<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276178</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="Cl"
                        id="a1"
                        x3="2.12392"
                        y3="-3.45027"
                        z3="2.21618"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-7.12552"
                        y3="2.02887"
                        z3="-0.97473"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-8.38702"
                        y3="1.06633"
                        z3="-1.04038"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.63629"
                        y3="-1.9001"
                        z3="-1.3990"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.50594"
                        y3="2.96962"
                        z3="0.04237"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.94087"
                        y3="2.4293"
                        z3="-2.34009"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.66309"
                        y3="0.41221"
                        z3="-0.0117"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.44765"
                        y3="2.63178"
                        z3="0.8551"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.32526"
                        y3="1.69516"
                        z3="-1.22573"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.53988"
                        y3="-0.30952"
                        z3="-2.16113"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.81872"
                        y3="-3.01069"
                        z3="0.45836"/>
                  <atom elementType="N"
                        id="a12"
                        x3="6.7369"
                        y3="3.95656"
                        z3="-0.61724"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.7140"
                        y3="-1.57765"
                        z3="0.64661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.74206"
                        y3="1.39379"
                        z3="1.19802"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5878"
                        y3="-0.53779"
                        z3="-0.08424"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.31751"
                        y3="1.76239"
                        z3="1.62311"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.51781"
                        y3="0.66485"
                        z3="2.30654"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.52534"
                        y3="0.6312"
                        z3="-1.11366"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.40549"
                        y3="-1.44905"
                        z3="0.97263"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.71653"
                        y3="-0.56261"
                        z3="-1.19248"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.14485"
                        y3="2.73861"
                        z3="-0.26246"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.49838"
                        y3="-2.42859"
                        z3="-0.21078"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.35974"
                        y3="-2.36458"
                        z3="0.89056"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.68716"
                        y3="-1.49881"
                        z3="-1.24768"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.38723"
                        y3="-3.44161"
                        z3="-0.29804"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.76907"
                        y3="-0.73003"
                        z3="0.22063"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.76807"
                        y3="0.51216"
                        z3="0.85215"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.88479"
                        y3="0.98021"
                        z3="-0.47152"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.69861"
                        y3="-2.12075"
                        z3="-0.20408"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.71089"
                        y3="-0.34194"
                        z3="1.19519"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.88835"
                        y3="-0.26623"
                        z3="-1.10771"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.93766"
                        y3="0.57542"
                        z3="-1.4338"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.75341"
                        y3="0.89237"
                        z3="1.90013"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.35373"
                        y3="2.5819"
                        z3="2.35912"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.72503"
                        y3="2.14117"
                        z3="0.78003"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7770"
                        y3="0.92967"
                        z3="2.07959"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.64235"
                        y3="1.33124"
                        z3="3.17242"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.00475"
                        y3="-0.24212"
                        z3="2.64811"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.52525"
                        y3="0.38074"
                        z3="1.98047"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.07221"
                        y3="-1.42967"
                        z3="1.84171"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.84424"
                        y3="0.1574"
                        z3="-2.00504"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.00016"
                        y3="-1.50313"
                        z3="-2.10154"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.09892"
                        y3="-3.62046"
                        z3="-1.36571"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.7013"
                        y3="-4.43354"
                        z3="0.10717"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.27318"
                        y3="-0.17789"
                        z3="-2.85537"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.36166"
                        y3="-1.27857"
                        z3="-1.93395"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.67035"
                        y3="-2.92746"
                        z3="1.4647"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.88303"
                        y3="4.62753"
                        z3="0.12509"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.4587"
                        y3="3.92824"
                        z3="-1.32461"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.62941"
                        y3="-0.69963"
                        z3="2.21841"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.74883"
                        y3="-1.88146"
                        z3="1.62413"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.16323"
                        y3="-0.57225"
                        z3="-1.87157"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.03135"
                        y3="0.93844"
                        z3="-2.46868"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.99806"
                        y3="1.97706"
