 10.568179 12.549512 8.182891 14.517222 17.335443 5.864549 16.972118 19.219434 19.079645 12.136863 4.357889 4.331359 14.320716 2.514132 2.510781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2021666 0.0450737 0.0376669</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= 336 337 337 337 338 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 27966 NPrTT= 142502 LenC2= 19041 LenP2D= 55865.</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= 372 RedAO= T EigKep= 3.30D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 335 335 337 338 338 MxSgAt= 50 MxSgA2= 50.</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">-2239.63820986739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.01839073971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.380180872321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.34755315212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329162412411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2236.10780610218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.239747049936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.21954266894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.111736566760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.64799780676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428455137815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.77014725299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122149446235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78184021104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011692958047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78475596803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002915756994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78507661459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320646554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78509337975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016765166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78509713494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003755188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78486802486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000229110077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78489165450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023629634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78488656689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005087609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78489212330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005556408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78489230260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78489230421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78489230440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78489230445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78489230450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-2240.78489230</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.235841968683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.209990110504e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.206758999919e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      438266 IEndB=      438266 NGot=   939524096 MDV=   939241227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241227 LenY=   939102402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.03814139e-01 -1.24325738e+00 -7.34289739e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 8 8 8 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019954143 0.070585316 0.073868785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292846 -0.056211034 -0.093609324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014460517 0.031795293 0.053994449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030599718 -0.015446442 -0.053805321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.128872682 -0.139411002 -0.034178094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.161211147 -0.003125878 -0.095883890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.144469287 -0.005107344 0.128476236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.150444562 0.115149456 0.035709069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018196421 0.069235940 -0.013912293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007950055 0.000482334 0.001220111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013225550 0.005507958 -0.007321788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016974383 0.005407973 -0.000118644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036995774 0.051520472 -0.004043928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020123007 -0.003288870 0.000148560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014861571 0.000713622 0.000340062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028538165 -0.052593772 -0.011844442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006293076 -0.008953895 0.002265264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007396141 -0.007612475 -0.017342747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006087139 0.000250318 0.000952040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009761615 0.010169036 0.015255156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010330856 0.014706180 0.001931323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008160319 -0.004895157 -0.003104169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008098824 0.008427191 0.000129657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016628358 -0.007777160 0.004762098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007491798 -0.000414814 -0.002160523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013714992 -0.068373350 0.011893506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009922810 0.002336171 -0.002498533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037118 0.005278038 -0.007741208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004945430 -0.004279177 0.005906185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005763649 0.002528376 -0.008757155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004631443 -0.004111273 0.009248835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011225525 -0.002927267 0.002187827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000151221 -0.001045611 0.000329257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003817819 0.002933314 0.004097939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001234491 -0.001395313 -0.000727339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003069513 -0.002314858 -0.004874652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002169086 -0.007248260 -0.000154901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544347 0.003365976 0.001490860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000391600 0.001108338 0.000181764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528375 0.002465761 -0.000593948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002260311 -0.003442129 -0.000514825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006602674 0.009275225 0.004081063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831598 -0.011917393 -0.001381386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001352983 -0.022605410 0.004663568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001540863 0.001146009 -0.001834830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002765610 -0.000476163 0.002953549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005511266 