                        z3="1.88707"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.71359"
                        y3="0.36667"
                        z3="1.76873"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.41208"
                        y3="0.67128"
                        z3="2.92005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a49" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C20H23ClFN7O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.77550319999966</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/C20H23ClFN7O3S/c1-11-8-13(5-7-16(11)33(22,31)32)26-19(30)25-10-12-4-6-14(9-15(12)21)29-18(24)27-17(23)28-20(29,2)3/h4-9,25-26H,10,23-24H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,16,17,24,31,20,32,30,19,25,27,22,26,15,23,28,21,18,29,14,1,3,12,10,11,13,9,8,7,4,5,6,2/E:(2,3)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.2,30.1,31.1,32.1/rA:56ClSFO1O1O1NN2N2NNNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;;;;;;;;s7s8;s7;s14;s14;s7s9s10;s15;s15;s8s9s12;;s1s19s22;s20s22;s11s22;s13;;s2s27;s4s11s13;s26s27;s26;s28s31;s27;s16;s16;s16;s17;s17;s17;s19;s20;s24;s25;s25;s10;s10;s11;s12;s12;s30;s13;s31;s32;s33;s33;s33;/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-5402.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=000276178.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">000276178</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">35 32 19 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 0 1 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 2 2 4 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 19 19 20 20 22 22 22 24 25 25 26 26 27 27 27 28 30 31 31 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">23 3 5 6 28 29 14 15 18 14 21 18 21 18 45 46 25 29 47 21 48 49 26 29 51 16 17 19 20 34 35 36 37 38 39 23 40 24 41 23 24 25 42 43 44 30 31 28 30 33 32 50 32 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.7296 1.5881 1.4367 1.4348 1.7007 1.2167 1.5599 1.4367 1.4162 1.4656 1.3215 1.3358 1.4315 1.408 1.0183 1.0112 1.4873 1.416 1.0206 1.3999 1.0112 1.011 1.4188 1.4317 1.0242 1.5316 1.5369 1.4073 1.4099 1.1021 1.0978 1.0927 1.0997 1.0966 1.0963 1.3923 1.0955 1.3925 1.0931 1.3996 1.4055 1.5061 1.0959 1.1203 1.1166 1.4097 1.412 1.4088 1.4017 1.4879 1.4096 1.087 1.3841 1.0968 1.1007 1.112 1.1025 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">3 3 3 5 5 6 14 14 15 14 18 18 18 45 25 25 29 21 21 48 26 26 29 7 7 7 8 8 16 7 7 19 14 14 14 34 34 35 14 14 14 37 37 38 7 7 9 15 15 23 15 15 24 8 8 9 23 23 24 1 1 19 20 20 22 11 11 11 22 22 43 13 13 30 28 28 30 2 2 27 4 4 11 26 26 27 26 26 32 28 28 31 27 27 27 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 2 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">5 6 28 6 28 28 15 18 18 21 21 45 46 46 29 47 47 48 49 49 29 51 51 8 16 17 16 17 17 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 9 10 10 23 40 40 24 41 41 9 12 12 24 25 25 19 22 22 22 42 42 22 43 44 43 44 44 30 31 31 30 33 33 27 32 32 11 13 13 27 50 50 32 52 52 31 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">102.4624 103.4171 102.5924 121.668 112.7959 111.0856 119.548 118.3796 121.2415 121.3412 116.6569 115.3575 118.1218 113.8267 116.6165 114.0291 120.0241 116.8939 117.0569 115.4056 125.1436 116.0059 118.5997 111.9904 108.6385 106.6466 108.0244 109.05 112.5465 119.1574 120.9198 119.9222 109.4956 111.8292 113.1175 105.9043 107.6943 108.4695 109.7353 112.3828 111.8525 107.9946 106.6873 107.953 123.5737 118.8061 117.6171 118.6079 120.3611 121.03 119.9862 120.0317 119.9806 125.2122 120.5152 114.2255 117.8793 122.0304 120.0865 118.0333 119.3708 122.5945 120.9847 119.7969 119.209 111.9527 108.8 107.5116 110.6374 111.6519 106.0464 116.9813 122.7849 120.2294 119.66 121.4674 118.8694 122.9084 117.7286 119.3627 122.7919 123.4417 113.6506 120.161 120.6688 119.1701 119.0392 120.5095 120.4505 121.5461 119.3371 119.1166 112.7493 111.7752 113.3867 105.7889 106.004 106.5836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">3 3 5 5 6 6 15 15 15 18 18 18 14 14 18 18 14 14 15 15 21 21 21 14 14 21 21 18 18 45 45 46 46 29 29 29 47 47 47 25 25 47 47 48 48 49 49 29 29 51 51 26 26 51 51 7 7 7 8 8 8 17 17 17 7 7 7 8 8 8 16 16 16 7 7 20 20 7 7 19 19 15 15 40 40 15 15 41 41 24 24 25 25 23 23 25 25 23 23 23 24 24 24 13 13 31 31 13 13 30 30 30 30 33 33 28 28 33 33 28 28 28 30 30 30 2 2 27 27 26 26 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">28 28 28 28 28 28 14 14 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 21 21 18 18 21 21 18 18 18 18 25 25 25 25 25 25 29 29 29 29 21 21 21 21 26 26 26 26 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 30 30 30 30 31 31 31 31 28 28 28 28 30 30 30 30 33 33 33 33 33 33 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">27 32 27 32 27 32 8 16 17 8 16 17 19 20 19 20 9 10 9 10 7 16 17 9 12 7 10 8 12 7 9 7 9 22 43 44 22 43 44 4 13 4 13 8 9 8 9 30 31 30 31 4 11 4 11 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 23 40 23 40 24 41 24 41 1 22 1 22 22 42 22 42 1 19 1 19 20 42 20 42 11 43 44 11 43 44 27 50 27 50 32 52 32 52 2 32 2 32 26 50 26 50 54 55 56 54 55 56 31 53 31 53 28 53 28 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-74.7759 105.4425 34.7198 -145.0618 175.2892 -4.4924 -153.5798 -34.346 87.2014 16.1162 135.3501 -103.1025 -57.4588 122.2776 133.1478 -47.1158 -5.7873 174.8735 163.7265 -15.6127 -12.5519 -132.1466 105.2417 -1.7031 175.6521 -8.8741 170.4724 13.5202 -163.9814 -171.1903 9.431 -31.7114 148.9099 82.7481 -39.8429 -154.2738 -63.9928 173.4163 58.9854 13.4057 -170.3859 158.0585 -25.733 20.3037 -162.0657 163.3607 -19.0087 177.2403 -3.5231 3.0989 -177.6645 0.3089 -175.8713 174.3112 -1.869 -170.4497 -53.3872 69.4371 -48.76 68.3026 -168.8731 71.6865 -171.2509 -48.4266 177.5122 -62.31 59.312 56.3997 176.5775 -61.8005 -63.4547 56.7231 178.3451 179.9916 0.3389 0.2525 -179.4001 179.4859 -0.9558 -0.7797 178.7785 -178.437 1.1163 1.2132 -179.2335 -0.03 178.85 -179.5884 -0.7085 177.6525 -1.8951 -1.6424 178.8101 1.3259 -177.5605 -179.365 1.7486 81.7594 -156.7009 -38.8416 -97.5202 24.0194 141.8787 178.9542 -1.122 -0.303 179.6208 -178.9858 1.3218 0.2268 -179.4656 -179.4592 0.319 1.1952 -179.0266 0.0262 -179.8988 179.3888 -0.5361 -45.105 73.9221 -165.5733 135.5443 -105.4286 15.076 179.3893 -0.4305 -0.4003 179.7798 0.1258 179.946 179.8184 -0.3614</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">299</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 31878 NPrTT= 161221 LenC2= 22036 LenP2D= 64835.</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= 392 RedAO= T EigKep= 3.93D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 299</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="162">0.00072 0.00228 0.00296 0.00464 0.00543 0.00659 0.00740 0.00912 0.01031 0.01145 0.01280 0.01357 0.01419 0.01470 0.01492 0.01569 0.01588 0.01636 0.01679 0.01715 0.01755 0.01799 0.01857 0.01881 0.01929 0.01965 0.01996 0.02006 0.02015 0.02059 0.02084 0.02097 0.02100 0.02110 0.02125 0.02139 0.02167 0.02192 0.03263 0.04719 0.04992 0.05121 0.05275 0.05333 0.05407 0.05753 0.05965 0.06474 0.06765 0.07272 0.07407 0.08503 0.10042 0.10211 0.13314 0.13846 0.15138 0.15268 0.15767 0.15835 0.15873 0.15924 0.15969 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16011 0.16013 0.16026 0.16112 0.16172 0.16341 0.17809 0.19870 0.22029 0.22199 0.22366 0.22667 0.23170 0.23391 0.23574 0.23827 0.24352 0.24650 0.24890 0.24935 0.24948 0.24988 0.24993 0.25002 0.25003 0.25075 0.25262 0.25345 0.26245 0.26619 0.27028 0.28324 0.29352 0.29513 0.31244 0.31724 0.31954 0.32367 0.32631 0.32677 0.33393 0.33458 0.33564 0.33622 0.33692 0.33772 0.33885 0.33922 0.33946 0.34114 0.34148 0.34239 0.34395 0.34462 0.34579 0.35029 0.35318 0.36425 0.38372 0.39443 0.40705 0.40852 0.41267 0.41574 0.41732 0.42037 0.42841 0.43297 0.43684 0.44223 0.44296 0.44515 0.44543 0.44711 0.44794 0.45207 0.45284 0.45780 0.45832 0.45867 0.46415 0.47324 0.48683 0.51622 0.54771 0.56926 0.58616 0.77857 0.95489 1.02392</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.00249157D-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">0.00197538 0.00000129 0.00000000</array>