0.022163053 -0.000769573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002451911 0.000454259 -0.002873090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432040 -0.001268440 0.003490102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003552085 -0.000763121 0.000469339</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.161211147</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.036656939</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387802744</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389343395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015406509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389104624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002387708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389363198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002585744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389361479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389364907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389365052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389365076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96389365077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-2240.96389365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.232077887885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182910382428e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.074183917745e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      438266 IEndB=      438266 NGot=   939524096 MDV=   939241227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939241227 LenY=   939102402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="372">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="372">-88.325076 -88.322382 -18.807109 -18.804937 -18.789206 -18.789073 -18.786801 -18.786588 -18.754744 -14.064470 -14.039831 -10.025319 -9.986730 -9.983425 -9.976567 -9.975715 -9.953923 -9.948552 -9.944024 -9.940042 -9.937484 -9.935118 -9.934083 -9.932936 -9.930619 -9.928988 -9.928670 -9.925830 -9.925565 -9.924094 -9.922924 -9.919766 -7.915409 -7.912759 -5.935022 -5.934144 -5.932478 -5.932371 -5.931515 -5.929798 -1.007861 -1.005545 -0.969423 -0.922696 -0.920544 -0.904083 -0.901733 -0.886278 -0.874639 -0.816570 -0.808679 -0.798287 -0.749156 -0.730948 -0.727140 -0.719445 -0.704173 -0.696494 -0.675998 -0.655096 -0.646062 -0.621889 -0.596733 -0.586018 -0.576003 -0.570395 -0.561496 -0.534457 -0.533712 -0.522362 -0.511528 -0.505687 -0.493896 -0.482609 -0.480219 -0.463640 -0.456932 -0.452179 -0.444349 -0.439425 -0.433977 -0.431280 -0.423872 -0.415658 -0.414965 -0.410165 -0.408155 -0.406413 -0.398765 -0.393499 -0.380074 -0.378244 -0.376128 -0.373774 -0.368381 -0.365876 -0.362995 -0.345979 -0.344080 -0.341541 -0.332397 -0.330021 -0.325824 -0.320454 -0.306047 -0.290904 -0.288354 -0.281462 -0.278576 -0.270457 -0.267402 -0.264190 -0.261855 -0.260718 -0.257007 -0.254773 -0.250698 -0.249294 -0.248103 -0.246335 -0.223532 -0.222727 -0.187468 -0.125889 -0.122687 -0.107106 -0.089849 -0.084352 -0.079398 -0.059040 -0.052870 -0.045930 -0.034484 -0.010626 -0.007702 -0.004825 0.004703 0.008064 0.017959 0.034160 0.034807 0.044374 0.047104 0.077939 0.081165 0.086160 0.089298 0.097545 0.100209 0.105806 0.114020 0.116091 0.118485 0.126424 0.135554 0.140370 0.143443 0.151807 0.157013 0.164256 0.168923 0.172367 0.188032 0.193829 0.195318 0.199890 0.212520 0.217218 0.223507 0.235741 0.238714 0.240851 0.247226 0.250340 0.252031 0.257299 0.259825 0.264413 0.271048 0.273911 0.277155 0.282583 0.289197 0.292187 0.301622 0.306991 0.312075 0.314619 0.316091 0.319810 0.326215 0.327234 0.331747 0.334586 0.338975 0.342927 0.343823 0.349605 0.352091 0.358085 0.363396 0.364724 0.370399 0.371779 0.377242 0.378083 0.382582 0.384640 0.389225 0.392444 0.397954 0.399640 0.404348 0.405093 0.409677 0.416399 0.417950 0.427784 0.431924 0.434543 0.440462 0.443375 0.447492 0.450728 0.459922 0.466770 0.475713 0.486200 0.492920 0.502064 0.507131 0.508854 0.516894 0.521990 0.530283 0.534000 0.539390 0.552349 0.560350 0.564308 0.567075 0.581948 0.592892 0.594226 0.594843 0.601699 0.604993 0.607257 0.613268 0.621809 0.626063 0.630060 0.633631 0.639274 0.643160 0.648463 0.665679 0.681466 0.685841 0.700861 0.713603 0.726083 0.728528 0.739397 0.743559 0.749655 0.762651 0.765068 0.771666 0.779706 0.784916 0.790339 0.791863 0.797057 0.806202 0.819340 0.830029 0.832289 0.838923 0.861144 0.864215 0.872525 0.878431 0.891640 0.896222 0.910257 0.916518 0.919401 0.931881 0.944314 0.945838 0.958394 0.980821 0.983502 0.994123 1.007011 1.014555 1.026812 1.034265 1.038261 1.039325 1.070310 1.093087 1.099874 1.119216 1.125515 1.144516 1.151898 1.155317 1.167794 1.190342 1.210527 1.239985 1.247019 1.251526 1.274943 1.281629 1.304739 1.309075 1.328393 1.373312 1.388061 1.404963 1.410157 1.426857 1.445833 1.470804 1.491288 1.547323 1.608326 1.612567 1.717394 5.012248 5.014182 5.056688 5.059048 5.099612 5.112809 7.321929 7.380844 22.239995 22.289490 22.378440 22.480484 22.505793 22.530574 22.535658 22.555798 22.563637 22.573013 22.602654 22.645745 22.651488 22.657827 22.681409 22.703009 22.733648 22.752623 22.755926 22.770073 22.803829 31.461870 31.487281 41.350439 41.353436 41.404369 41.406582 41.451271 41.453821 41.548037 191.555777 191.623895</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="372">121.098312 121.098305 29.119267 29.119279 29.118518 29.118210 29.118193 29.118513 29.117167 22.044322 22.046770 15.956888 15.957228 15.956304 15.952209 15.952452 15.954101 15.954077 15.952489 15.953740 15.952964 15.954860 15.953964 15.954428 15.953555 15.955734 15.956135 15.953470 15.955657 15.954531 15.952791 15.952935 18.408306 18.408232 17.470859 17.476673 17.477530 17.470783 17.476572 17.477512 2.578603 2.579720 2.430098 2.775501 2.775768 2.865707 2.867203 2.109123 1.847099 1.596752 1.614288 1.515413 1.604803 1.826032 1.825572 1.677926 1.675639 1.619904 1.860320 2.396899 2.315067 1.721061 1.581503 1.547521 1.650075 1.669887 1.592870 1.667637 1.568448 1.370542 1.491640 1.508942 1.394872 2.171525 2.204340 1.463530 1.489215 1.620336 1.764043 1.685272 1.663472 1.893060 1.436486 1.560019 2.106443 1.524406 1.840467 1.405323 1.378778 1.214230 1.668855 1.136935 1.880049 2.171050 1.931245 1.200533 1.766411 1.496164 1.483246 1.083522 1.486760 1.462563 1.227700 1.409403 1.430515 2.174897 2.179805 2.186807 2.186433 2.060624 2.056546 1.714580 2.024909 1.838228 2.066432 1.637448 2.241724 1.328850 2.390568 1.324920 1.545078 2.364947 1.513987 3.161434 3.315975 1.941602 1.994622 2.313027 1.704722 1.385693 1.980727 2.494369 2.038580 2.525388 2.649511 2.616987 2.712824 2.903170 1.872936 1.297288 1.393794 1.506532 1.504467 1.256770 1.667183 1.651804 1.462031 1.520727 1.440539 1.901107 1.382567 1.262283 1.503736 1.278628 1.527344 1.573769 1.442781 1.741872 1.568485 1.649190 1.754983 1.671122 1.315548 1.536032 1.126607 1.111038 1.118792 1.779069 1.716800 1.374704 1.455348 1.559359 1.345162 1.286459 1.594987 1.367878 1.309980 1.456820 1.589867 1.533975 1.616237 1.285377 1.541798 1.470348 1.729727 1.602905 1.695713 1.655858 1.545700 1.413589 1.562742 1.596201 1.718117 1.643345 1.717632 2.035690 1.881333 1.769581 1.907190 2.231419 1.637466 1.597211 1.658803 2.050193 2.151453 1.674002 1.899351 1.657686 1.993623 2.093632 1.792719 1.990483 1.994698 2.050648 2.113491 2.343530 2.288467 2.401832 2.448153 1.897238 2.340295 2.162923 2.444232 1.695061 1.699683 1.983190 1.727337 1.993976 2.076638 2.200299 1.767648 2.463974 2.513270 2.140379 2.453157 2.485364 2.501609 2.577170 2.276530 2.449179 2.589132 2.661416 2.576497 2.708819 