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                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000068 0.000012 0.007057 0.001976</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">-1.247459e-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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 2 2 2 4 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 19 19 20 20 22 22 22 24 25 25 26 26 27 27 27 28 30 31 31 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">23 3 5 6 28 29 14 15 18 14 21 18 21 18 45 46 25 29 47 21 48 49 26 29 51 16 17 19 20 34 35 36 37 38 39 23 40 24 41 23 24 25 42 43 44 30 31 28 30 33 32 50 32 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8446 1.8772 1.6091 1.6079 1.8623 1.2666 1.5544 1.431 1.4 1.4728 1.3263 1.3347 1.4155 1.3806 1.0171 1.0162 1.4752 1.3905 1.0221 1.3823 1.0158 1.0154 1.41 1.4158 1.0225 1.5402 1.554 1.4221 1.4222 1.1019 1.103 1.1024 1.1036 1.1058 1.1045 1.4031 1.0922 1.4083 1.0943 1.413 1.4196 1.5246 1.0953 1.1015 1.1042 1.4256 1.4236 1.4181 1.4102 1.5147 1.4069 1.0976 1.4044 1.0904 1.0946 1.1043 1.1049 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">3 3 3 5 5 6 14 14 15 14 18 18 18 45 25 25 29 21 21 48 26 26 29 7 7 7 8 8 16 7 7 19 14 14 14 34 34 35 14 14 14 37 37 38 7 7 9 15 15 23 15 15 24 8 8 9 23 23 24 1 1 19 20 20 22 11 11 11 22 22 43 13 13 30 28 28 30 2 2 27 4 4 11 26 26 27 26 26 32 28 28 31 27 27 27 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 2 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">5 6 28 6 28 28 15 18 18 21 21 45 46 46 29 47 47 48 49 49 29 51 51 8 16 17 16 17 17 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 9 10 10 23 40 40 24 41 41 9 12 12 24 25 25 19 22 22 22 42 42 22 43 44 43 44 44 30 31 31 30 33 33 27 32 32 11 13 13 27 50 50 32 52 52 31 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">104.2834 106.8223 98.0167 120.753 113.6415 110.2819 123.0834 115.5142 121.4024 116.7904 115.0353 116.6871 122.2087 120.6996 120.0115 116.9187 121.8587 119.2725 118.9407 121.7314 127.5475 115.3858 117.0654 110.0405 109.8263 108.6595 107.4204 109.2483 111.6357 120.8661 120.3502 118.7778 107.0938 110.3778 113.0551 107.9057 108.8497 109.3983 108.8069 112.0586 110.352 108.4367 108.1389 108.9504 123.7249 118.175 118.1001 119.0096 120.3264 120.6613 120.4872 119.0521 120.4527 126.8786 120.1049 113.0089 116.2851 122.7077 120.996 117.4486 118.8785 123.6729 121.7529 119.9322 118.2769 113.1767 107.0498 107.7971 109.4951 110.4876 108.6858 117.034 123.1629 119.8031 115.2333 123.7498 121.0118 120.1712 115.6354 124.1929 122.7555 123.9697 113.2695 122.5068 119.5848 117.9078 118.9675 119.7324 121.2999 119.2836 120.2589 120.4575 111.2672 110.6586 110.7717 106.6146 108.7097 108.6873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">3 3 5 5 6 6 15 15 15 18 18 18 14 14 18 18 14 14 15 15 21 21 21 14 14 21 21 18 18 45 45 46 46 29 29 29 47 47 47 25 25 47 47 48 48 49 49 29 29 51 51 26 26 51 51 7 7 7 8 8 8 17 17 17 7 7 7 8 8 8 16 16 16 7 7 20 20 7 7 19 19 15 15 40 40 15 15 41 41 24 24 25 25 23 23 25 25 23 23 23 24 24 24 13 13 31 31 13 13 30 30 30 30 33 33 28 28 33 33 28 28 28 30 30 30 2 2 27 27 26 26 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">28 28 28 28 28 28 14 14 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 21 21 18 18 21 21 18 18 18 18 25 25 25 25 25 25 29 29 29 29 21 21 21 21 26 26 26 26 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 30 30 30 30 31 31 31 31 28 28 28 28 30 30 30 30 33 33 33 33 33 33 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">27 32 27 32 27 32 8 16 17 8 16 17 19 20 19 20 9 10 9 10 7 16 17 9 12 7 10 8 12 7 9 7 9 22 43 44 22 43 44 4 13 4 13 8 9 8 9 30 31 30 31 4 11 4 11 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 23 40 23 40 24 41 24 41 1 22 1 22 22 42 22 42 1 19 1 19 20 42 20 42 11 43 44 11 43 44 27 50 27 50 32 52 32 52 2 32 2 32 26 50 26 50 54 55 56 54 55 56 31 53 31 53 28 53 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-64.8433 115.3852 44.6461 -135.1254 -176.1663 4.0622 -142.7571 -24.7051 97.6681 37.2785 155.3305 -82.2963 -57.8844 121.2258 122.0779 -58.8118 -17.3734 162.5799 162.6616 -17.3852 -32.6161 -152.1436 86.5997 8.2079 -172.8644 -8.7899 171.2568 14.8763 -164.1159 176.8816 -3.1625 -10.3778 169.5781 89.6733 -31.0578 -147.8268 -77.9887 161.2803 44.5112 4.4566 -176.3561 171.4937 -9.319 1.8278 -179.104 -175.5124 3.5559 -179.9501 0.0024 0.4819 -179.5656 -2.5877 178.2364 176.974 -2.2019 -172.8891 -55.6719 67.2269 -53.2249 63.9923 -173.1089 66.5211 -176.2617 -53.3629 175.275 -64.8254 56.7783 55.2069 175.1064 -63.2898 -63.4554 56.4442 178.0479 178.1984 -2.3914 -0.9256 178.4846 -179.2459 -0.2669 -0.1172 178.8618 -178.7136 1.3549 1.8782 -178.0532 0.8235 178.5431 -178.1411 -0.4215 179.4081 -0.6613 0.6132 -179.4563 -0.4423 -178.1983 178.3748 0.6188 71.6755 -168.9903 -49.3148 -107.0641 12.2702 131.9457 179.4572 -0.8412 -0.497 179.2046 -179.4765 0.6758 0.4748 -179.3729 -178.5434 1.2075 2.2716 -177.9775 -0.3118 179.9819 178.8975 -0.8088 -61.9125 56.4252 177.0382 118.9477 -122.7146 -2.1016 178.5033 -1.4958 -1.2579 178.743 0.3551 -179.6458 -179.7997</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="2.123925"
                                 y3="-3.450268"
                                 z3="2.216175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.125525"
                                 y3="2.02887"
                                 z3="-0.974727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-8.387018"
                                 y3="1.066329"
                                 z3="-1.040375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.63629"
                                 y3="-1.900104"
                                 z3="-1.398996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.505938"
                                 y3="2.96962"
                                 z3="0.042367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.940872"
                                 y3="2.429301"
                                 z3="-2.340091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.663092"
                                 y3="0.412212"
                                 z3="-0.011702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.447645"
                                 y3="2.631779"
                                 z3="0.855103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.325258"
                                 y3="1.695163"
                                 z3="-1.225726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.539884"
                                 y3="-0.309518"
                                 z3="-2.161129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.81872"
                                 y3="-3.010686"