2.733718 2.731113 2.426878 3.390568 2.343400 2.772456 2.389879 2.443185 2.442218 2.169556 2.381469 2.329773 2.435842 2.347010 2.485195 2.748287 2.484438 2.668431 2.449853 2.575682 2.571589 2.529571 2.469882 2.446384 2.512521 2.646503 2.767750 2.598864 2.500155 2.716066 2.689759 2.767437 2.700126 2.722758 2.557954 2.739426 2.838192 2.835121 2.896205 3.028090 2.917702 2.832706 2.731849 2.804150 2.785914 2.932954 2.855875 2.931369 2.931166 2.906398 2.843560 2.951048 3.083793 3.070092 2.877868 2.890955 2.862289 3.020444 3.012435 2.823077 2.959791 2.934870 2.788416 2.942210 2.960896 2.835778 2.868974 3.179789 2.956696 3.504582 3.124914 3.407069 3.127061 3.561742 3.574443 3.032537 3.327259 3.998295 3.941593 4.041249 3.809838 3.602804 3.039505 3.244243 3.140772 4.794086 4.722539 4.996264 13.805897 13.806726 13.876654 13.876228 13.870467 13.877452 29.717724 29.747960 57.410548 57.410137 57.407348 57.408818 57.408295 57.410229 57.407802 57.402645 57.404088 57.401335 57.403387 57.389956 57.401475 57.396560 57.397256 57.400452 57.400821 57.389418 57.387782 57.386106 57.387642 80.071122 80.071930 105.861114 105.860700 105.855655 105.855486 105.851767 105.851509 105.844218 495.343786 495.419007</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.232077887885D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21941S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T21:01:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">1.122546 1.127250 -0.617565 -0.623232 -0.553943 -0.532659 -0.525154 -0.563019 -0.198898 -0.489143 -0.635661 0.456290 -0.320414 0.480252 0.552857 -0.312995 -0.516927 -0.287992 -0.361949 -0.263234 -0.342276 -0.352853 -0.448735 0.453906 -0.415274 0.105581 0.266075 -0.384991 -0.402081 -0.219264 -0.216801 -0.227858 0.277536 0.292361 0.279741 0.302122 0.317906 0.306522 0.282768 0.326838 0.240900 0.296054 0.295155 0.399945 0.258187 0.258039 0.398574 0.238810 0.238197 0.238507</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.951501 0.949649 -0.559647 -0.560902 -0.510135 -0.508575 -0.504864 -0.508638 -0.258072 -0.477666 -0.687568 0.669811 -0.294306 0.651928 0.535126 -0.278617 -0.543804 -0.310613 -0.394980 -0.286876 -0.378762 -0.380366 -0.494249 0.554261 -0.456517 0.141545 0.250737 -0.336667 -0.348981 -0.222184 -0.237267 -0.223408 0.290931 0.247515 0.250447 0.248899 0.318808 0.250243 0.294838 0.323237 0.231473 0.324946 0.320091 0.379527 0.275620 0.214369 0.380602 0.236479 0.234371 0.236711</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">4.50498576e-01 -1.26119198e+00 -6.30950673e-02</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1451 -3.2056 -0.1604</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4078</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.1070 -2.5974 -20.5244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">79.7725 -40.8582 -38.9143 -17.1070 -2.5974 -20.5244</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">137.9230 28.2329 -16.9824 -56.3684 -184.8827 -17.4385 -53.1513 6.0310 0.6453 -10.6107</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2240.9638937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.683E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.092E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">59.3089313,-30.3771061,-28.9318252,-12.7186142,-1.9311262,-15.2593746</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18N2O7S2)]</scalar>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a26 a27" order="S"/>
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                  <bond atomRefs2="a27 a28" order="S"/>
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189073</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18N2O7S2)]</scalar>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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="S"
                        id="a1"
                        x3="0.06322"
                        y3="-3.49646"
                        z3="-0.10658"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.4676"
                        y3="3.01107"
                        z3="0.18127"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.60189"
                        y3="-3.56755"
                        z3="1.67342"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.87114"
                        y3="3.13551"
                        z3="-1.57711"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.20855"
                        y3="-4.47801"
                        z3="-0.31187"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.38236"
                        y3="-3.73387"
                        z3="-1.01881"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.17674"
                        y3="3.20262"
                        z3="1.14241"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.73831"
                        y3="3.99359"
                        z3="0.38159"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.3093"
                        y3="2.05083"
                        z3="-0.01947"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.95118"
                        y3="-0.26883"
                        z3="0.0033"/>
                  <atom elementType="N"
                        id="a11"
                        x3="8.45303"
                        y3="-0.29057"
                        z3="-0.0893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.35871"
                        y3="-0.60647"
                        z3="-0.01342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54153"
                        y3="-1.70739"
                        z3="-0.05425"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16885"
                        y3="0.13058"
                        z3="-0.02011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.53752"
                        y3="-0.33099"
                        z3="-0.0018"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.07613"
                        y3="1.22327"
                        z3="0.04758"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.93786"
                        y3="-1.61379"
                        z3="-0.04703"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.81448"
                        y3="-0.75709"
                        z3="-0.02611"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.29884"
                        y3="0.66538"
                        z3="0.04033"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.71361"
                        y3="0.28003"
                        z3="0.00256"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.69136"
                        y3="0.8156"
                        z3="0.04641"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.82009"
                        y3="-1.1428"
                        z3="-0.12372"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.47172"
                        y3="1.13599"
                        z3="0.02543"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.07306"
                        y3="-0.14953"
                        z3="-0.06942"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.21017"
                        y3="-1.28629"
                        z3="-0.14915"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.77014"
                        y3="0.86975"
                        z3="0.02981"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.24889"
                        y3="0.5940"
                        z3="0.09936"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.11867"
                        y3="1.63445"
                        z3="-0.31842"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.80397"
                        y3="-0.62065"
                        z3="0.58522"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.51612"
                        y3="1.45662"
                        z3="-0.2775"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.20415"
                        y3="-0.79565"
                        z3="0.62951"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-9.06332"
                        y3="0.23876"
                        z3="0.19178"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.53772"
                        y3="-2.5313"
                        z3="-0.08104"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.18581"
                        y3="-1.78446"
                        z3="-0.0788"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.31517"
                        y3="1.56954"
                        z3="0.08582"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.34085"
                        y3="1.30685"
                        z3="0.06064"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.14763"
                        y3="1.80611"
                        z3="0.08197"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.20249"
                        y3="-2.04266"
                        z3="-0.19906"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.07566"
                        y3="2.04815"
                        z3="0.08574"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.43094"
                        y3="-1.1696"
                        z3="-0.05605"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.64754"
                        y3="-2.28792"
                        z3="-0.23431"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.0636"
                        y3="0.52035"
                        z3="-0.03814"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.88132"
                        y3="-1.20941"
                        z3="-0.1599"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.97254"
                        y3="-4.48424"
                        z3="1.83504"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.67305"
                        y3="2.57265"
                        z3="-0.66432"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.16448"
                        y3="-1.42206"
                        z3="0.97697"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.48094"
                        y3="4.05085"
                        z3="-1.69437"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.17825"
                        y3="2.26386"
                        z3="-0.60822"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.62355"
                        y3="-1.73097"
                        z3="1.01522"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-10.14942"
                        y3="0.10016"
                        z3="0.22612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 N 2 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.3638999999997</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/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13,23,25,28H,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,28,29,20,18,22,19,25,21,23,17,14,12,27,24,15,16,13,26,11,10,9,4,7,8,3,5,6,2,1/E:(2,3)(4,5)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1,29.1,30.1/rA:50SSOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s1s12;;s10;s2s14;s13s15;s12;s12;s14s18;s15s19;s14;s16;s11s23;s22s24;s9s10;s26;s27;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s10;s25;s11;s11;s3;s28;s29;s4;s30;s31;s32;/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-8319.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=000189073-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189073</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000131 0.000042 0.175033 0.024459</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.293283e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3281.8781709769</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.063223"
                                 y3="-3.496461"
                                 z3="-0.106578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.467599"
                                 y3="3.011074"
                                 z3="0.181266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.601892"
                                 y3="-3.567551"
                                 z3="1.673422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.87114"
                                 y3="3.135511"
                                 z3="-1.577107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
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                           <bond atomRefs2="a1 a3" order="S"/>
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                           <bond atomRefs2="a2 a8" order="S"/>
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                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
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                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
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                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
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                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
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                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.3638999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13,23,25,28H,22H2">
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.305381 3.880783 5.056378 0.000000 4.098171 7.763671 4.810150 7.454472 4.365777 5.289550 6.815309 9.345497 2.968602 1.415034 10.990965 2.909318 2.425116 6.722257 0.000000 6.886863 1.893259 6.753824 2.783577 8.492996 6.273305 2.953670 2.867874 9.422082 9.149898 3.703220 5.060216 6.336976 1.421874 7.770833 0.000000 2.748151 7.903879 3.636962 7.657765 2.967454 4.057457 7.125426 9.515770 4.365076 2.421753 10.474879 2.507989 1.399480 6.351014 1.416754 7.566629 0.000000 3.252312 4.613144 3.501066 4.667739 4.802664 3.167558 4.347470 6.175079 6.736840 5.786362 6.655222 1.463595 2.540596 2.516160 4.372869 3.816497 3.848943 0.000000 4.180142 5.314232 4.625584 5.109437 5.235077 4.827173 4.442056 6.902216 4.243444 3.770106 8.804871 1.432779 2.387024 4.499989 2.450759 5.403851 2.808666 2.548316 0.000000 4.615016 3.250692 4.696278 3.462512 6.174232 4.350497 3.171008 4.804472 7.242753 6.687351 5.768438 2.516292 3.814318 1.463067 5.286562 2.544253 5.022466 1.372910 3.037232 0.000000 4.657881 6.539962 5.207515 6.241733 5.327640 5.592867 5.531506 8.087768 2.895463 2.506912 10.205422 2.495726 2.774480 5.900490 1.425826 6.779764 2.443646 3.843111 1.400617 4.437631 0.000000 5.307336 4.179943 5.186749 4.617007 6.892280 4.396908 4.815222 5.242224 9.672427 8.815615 3.731714 4.494861 5.391712 1.433991 7.403262 2.386038 6.774774 3.031836 5.431377 2.545121 6.801713 0.000000 7.908593 2.748954 7.700262 3.650925 9.519310 7.120920 4.046667 2.971636 10.819857 10.517167 2.444132 6.356621 7.568146 2.513194 9.127933 1.398491 8.848022 5.027557 6.786912 3.854422 8.169397 2.818331 0.000000 7.767955 4.103735 7.523056 4.828751 9.347702 6.792116 5.280785 4.376109 11.593187 11.025117 1.387300 6.730114 7.772328 2.918099 9.612524 2.426099 9.129134 5.293740 7.417610 4.381146 8.818159 2.462801 1.422371 0.000000 