                                 z3="0.458358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="6.736903"
                                 y3="3.95656"
                                 z3="-0.617238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.714003"
                                 y3="-1.57765"
                                 z3="0.646614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.742056"
                                 y3="1.393791"
                                 z3="1.198023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.587802"
                                 y3="-0.537785"
                                 z3="-0.084236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.31751"
                                 y3="1.762391"
                                 z3="1.623106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.517807"
                                 y3="0.66485"
                                 z3="2.306543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.525335"
                                 y3="0.6312"
                                 z3="-1.11366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.405489"
                                 y3="-1.449048"
                                 z3="0.972628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.716532"
                                 y3="-0.562609"
                                 z3="-1.19248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.144849"
                                 y3="2.738614"
                                 z3="-0.262455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.498375"
                                 y3="-2.428588"
                                 z3="-0.210776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.359744"
                                 y3="-2.364579"
                                 z3="0.89056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.68716"
                                 y3="-1.498806"
                                 z3="-1.247682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.387229"
                                 y3="-3.441608"
                                 z3="-0.298035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.769066"
                                 y3="-0.730033"
                                 z3="0.220631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.76807"
                                 y3="0.512162"
                                 z3="0.85215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.884789"
                                 y3="0.98021"
                                 z3="-0.471517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.69861"
                                 y3="-2.120747"
                                 z3="-0.204076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.710886"
                                 y3="-0.341944"
                                 z3="1.195185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.888351"
                                 y3="-0.266232"
                                 z3="-1.107709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.937655"
                                 y3="0.575423"
                                 z3="-1.433797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.753411"
                                 y3="0.892372"
                                 z3="1.900125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.353727"
                                 y3="2.581902"
                                 z3="2.359124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.725034"
                                 y3="2.141169"
                                 z3="0.780033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.777004"
                                 y3="0.929668"
                                 z3="2.079594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.642347"
                                 y3="1.331239"
                                 z3="3.172424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.004749"
                                 y3="-0.242116"
                                 z3="2.648106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.52525"
                                 y3="0.38074"
                                 z3="1.980471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.072211"
                                 y3="-1.429673"
                                 z3="1.841712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.844235"
                                 y3="0.1574"
                                 z3="-2.005037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.000158"
                                 y3="-1.503133"
                                 z3="-2.101543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.098921"
                                 y3="-3.620461"
                                 z3="-1.36571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.701304"
                                 y3="-4.43354"
                                 z3="0.107169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.273176"
                                 y3="-0.177887"
                                 z3="-2.855373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.361658"
                                 y3="-1.278567"
                                 z3="-1.933945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.670351"
                                 y3="-2.92746"
                                 z3="1.464695">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.88303"
                                 y3="4.627533"
                                 z3="0.125087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.458703"
                                 y3="3.928237"
                                 z3="-1.324608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.629409"
                                 y3="-0.69963"
                                 z3="2.218411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.748829"
                                 y3="-1.881464"
                                 z3="1.624125">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.163226"
                                 y3="-0.572249"
                                 z3="-1.871574">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.031346"
                                 y3="0.938444"
                                 z3="-2.468677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.998063"
                                 y3="1.977057"
                                 z3="1.887074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.713593"
                                 y3="0.366672"
                                 z3="1.768733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.41208"
                                 y3="0.671277"