6.532352 4.648990 6.322872 5.202161 8.077804 5.482213 5.569577 5.327427 11.036866 10.213297 2.454679 5.892387 6.765485 2.488204 8.800929 2.760915 8.155245 4.429147 6.797951 3.834359 8.178658 1.397698 2.442607 1.429395 0.000000 6.514890 9.483879 7.158898 9.076757 6.434297 7.755398 8.356619 10.968572 1.268758 1.402774 13.274507 5.337240 4.952763 8.969636 2.535229 9.852630 3.767716 6.782835 4.475980 7.506999 3.079295 9.800327 11.245012 11.887388 11.191413 0.000000 7.524432 10.985999 8.168808 10.568107 7.162359 8.844026 9.835421 12.463142 2.428686 2.456259 14.729713 6.716711 6.155809 10.428730 3.826245 11.342613 4.845697 8.176740 5.950776 8.968526 4.563222 11.206633 12.732371 13.343749 12.602600 1.505854 0.000000 8.828968 11.678460 9.520257 11.163038 8.502449 10.078538 10.516119 13.090359 2.855754 3.709312 15.691904 7.811907 7.382171 11.391169 4.995015 12.207221 6.120906 9.252349 6.897673 9.930320 5.500843 12.259079 13.603876 14.305581 13.646149 2.494320 1.419009 0.000000 7.477109 11.849085 8.044572 11.521386 6.855118 8.903990 10.702452 13.365680 3.704841 2.932717 15.275462 7.187660 6.388118 11.015148 4.316374 12.034362 5.006505 8.641173 6.653382 9.577842 5.337777 11.657357 13.403099 13.900442 13.051826 2.581909 1.421107 2.449710 0.000000 9.907944 13.084485 10.591815 12.567890 9.413902 11.201370 11.907466 14.493426 4.256411 4.888226 17.059894 9.115296 8.582244 12.756689 6.246221 13.598142 7.263199 10.568107 8.261404 11.294676 6.862444 13.588052 14.994332 15.673079 14.980110 3.804109 2.454885 1.409313 2.826804 0.000000 8.728437 13.238775 9.290830 12.889363 7.961427 10.161263 12.073685 14.744162 4.867591 4.330984 16.680322 8.589038 7.746902 12.424609 5.720588 13.445462 6.355584 10.040123 8.060746 10.988521 6.734424 13.050618 14.814763 15.306825 14.443669 3.863367 2.456661 2.825274 1.411767 2.447998 0.000000 9.865835 13.812013 10.492837 13.372377 9.175999 11.240979 12.629626 15.271646 5.092054 5.140741 17.526598 9.462090 8.744655 13.234312 6.553490 14.174423 7.366221 10.925459 8.776169 11.778528 7.395923 13.955551 15.561822 16.143163 15.353229 4.342331 2.838266 2.447434 2.449096 1.415221 1.414135 0.000000 2.774360 8.936507 3.742871 8.684723 2.368466 4.206259 8.187170 10.548971 4.913064 2.669034 11.216833 3.478333 2.159701 7.215769 2.201732 8.490231 1.096732 4.700257 3.904621 5.957099 3.454606 7.487796 9.727810 9.901511 8.836301 4.069785 4.855189 6.196365 4.721798 7.189119 5.968735 7.094447 0.000000 2.727110 5.317074 2.959478 5.412147 4.339499 2.308544 5.229172 6.798379 7.543169 6.321907 6.442805 2.174914 2.728543 2.757393 4.942504 4.173286 4.127324 1.093690 3.491330 2.132439 4.669955 2.711670 5.187373 5.153466 4.055682 7.445931 8.765448 9.915632 9.089089 11.183715 10.460914 11.432834 4.782209 0.000000 5.075910 4.396566 5.384460 4.226404 6.249215 5.521344 3.460051 5.947599 4.650636 4.646304 8.349571 2.178707 3.389960 4.114934 3.428926 4.773691 3.902222 2.770131 1.093884 2.724388 2.143865 5.262603 6.172093 6.974833 6.554542 5.133536 6.636174 7.445107 7.465151 8.839482 8.858243 9.473034 4.998369 3.843917 0.000000 5.318587 2.728001 5.420781 2.892747 6.797175 5.243356 2.337285 4.343306 6.692109 6.486573 6.319253 2.755935 4.172165 2.175258 5.146346 2.736594 5.181604 2.131769 2.716586 1.093934 4.062050 3.490191 4.134557 4.952954 4.662628 7.124472 8.619356 9.472775 9.360454 10.863264 10.767590 11.454830 6.209016 3.098334 2.042792 0.000000 5.748096 6.724807 6.242497 6.383212 6.366084 6.660619 5.605688 8.189192 2.177841 2.750335 10.807367 3.480132 3.865586 6.535725 2.173988 7.247316 3.428745 4.720157 2.172788 5.095769 1.091118 7.568846 8.645544 9.427004 8.914546 2.785145 4.276668 4.990095 5.274838 6.388197 6.614403 7.091932 4.357961 5.629982 2.474137 4.516205 0.000000 4.388118 5.074959 4.335405 5.368642 5.934891 3.388992 5.510420 6.255577 9.446661 8.346835 4.598800 4.107526 4.758053 2.180854 6.956751 3.389751 6.157180 2.717577 5.258587 2.766281 6.554953 1.094016 3.911987 3.441068 2.146016 9.436236 10.782967 11.903949 11.125612 13.191441 12.496644 13.466230 6.758922 2.036689 5.314170 3.840888 7.430744 0.000000 8.941696 2.781780 8.715874 3.770455 10.553525 8.189345 4.201293 2.379229 11.385437 11.267929 2.719816 7.223175 8.493833 3.483938 9.903589 2.163325 9.729892 5.963379 7.503151 4.707503 8.853323 3.913260 1.095636 2.203149 3.452936 11.904392 13.403668 14.206103 14.142698 15.607220 15.551694 16.240436 10.649699 6.215021 6.777405 4.792553 9.226458 5.007094 0.000000 5.061060 9.834551 5.837006 9.474817 4.625449 6.426264 8.856045 11.413314 3.222937 1.022294 12.913961 4.822826 3.926416 8.697595 2.071536 9.804133 2.532361 6.259096 4.522248 7.290372 3.384793 9.251318 11.144076 11.549142 10.642159 2.069154 2.537595 3.892996 2.518696 4.861561 3.853169 4.848077 2.332197 6.645301 5.481661 7.211350 3.753320 8.678639 11.948883 0.000000 6.695530 5.744924 6.467362 6.238996 8.156020 5.516186 6.639866 6.376780 11.786566 10.791939 2.696332 6.513485 7.214717 3.469710 9.394088 3.857099 8.613858 5.073984 7.553116 4.703855 8.902131 2.159421 3.438239 2.186543 1.096263 11.849219 13.218727 14.314348 13.579192 15.619219 14.951442 15.918443 9.189758 4.492733 7.421681 5.617560 9.706493 2.457575 4.368891 11.136209 0.000000 9.856280 5.232124 9.552011 6.014081 11.426967 8.835242 6.575974 4.826711 13.460206 13.038750 1.016368 8.777560 9.860103 4.910280 11.632372 4.049860 11.206547 7.360831 9.363893 6.354666 10.759350 4.558593 2.664752 2.100472 3.379104 13.838319 15.313290 16.223000 15.920749 17.606265 17.330688 18.130571 11.996040 7.253808 8.811994 6.769328 11.285357 5.497760 2.510274 13.599962 3.709742 0.000000 9.110004 6.116355 8.801746 6.781496 10.607175 7.958950 7.328316 6.102696 13.588272 12.867951 1.016215 8.545166 9.436585 4.901269 11.453661 4.521106 10.827313 7.082565 9.371774 6.347077 10.766836 4.061931 3.367697 2.097939 2.672272 13.810180 15.239511 16.251529 15.714004 17.600918 17.108692 18.006413 11.495559 6.720638 9.008983 7.011274 11.436320 4.752607 3.732624 13.312721 2.481624 1.743594 0.000000 2.360601 8.433869 1.001909 8.837717 3.060456 2.979171 8.026588 9.833548 8.604891 6.735573 8.789062 4.339435 3.684114 5.912233 5.739680 7.253285 4.500236 4.250223 5.599643 5.393292 6.195475 5.459454 8.068620 7.722242 6.449546 8.056206 8.997234 10.370315 8.772881 11.392601 9.963465 11.212742 4.450531 3.524718 6.335629 6.209473 7.237207 4.531157 9.109347 6.615185 6.427415 9.696391 8.789368 0.000000 9.084189 11.181292 9.802644 10.598581 8.927298 10.236574 10.033922 12.536142 2.505087 3.991028 15.405413 7.744419 7.502429 11.132183 5.096341 11.847823 6.350535 9.139611 6.690647 9.685569 5.330060 12.090866 13.241025 14.025674 13.458609 2.646269 2.162906 1.094734 3.431567 2.189076 3.919648 3.448675 6.594805 9.889724 7.099588 9.131162 4.650159 11.823487 13.779135 4.404709 14.186193 15.882262 16.015513 10.700538 0.000000 6.652936 11.546734 7.132462 11.314088 5.963320 8.141407 10.424665 13.090467 4.061479 2.678941 14.699960 6.648164 5.723850 10.496794 3.911946 11.585035 4.353130 8.069211 6.296074 9.092152 5.087427 11.043117 12.927598 13.339670 12.426532 2.844951 2.200418 3.454095 1.097573 3.923101 2.161793 3.431926 3.937416 8.424576 7.192343 8.979273 5.230417 10.451904 13.716341 2.033729 12.898252 15.384995 15.090189 7.813472 4.348585 0.000000 8.435864 2.360645 8.813115 1.001925 9.830770 8.090876 2.976470 3.067344 8.215423 8.762311 6.793070 5.853596 7.213017 4.317978 7.634605 3.684327 8.010316 5.355042 5.362584 4.205646 6.344279 5.588761 4.516518 5.760808 6.190438 9.009576 10.480312 10.958284 11.523836 12.355849 12.861966 13.245685 9.063762 6.191788 4.398643 3.450997 6.314667 6.315658 4.483478 