                                 z3="2.92005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a51" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H23ClFN7O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.77550319999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23ClFN7O3S/c1-11-8-13(5-7-16(11)33(22,31)32)26-19(30)25-10-12-4-6-14(9-15(12)21)29-18(24)27-17(23)28-20(29,2)3/h4-9,25-26H,10,23-24H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,16,17,24,31,20,32,30,19,25,27,22,26,15,23,28,21,18,29,14,1,3,12,10,11,13,9,8,7,4,5,6,2/E:(2,3)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.2,30.1,31.1,32.1/rA:56ClSFO1O1O1NN2N2NNNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;;;;;;;;s7s8;s7;s14;s14;s7s9s10;s15;s15;s8s9s12;;s1s19s22;s20s22;s11s22;s13;;s2s27;s4s11s13;s26s27;s26;s28s31;s27;s16;s16;s16;s17;s17;s17;s19;s20;s24;s25;s25;s10;s10;s11;s12;s12;s30;s13;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1759742 0.0389422 0.0351150</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-18.76411 -14.06724 -14.04699 -14.04316 -14.02683 -14.00185 -13.97987 -13.96305 -10.05716 -10.02241 -9.99125 -9.98834 -9.98647 -9.98107 -9.97103 -9.96003 -9.95755 -9.95087 -9.94015 -9.93924 -9.93381 -9.93194 -9.92744 -9.92368 -9.92220 -9.90006 -9.88733 -9.88383 -9.21467 -7.96558 -7.03964 -7.02674 -7.02612 -5.98454 -5.98350 -5.98042 -1.19213 -1.06720 -1.01421 -0.99783 -0.93074 -0.89606 -0.87283 -0.86918 -0.85403 -0.84398 -0.82662 -0.80397 -0.78637 -0.77924 -0.75307 -0.73455 -0.72117 -0.70052 -0.68993 -0.67401 -0.64923 -0.63319 -0.63048 -0.60146 -0.59020 -0.58174 -0.58059 -0.56535 -0.56051 -0.55484 -0.54216 -0.52761 -0.51775 -0.50157 -0.49886 -0.49304 -0.47728 -0.46801 -0.45970 -0.45882 -0.45424 -0.44246 -0.43950 -0.42886 -0.42816 -0.42489 -0.41802 -0.41319 -0.40974 -0.40750 -0.40568 -0.39945 -0.39743 -0.39336 -0.38487 -0.37825 -0.37289 -0.36925 -0.36573 -0.36300 -0.35967 -0.35404 -0.34934 -0.34864 -0.33871 -0.33574 -0.32958 -0.32814 -0.32682 -0.31934 -0.31779 -0.31395 -0.30210 -0.30016 -0.28921 -0.27829 -0.26887 -0.26690 -0.25383 -0.25077 -0.24976 -0.24573 -0.24056 -0.22495 -0.22125 -0.20609 -0.18901 -0.17596</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.4255 -6.5016 4.1734</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.7157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-248.7482 -215.9953 -201.0712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.2966 -32.2668 2.2298</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.8099 5.9429 20.8670 24.2966 -32.2668 2.2298</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">801.1196 -30.1301 9.7807 180.2014 -193.9163 111.9476 65.2148 -32.1242 7.2802 -2.5863</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-33152.6184 -5198.5113 -2292.1103 2641.3857 -2097.3463 1086.5354 417.5112 -862.9989 424.4052 -6103.5116 -5356.3007 -1314.8999 365.0885 -379.1318 218.7744</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.7496"
                                 y3="-3.258242"
                                 z3="2.269676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.471191"
                                 y3="2.125036"
                                 z3="-0.71184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-8.895673"
                                 y3="0.915504"
                                 z3="-0.533943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.696023"
                                 y3="-1.685405"
                                 z3="-1.658239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.727398"
                                 y3="3.213157"
                                 z3="0.445614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.424314"
                                 y3="2.564636"
                                 z3="-2.257756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.792625"
                                 y3="0.419338"
                                 z3="0.055453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.41315"
                                 y3="2.763221"
                                 z3="0.580394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.772283"
                                 y3="1.385392"
                                 z3="-0.926358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="6.145195"
                                 y3="-0.783111"
                                 z3="-1.498785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.867555"
                                 y3="-2.847833"
                                 z3="0.187283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="7.091212"
                                 y3="3.691663"
                                 z3="-0.772774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.84689"
                                 y3="-1.612704"
                                 z3="0.41129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.806614"
                                 y3="1.539979"
                                 z3="1.132581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.716963"
                                 y3="-0.513649"
                                 z3="-0.087183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.363594"
                                 y3="1.88639"
                                 z3="1.544792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.647813"
                                 y3="1.0535"
                                 z3="2.3453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.913582"
                                 y3="0.373816"
                                 z3="-0.781962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.326537"
                                 y3="-1.348183"
                                 z3="0.996093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.00565"
                                 y3="-0.608077"
                                 z3="-1.315126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.374123"
                                 y3="2.600444"
                                 z3="-0.319057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.519034"
                                 y3="-2.346621"
                                 z3="-0.382152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.242043"
                                 y3="-2.221892"
                                 z3="0.825396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.936341"
                                 y3="-1.514077"
                                 z3="-1.453603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.335725"
                                 y3="-3.295025"
                                 z3="-0.539681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.919423"
                                 y3="-0.752116"
                                 z3="0.099485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.972048"
                                 y3="0.360856"
                                 z3="0.953779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.080352"
                                 y3="0.945746"
                                 z3="-0.33358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.791895"
                                 y3="-2.020166"
                                 z3="-0.440457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.862701"
                                 y3="-0.490559"
                                 z3="1.135882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.088524"
                                 y3="-0.150389"
                                 z3="-1.17951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.184271"
                                 y3="0.702363"
                                 z3="-1.390493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.967392"
                                 y3="0.595571"