9.619516 7.234577 6.809822 7.693440 9.570611 10.312593 11.407151 0.000000 10.901274 13.689076 11.613028 13.114309 10.443022 12.151868 12.513666 15.049101 4.909045 5.840444 17.822913 9.977280 9.522115 13.529296 7.155442 14.307353 8.232519 11.415120 9.045424 12.071663 7.653722 14.415048 15.703351 16.438360 15.799299 4.667127 3.445321 2.173019 3.921980 1.095182 3.441136 2.180424 8.207812 12.075228 9.544045 11.578118 7.079234 14.062635 16.270142 5.884769 16.471615 18.333849 18.395992 12.431610 2.524783 5.018131 12.830751 0.000000 8.935069 13.948504 9.429479 13.657239 8.018081 10.405154 12.790760 15.473694 5.829702 4.999295 17.172776 9.110630 8.152510 12.968533 6.327251 14.047963 6.770573 10.534953 8.717443 11.558588 7.448416 13.504618 15.396963 15.813316 14.885996 4.752223 3.447217 3.920373 2.174536 3.441428 1.095224 2.179745 6.235360 10.864721 9.573817 11.417429 7.437708 12.887161 16.174389 4.363572 15.332247 17.860949 17.552018 10.016866 5.014625 2.478690 13.685398 4.347635 0.000000 10.832565 14.904115 11.451530 14.458252 10.059236 12.216041 13.713187 16.358573 6.162180 6.213214 18.609221 10.534582 9.780461 14.320419 7.627510 15.267963 8.392974 11.997220 9.868533 12.866233 8.490163 15.025099 16.654596 17.226821 16.422524 5.437599 3.933707 3.440347 3.441016 2.182034 2.179287 1.095442 8.059590 12.482099 10.568179 12.549512 8.182891 14.517222 17.335443 5.864548 16.972118 19.219434 19.079646 12.136862 4.357889 4.331359 14.320716 2.514133 2.510781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18N2O7S2</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="S"
                                 id="a1"
                                 x3="0.428538"
                                 y3="3.435965"
                                 z3="-0.16891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.437126"
                                 y3="-2.728374"
                                 z3="0.225592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.083864"
                                 y3="3.56169"
                                 z3="1.615818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.870762"
                                 y3="-2.911352"
                                 z3="-1.537608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.76644"
                                 y3="4.319809"
                                 z3="-0.396552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.87963"
                                 y3="3.761596"
                                 z3="-1.069644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.153269"
                                 y3="-3.005774"
                                 z3="1.175097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.774095"
                                 y3="-3.613303"
                                 z3="0.448264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.383781"
                                 y3="-2.416057"
                                 z3="-0.074899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.196764"
                                 y3="-0.07627"
                                 z3="-0.070229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-8.172807"
                                 y3="0.854164"
                                 z3="-0.034757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.076743"
                                 y3="0.576331"
                                 z3="-0.045551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.901192"
                                 y3="1.607884"
                                 z3="-0.106026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.930474"
                                 y3="0.120623"
                                 z3="-0.005919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.791483"
                                 y3="0.089337"
                                 z3="-0.061289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.914539"
                                 y3="-0.901978"
                                 z3="0.081418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.286909"
                                 y3="1.412208"
                                 z3="-0.112375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.517625"
                                 y3="0.833172"
                                 z3="-0.044598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.486449"
                                 y3="-0.739801"
                                 z3="0.013339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.489927"
                                 y3="-0.134937"
                                 z3="0.003109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.864217"
                                 y3="-0.991668"
                                 z3="0.006434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.487817"
                                 y3="1.437382"
                                 z3="-0.114752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.300148"
                                 y3="-0.71279"
                                 z3="0.072877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.806736"
                                 y3="0.612489"
                                 z3="-0.027828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.863852"
                                 y3="1.682197"
                                 z3="-0.127153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.93039"
                                 y3="-1.271571"
                                 z3="-0.041488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.426044"
                                 y3="-1.104401"
                                 z3="0.010169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.212645"
                                 y3="-2.209386"
                                 z3="-0.406787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.073888"
                                 y3="0.070417"
                                 z3="0.478833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.61973"
                                 y3="-2.134163"
                                 z3="-0.381992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.483525"
                                 y3="0.142645"
                                 z3="0.506991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="9.259778"
                                 y3="-0.955703"
                                 z3="0.070138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.951938"
                                 y3="2.282941"
                                 z3="-0.161198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.813291"
                                 y3="1.884514"
                                 z3="-0.103097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.191586"
                                 y3="-1.596078"
                                 z3="0.073669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.19274"
                                 y3="-1.185791"
                                 z3="0.06697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.247085"
                                 y3="-2.012619"
                                 z3="0.046576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.80684"
                                 y3="2.288857"
                                 z3="-0.204919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.968558"
                                 y3="-1.577663"
                                 z3="0.147998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.740523"
                                 y3="0.786352"
                                 z3="-0.142998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.227608"
                                 y3="2.712423"
                                 z3="-0.217192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.840529"
                                 y3="0.090675"
                                 z3="0.030326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.53341"
                                 y3="1.801298"
                                 z3="-0.109559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.384588"
                                 y3="4.50445"
                                 z3="1.772637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.695738"
                                 y3="-3.115327"
                                 z3="-0.739233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.499159"
                                 y3="0.919907"
                                 z3="0.869629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.549953"
                                 y3="-3.853815"
                                 z3="-1.650295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.21729"
                                 y3="-2.9906"
                                 z3="-0.711936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.974518"
                                 y3="1.047988"
                                 z3="0.879543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.35342"
                                 y3="-0.896834"
                                 z3="0.091941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.3638999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13,23,25,28H,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,28,29,20,18,22,19,25,21,23,17,14,12,27,24,15,16,13,26,11,10,9,4,7,8,3,5,6,2,1/E:(2,3)(4,5)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1,29.1,30.1/rA:50SSOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s1s12;;s10;s2s14;s13s15;s12;s12;s14s18;s15s19;s14;s16;s11s23;s22s24;s9s10;s26;s27;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s10;s25;s11;s11;s3;s28;s29;s4;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2021666 0.0450737 0.0376669</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= 27966 NPrTT= 142502 LenC2= 19041 LenP2D= 55865.</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= 372 RedAO= T EigKep= 3.30D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 337 338 338 338 338 MxSgAt= 50 MxSgA2= 50.</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">-2239.70293050005</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2239.94224537863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239314878578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2235.81242730138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.129818077252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.02847612130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.216048819924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2237.21158274175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.816893379553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.71564838101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.504065639256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.09079063030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.624857750710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.78590850898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.695117878685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.91871665677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132808147789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.95931278032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040596123552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96209661962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002783839302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96340718468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001310565056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96371335638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306171695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96374496171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031605334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96375020405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005242345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96375915687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008952819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96385972078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100563902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387474476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015023981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96385577132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018973439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387665400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020882680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387781352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001159521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387782948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387783212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387783245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387783240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.96387783248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-2240.96387783</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.232077744144e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182910337322e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.074183580263e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      438874 IEndB=      438874 NGot=   939524096 MDV=   939240619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939240619 LenY=   939101794</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523220 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 550000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 3.06D-14 1.00D-09 XBig12= 3.51D+03 4.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 3.06D-14 1.00D-09 XBig12= 1.13D+03 5.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.06D-14 1.00D-09 XBig12= 3.67D+00 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.06D-14 1.00D-09 XBig12= 3.06D-03 3.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.06D-14 1.00D-09 XBig12= 8.88D-07 5.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 3.06D-14 1.00D-09 XBig12= 9.12D-11 5.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.06D-14 1.00D-09 XBig12= 1.54D-14 1.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 768 with 153 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 431.64 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">784.647 -16.766 350.809 -0.811 8.828 159.462</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1555.264 30.041 746.733 12.087 -3.571 355.862</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">PT9144.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T21:39:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-88.32508 -88.32239 -18.80711 -18.80494 -18.78922 -18.78908 -18.78680 -18.78660 -18.75474 -14.06447 -14.03984 -10.02531 -9.98673 -9.98342 -9.97657 -9.97572 -9.95393 -9.94856 -9.94402 -9.94004 -9.93749 -9.93512 -9.93409 -9.93294 -9.93062 -9.92899 -9.92867 -9.92583 -9.92556 -9.92409 -9.92293 -9.91977 -7.91541 -7.91276 -5.93503 -5.93415 -5.93248 -5.93238 -5.93152 -5.92980 -1.00786 -1.00555 -0.96942 -0.92270 -0.92054 -0.90409 -0.90174 -0.88628 -0.87464 -0.81657 -0.80868 -0.79829 -0.74916 -0.73095 -0.72714 -0.71945 -0.70417 -0.69649 -0.67600 -0.65510 -0.64606 -0.62189 -0.59673 -0.58602 -0.57600 -0.57040 -0.56150 -0.53446 -0.53371 -0.52236 -0.51153 -0.50569 -0.49389 -0.48261 -0.48022 -0.46364 -0.45694 -0.45218 -0.44435 -0.43943 -0.43398 -0.43128 -0.42387 -0.41566 -0.41497 -0.41016 -0.40815 -0.40641 -0.39876 -0.39350 -0.38008 -0.37825 -0.37613 -0.37377 -0.36838 -0.36588 -0.36300 -0.34598 -0.34408 -0.34154 -0.33240 -0.33002 -0.32583 -0.32045 -0.30605 -0.29091 -0.28836 -0.28146 -0.27858 -0.27046 -0.26740 -0.26419 -0.26186 -0.26072 -0.25701 -0.25478 -0.25070 -0.24929 -0.24810 -0.24633 -0.22353 -0.22272 -0.18747</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="249">-0.12589 -0.12269 -0.10711 -0.08985 -0.08435 -0.07940 -0.05904 -0.05287 -0.04593 -0.03449 -0.01063 -0.00770 -0.00483 0.00470 0.00806 0.01796 0.03416 0.03481 0.04438 0.04711 0.07794 0.08117 0.08616 0.08930 0.09754 0.10021 0.10580 0.11402 0.11609 0.11849 0.12642 0.13555 0.14038 0.14345 0.15180 0.15701 0.16425 0.16891 0.17237 0.18801 0.19380 0.19532 0.19989 0.21247 0.21720 0.22351 0.23574 0.23870 0.24086 0.24720 0.25033 0.25202 0.25730 0.25980 0.26441 0.27104 0.27391 0.27716 0.28258 0.28919 0.29217 0.30162 0.30699 0.31208 0.31460 0.31608 0.31981 0.32621 0.32724 0.33174 0.33457 0.33896 0.34293 0.34384 0.34960 0.35208 0.35808 0.36339 0.36473 0.37038 0.37177 0.37724 0.37809 0.38257 0.38463 0.38921 0.39243 0.39794 0.39963 0.40436 0.40509 0.40968 0.41639 0.41796 0.42778 0.43193 0.43454 0.44046 0.44338 0.44750 0.45074 0.45992 0.46677 0.47571 0.48620 0.49293 0.50206 0.50712 0.50885 0.51690 0.52199 0.53028 0.53399 0.53939 0.55233 0.56035 0.56431 0.56707 0.58194 0.59289 0.59422 0.59485 0.60169 0.60499 0.60726 0.61326 0.62180 0.62606 0.63005 0.63363 0.63928 0.64315 0.64845 0.66567 0.68148 0.68585 0.70086 0.71361 0.72608 0.72853 0.73940 0.74356 0.74966 0.76266 0.76508 0.77167 0.77970 0.78490 0.79036 0.79186 0.79706 0.80620 0.81933 0.83004 0.83229 0.83893 0.86114 0.86423 0.87253 0.87843 0.89163 0.89623 0.91026 0.91652 0.91941 0.93188 0.94431 0.94584 0.95837 0.98082 0.98349 0.99412 1.00701 1.01453 1.02680 1.03425 1.03826 1.03932 1.07030 1.09306 1.09988 1.11920 1.12547 1.14451 1.15189 1.15533 1.16779 1.19032 1.21052 1.23998 1.24701 1.25151 1.27492 1.28162 1.30473 1.30907 1.32838 1.37331 1.38807 1.40496 1.41016 1.42685 1.44583 1.47080 1.49128 1.54732 1.60833 1.61257 1.71738 5.01224 5.01417 5.05668 5.05905 5.09960 5.11280 7.32192 7.38083 22.23999 22.28949 22.37844 22.48049 22.50579 22.53057 22.53566 22.55580 22.56364 22.57302 22.60265 22.64575 22.65149 22.65783 22.68141 22.70301 22.73364 22.75262 22.75592 22.77007 22.80382 31.46186 31.48729 41.35044 41.35343 41.40436 41.40658 41.45127 41.45382 41.54804 191.55577 191.62389</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.951474 0.949688 -0.559642 -0.560904 -0.510131 -0.508584 -0.504877 -0.508640 -0.258105 -0.477680 -0.687551 0.669458 -0.294200 0.651637 0.535334 -0.278573 -0.543782 -0.310654 -0.394726 -0.286907 -0.379041 -0.380214 -0.494186 0.554260 -0.456518 0.141693 0.250699 -0.336648 -0.348990 -0.222155 -0.237265 -0.223435 0.290950 0.247548 0.250404 0.248915 0.318853 0.250219 0.294843 0.323228 0.231472 0.324949 0.320100 0.379524 0.275613 0.214383 0.380600 0.236473 0.234369 0.236721</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S O O O O O O O N N 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="32">0.951474 0.949688 -0.180118 -0.180303 -0.510131 -0.508584 -0.504877 -0.508640 -0.258105 -0.154452 -0.042502 0.669458 -0.294200 0.651637 0.535334 -0.278573 -0.252833 -0.063105 -0.144322 -0.037993 -0.060188 -0.129994 -0.199343 0.554260 -0.225046 0.141693 0.250699 -0.061035 -0.134607 0.014318 -0.002896 0.013286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.57842301e-01 1.29034261e+00 -7.02435779e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.84646728e+02 -1.67655773e+01 3.50808972e+02 -8.11381972e-01 8.82766952e+00 1.59462151e+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">-5.1814 -2.2217 -0.0002 0.0008 0.0016 2.1116 7.8252 14.6613 23.9324</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">7.8140 14.6221 23.9172 25.4066 30.9277 36.2734 40.2091 50.2221 59.6422 75.7898 90.0429 96.7579 107.2610 115.8119 133.5305 150.9222 166.5177 169.2600 170.1761 183.9637 195.3928 208.0246 219.0480 233.6066 241.4400 257.5939 268.3523 283.5072 300.9330 318.4549 323.8043 325.4530 329.9364 337.7099 375.6977 381.2716 396.4079 400.3829 414.4725 421.8993 426.2460 442.6456 448.3974 452.7056 467.9172 472.4026 514.5133 527.2186 536.7143 547.4454 594.8789 599.2002 606.7850 614.0929 646.3849 654.7818 663.8547 684.8538 688.6709 703.5507 718.7696 747.9463 787.4821 797.5383 818.7243 826.5500 833.3421 836.3978 852.0896 859.4524 863.1450 867.1387 878.1544 883.4902 887.7332 900.0662 935.4901 942.1554 952.2155 956.6907 975.1480 984.9971 989.0510 996.9608 1002.1930 1007.8107 1011.2344 1025.4544 1038.6605 1046.1892 1047.6074 1080.5724 1095.8612 1139.7809 1147.2890 1175.5665 1193.5776 1211.9145 1234.7897 1243.7087 1266.8658 1288.7962 1298.0131 1316.3311 1322.0824 1336.0697 1349.0774 1365.1957 1385.8058 1392.9078 1426.0802 1435.3292 1452.4887 1468.8773 1483.6093 1497.3635 1514.6670 1542.2138 1555.1406 1579.1134 1608.8106 1610.9249 1614.0460 1632.3203 1640.3495 1651.2855 3110.8494 3128.2640 3132.8874 3135.2705 3140.9902 3144.6658 3147.9808 3154.3733 3160.6640 3161.6465 3165.1056 3172.2925 3196.1369 3474.2986 3474.4718 3531.3658 3560.8192 3700.2076</array>
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                  <atom elementType="H"
                        id="a43"
                        x3="8.881315"
                        y3="-1.209413"
                        z3="-0.159903"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.972541"
                        y3="-4.484242"
                        z3="1.835037"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.673049"
                        y3="2.572645"
                        z3="-0.664324"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.164485"
                        y3="-1.422064"
                        z3="0.976973"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.48094"
                        y3="4.050851"
                        z3="-1.694371"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.17825"
                        y3="2.263861"
                        z3="-0.608215"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.623553"
                        y3="-1.730973"
                        z3="1.015221"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-10.14942"
                        y3="0.100164"
                        z3="0.226115"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.3638999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13,23,25,28H,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,28,29,20,18,22,19,25,21,23,17,14,12,27,24,15,16,13,26,11,10,9,4,7,8,3,5,6,2,1/E:(2,3)(4,5)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1,29.1,30.1/rA:50SSOOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s1s12;;s10;s2s14;s13s15;s12;s12;s14s18;s15s19;s14;s16;s11s23;s22s24;s9s10;s26;s27;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s10;s25;s11;s11;s3;s28;s29;s4;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