                                 z3="2.071171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.418034"
                                 y3="2.765745"
                                 z3="2.206582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.767529"
                                 y3="2.164675"
                                 z3="0.659396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.859615"
                                 y3="1.066578"
                                 z3="2.082544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.730781"
                                 y3="1.877883"
                                 z3="3.074375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.185026"
                                 y3="0.185345"
                                 z3="2.850219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.666862"
                                 y3="0.778092"
                                 z3="2.020212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.870864"
                                 y3="-1.314242"
                                 z3="1.942409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.290112"
                                 y3="0.045279"
                                 z3="-2.145636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.379441"
                                 y3="-1.562401"
                                 z3="-2.395554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.061729"
                                 y3="-3.367322"
                                 z3="-1.604145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.596796"
                                 y3="-4.303054"
                                 z3="-0.17234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.937363"
                                 y3="-0.774392"
                                 z3="-2.136678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.628923"
                                 y3="-1.640896"
                                 z3="-1.324376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.884225"
                                 y3="-3.007181"
                                 z3="1.196704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.892293"
                                 y3="4.610995"
                                 z3="-0.389311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.77534"
                                 y3="3.557569"
                                 z3="-1.510994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.736108"
                                 y3="-0.96673"
                                 z3="2.116643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.845328"
                                 y3="-1.983776"
                                 z3="1.364108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.371999"
                                 y3="-0.359356"
                                 z3="-1.974484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.340976"
                                 y3="1.173404"
                                 z3="-2.366001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.002028"
                                 y3="1.661001"
                                 z3="2.359494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.988005"
                                 y3="0.322445"
                                 z3="1.747822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.706468"
                                 y3="-0.002426"
                                 z3="2.958821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a51" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H23ClFN7O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.77550319999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23ClFN7O3S/c1-11-8-13(5-7-16(11)33(22,31)32)26-19(30)25-10-12-4-6-14(9-15(12)21)29-18(24)27-17(23)28-20(29,2)3/h4-9,25-26H,10,23-24H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,16,17,24,31,20,32,30,19,25,27,22,26,15,23,28,21,18,29,14,1,3,12,10,11,13,9,8,7,4,5,6,2/E:(2,3)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.2,30.1,31.1,32.1/rA:56ClSFO1O1O1NN2N2NNNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;;;;;;;;s7s8;s7;s14;s14;s7s9s10;s15;s15;s8s9s12;;s1s19s22;s20s22;s11s22;s13;;s2s27;s4s11s13;s26s27;s26;s28s31;s27;s16;s16;s16;s17;s17;s17;s19;s20;s24;s25;s25;s10;s10;s11;s12;s12;s30;s13;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1834489 0.0360236 0.0330080</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= 336 337 337 337 341 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 31878 NPrTT= 161221 LenC2= 21581 LenP2D= 63364.</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= 392 RedAO= T EigKep= 4.56D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 335 338 339 339 339 MxSgAt= 56 MxSgA2= 56.</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">-2339.59394218940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.44773295512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.146209234273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.26556278526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.817829830140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.41380393635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148241151089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.57103142235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157227485994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58529281504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014261392691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58780113007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002508315033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58812053560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319405528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58818022918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059693580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58818461352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004384344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58814056561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044047911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58815401745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013451836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58814995642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004061027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58815464903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004692608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58815479098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58815479403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58815479442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58815479442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.58815479448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-2340.58815479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.333709107054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.269537518667e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.423312396745e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</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">2.92139767e+00 -2.55793510e+00 1.64195121e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">17 16 9 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005772561 -0.030291993 0.037886272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070273181 -0.051503703 0.030536822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.107980913 -0.090588380 -0.004136988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006035384 0.011296253 -0.063863059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045451724 0.132449300 0.131941773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030368332 0.057203828 -0.182370338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676519 0.002536190 -0.019086750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293464 0.008204903 -0.000848593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000791402 0.007213019 -0.001323335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005767179 0.005870042 0.014029224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002448373 0.009378446 -0.009067309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002326495 -0.013703655 0.005684886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579159 -0.001545014 -0.006136973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009529137 -0.002215528 -0.008629953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015045907 0.007129357 -0.000665310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005906633 0.007456339 0.005255737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004674011 0.003342385 0.010439186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000834788 0.003253499 0.004317749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003908749 0.000921021 0.003684180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001308964 0.009323037 -0.006382497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006886394 -0.010958090 -0.002590416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005840039 -0.005917150 -0.007286621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005527403 0.019409249 -0.020558028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004215347 -0.000321306 -0.008871952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006861149 -0.018203697 -0.006415195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015925278 -0.012197959 0.007982674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003379569 -0.000035034 0.011570719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054585898 -0.043600453 0.011815162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006689052 -0.018313630 0.069641672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001614363 0.004661892 -0.008942474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010161000 -0.003964523 -0.009563176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008051919 0.008644802 -0.014603445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014569862 0.013003322 0.018131408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004208637 -0.000361430 0.000970019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165633 0.000035841 -0.005123754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596330 -0.006001475 0.002187561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138840 0.002857133 0.002288854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000969859 0.000209848 0.003350939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003776557 -0.000405765 -0.004900824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003661720 -0.003596572 -0.004854328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318908 0.000393601 0.000598065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015702 -0.001230160 0.001062306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112193 0.005206635 0.011736209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792716 0.007480809 -0.000952211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000868462 0.007910654 -0.001694006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007712244 -0.008719316 0.002572578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003184921 -0.001380654 0.004303650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005049078 0.006036499 0.006687671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002207322 -0.003062110 -0.009346064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168075 -0.001390074 0.005539425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312309 -0.000239790 -0.002241642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415898 0.001300662 0.004884262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154915 -0.000732181 0.003390036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001676756 -0.006476407 -0.001395605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002941569 -0.001353362 -0.001866863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004126972 -0.004419159 0.001228670</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.182370338</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027447537</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">-2340.70811897731</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813289785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013920544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813248510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000412753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813291553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000430432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813300801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813302263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813302729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813302772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70813302792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</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">-2340.70813303</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">2.331392055435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.253495313189e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.345021532931e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</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="392">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="392">-100.731914 -88.329430 -24.245350 -18.800756 -18.799420 -18.759984 -14.074004 -14.054384 -14.042877 -14.028967 -13.999097 -13.977632 -13.956667 -10.059818 -10.020636 -9.995087 -9.993458 -9.984950 -9.981626 -9.979361 -9.976440 -9.967247 -9.966598 -9.951297 -9.948859 -9.943083 -9.942653 -9.938314 -9.934136 -9.931580 -9.909736 -9.887087 -9.883951 -9.210878 -7.920029 -7.036236 -7.023136 -7.022825 -5.939909 -5.938352 -5.937209 -1.045969 -0.991345 -0.986314 -0.937123 -0.917285 -0.899880 -0.874375 -0.871226 -0.850489 -0.830110 -0.820761 -0.798190 -0.784622 -0.775215 -0.742310 -0.734697 -0.721429 -0.699221 -0.689535 -0.674144 -0.655630 -0.638508 -0.625253 -0.605742 -0.594982 -0.585659 -0.583611 -0.564059 -0.561992 -0.558172 -0.540257 -0.521079 -0.507900 -0.501488 -0.496620 -0.491043 -0.473263 -0.464909 -0.461403 -0.460112 -0.451064 -0.445816 -0.439701 -0.426210 -0.425830 -0.421311 -0.416365 -0.413748 -0.408713 -0.404346 -0.402321 -0.397029 -0.395051 -0.390290 -0.385516 -0.375265 -0.371774 -0.369899 -0.359936 -0.357889 -0.352119 -0.345301 -0.343562 -0.341289 -0.333253 -0.326008 -0.318090 -0.316964 -0.315655 -0.313144 -0.310764 -0.307488 -0.300860 -0.295754 -0.277659 -0.271239 -0.268063 -0.264846 -0.255498 -0.254541 -0.250463 -0.246824 -0.240850 -0.226728 -0.222460 -0.205286 -0.184972 -0.175522 -0.144381 -0.095831 -0.078989 -0.070717 -0.070509 -0.057280 -0.047604 -0.027843 -0.015424 -0.003320 0.007302 0.012988 0.047348 0.048936 0.053583 0.066484 0.072309 0.072621 0.076085 0.079369 0.083667 0.089928 0.093839 0.099559 0.104494 0.108606 0.114324 0.118287 0.122881 0.124281 0.127570 0.130492 0.138587 0.140011 0.144498 0.150627 0.157798 0.160228 0.162978 0.164579 0.166731 0.169385 0.172342 0.173227 0.178782 0.183954 0.196194 0.202411 0.208172 0.213344 0.215485 0.220539 0.225246 0.232205 0.237509 0.239565 0.245033 0.247952 0.252167 0.256423 0.262409 0.266649 0.268951 0.273301 0.273941 0.280554 0.288909 0.293631 0.298967 0.300363 0.307547 0.309173 0.316932 0.317772 0.324694 0.327738 0.332059 0.333811 0.340850 0.342589 0.346394 0.348179 0.354340 0.357997 0.358387 0.359113 0.360584 0.365856 0.366842 0.374493 0.378890 0.382817 0.384086 0.391466 0.394532 0.397710 0.407855 0.410657 0.416180 0.422982 0.425815 0.427726 0.432661 0.440134 0.442591 0.453136 0.461912 0.464846 0.474087 0.478989 0.481742 0.488922 0.492263 0.494790 0.497866 0.512023 0.515128 0.522130 0.530067 0.538862 0.548282 0.552244 0.559036 0.568170 0.577637 0.584071 0.589638 0.591830 0.595392 0.604116 0.608644 0.612597 0.615976 0.619880 0.623091 0.654588 0.656953 0.661010 0.670443 0.672868 0.686162 0.690155 0.698389 0.717760 0.717901 0.729171 0.737060 0.742410 0.743887 0.753412 0.767069 0.771711 0.777823 0.782975 0.797895 0.806340 0.813796 0.818596 0.826239 0.836842 0.848164 0.852790 0.863775 0.867352 0.872504 0.895103 0.901099 0.912559 0.921646 0.926641 0.932612 0.936860 0.943808 0.947430 0.955240 0.957922 0.965193 0.970796 0.978494 0.986156 1.002727 1.011109 1.020399 1.026719 1.037900 1.053975 1.064391 1.081218 1.084423 1.089095 1.101465 1.117085 1.125439 1.127733 1.133748 1.136685 1.140667 1.156884 1.169776 1.174789 1.208013 1.223219 1.237892 1.253354 1.284064 1.298017 1.298637 1.316123 1.336132 1.353544 1.362664 1.385070 1.403500 1.419648 1.449438 1.457031 1.492974 1.503951 1.521781 1.555148 1.702301 1.762411 4.994279 5.045904 5.091659 5.861502 5.887961 5.919790 7.299470 8.829304 22.253266 22.297597 22.371630 22.413911 22.465471 22.514036 22.522320 22.542085 22.549899 22.565160 22.585558 22.616423 22.623690 22.636222 22.639564 22.657787 22.682285 22.689220 22.756510 22.763902 31.443706 31.453282 31.476233 31.490815 31.558495 31.566522 31.588312 41.399273 41.421464 41.535436 52.863799 191.529516 217.737320</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="392">137.016863 121.098296 37.172080 29.117642 29.118038 29.117474 22.044869 22.045768 22.045409 22.045726 22.046187 22.045912 22.046223 15.959844 15.958661 15.956978 15.955154 15.958510 15.962476 15.956411 15.952170 15.957713 15.955712 15.954464 15.954011 15.953610 15.952917 15.954530 15.954042 15.953929 15.955132 15.955565 15.954926 21.398251 18.407789 20.479799 20.497115 20.497339 17.469596 17.476897 17.477307 3.331397 2.325652 3.195519 1.795682 2.883369 2.171033 1.921873 1.897954 1.885219 1.997302 1.648345 2.044314 2.065753 2.159429 1.755425 1.623836 1.808293 1.871336 1.697340 2.045770 1.622751 2.000873 1.387605 1.811848 1.585464 1.690198 1.679818 1.600013 1.661467 1.661734 1.539802 1.484466 1.385631 1.466496 1.560981 1.999173 1.420135 1.764159 1.747448 1.445102 1.992592 1.464054 1.449886 1.476116 1.630579 2.159530 1.591100 1.573168 1.430773 1.333859 1.498285 1.088382 1.171232 1.527327 1.729658 1.383913 1.486021 1.477786 1.274288 1.247219 1.252801 1.225250 1.410683 1.427941 1.306382 1.413072 1.424187 2.548364 1.651013 2.633157 1.271993 2.483414 2.363002 2.400656 2.243625 2.386491 1.469201 2.367023 1.366821 1.686921 1.761656 2.000625 2.295552 1.684802 1.769443 1.803655 1.851524 1.789664 3.515715 2.524177 1.614534 1.474080 1.469248 2.464641 2.651246 1.988914 2.340973 2.729395 1.905535 2.520192 1.688664 2.001891 1.532833 1.555732 1.608325 1.863450 1.596831 1.490203 1.388556 1.448087 1.534048 1.311136 1.539583 1.318378 1.432637 1.232928 1.239482 1.394182 1.286742 1.282594 1.282435 1.356405 1.384133 1.645967 1.541132 1.465107 1.036874 1.336557 1.552923 1.210764 1.546929 1.853911 1.322525 1.305565 1.557949 1.444354 1.540718 1.305502 1.513098 1.120061 1.523106 1.609592 1.500609 1.571915 1.465872 1.507945 1.380365 1.285548 1.950285 1.895537 1.386644 1.618089 1.622732 1.566524 1.763169 1.684503 1.580316 1.794007 1.627204 1.745315 1.567935 1.829708 2.072589 1.666387 2.125877 1.680273 1.741945 1.639704 1.810460 1.950418 1.869890 1.951669 2.050485 1.987953 2.029488 2.089188 1.949078 1.962471 1.930643 2.012440 2.051454 2.153473 2.053522 2.273163 2.132707 2.224388 2.214236 2.013451 2.177430 2.309917 2.331596 1.903270 2.276376 2.165304 2.092080 2.026623 2.346678 2.190311 2.426579 2.317504 2.263992 2.902965 2.454422 2.406380 2.612732 2.439778 2.210801 2.686705 2.668539 2.454387 2.245492 2.251730 2.402711 2.392045 2.658698 3.043871 2.522012 2.841750 2.627176 2.546046 2.353167 2.127757 2.263001 2.359324 2.292445 2.278476 2.739079 2.338810 2.369447 2.547891 2.259583 2.564261 2.449838 2.446801 2.580323 2.555925 2.371983 2.684152 2.605032 2.607077 2.642755 2.587590 2.848580 2.571758 2.676928 2.627289 2.642515 2.703290 2.836819 2.921667 2.637709 2.835171 2.685447 2.749877 2.887082 3.287050 3.037726 2.875184 3.026167 2.966195 3.071746 3.100360 2.884080 3.037838 2.998550 2.961116 2.885471 3.234926 3.077044 2.863544 2.994684 2.855313 3.004235 2.918186 2.914497 2.794636 2.823096 2.981791 2.735964 2.847252 2.876848 2.926625 2.841186 2.762384 2.821963 2.832047 2.847027 2.700985 2.693919 3.114662 2.966923 3.002962 2.840164 2.895140 2.810315 2.992574 3.361658 4.916758 3.272286 3.433436 3.407648 3.482319 4.628462 3.326373 3.915777 3.696354 3.997246 4.258344 5.131994 5.563482 13.796862 13.877406 13.877802 16.516643 16.576408 16.512273 29.703743 34.887186 57.409671 57.405995 57.394887 57.396749 57.399420 57.409630 57.412661 57.413651 57.406858 57.408673 57.399540 57.397312 57.393362 57.377552 57.393963 57.394495 57.398883 57.396393 57.385353 57.385162 80.072003 80.071386 80.073175 80.073189 80.072792 80.069940 80.070558 105.855600 105.852414 105.845473 135.457866 495.321338 561.982548</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.331392055435D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18833.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T13:07:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="392">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
                             rows="392">0.74381 1.22405 0.97449 1.00940 1.08636 0.92713 1.80244 1.79534 1.79129 0.22714 0.22769 0.22782 0.92144 0.83162 0.78246 0.94272 0.79559 0.70355 0.74092 1.22755 0.97479 1.00609 1.18102 0.29259 1.79851 1.79982 1.80182 0.20776 0.20770 0.20661 0.74005 0.75100 0.77928 0.41227 0.41584 0.20836 1.13100 0.86131 1.01533 0.95695 1.22492 1.31028 1.39942 0.43952 0.47589 0.51608 1.13240 0.85928 0.96692 0.84298 1.22914 1.14263 1.05580 0.41973 0.39449 0.20891 1.13253 0.85902 0.96080 1.00932 1.19785 1.11894 1.10137 0.43956 0.36055 0.35413 1.13253 0.85899 0.96331 1.00453 1.22283 1.21735 0.97627 0.45420 0.43301 0.26935 1.15918 0.83102 0.80947 0.76678 1.03017 1.04447 0.99776 0.22592 0.27321 0.17659 1.15962 0.83051 0.86689 0.73681 0.94464 1.00318 1.01210 0.18020 0.17883 0.16501 1.15964 0.83049 0.87236 0.72809 1.01483 0.90186 1.04282 0.30292 0.01182 0.28881 1.15917 0.83119 0.83012 0.75412 1.13736 0.97621 1.01270 0.43135 0.18662 0.28072 1.15923 0.83107 0.82749 0.73330 1.00631 1.11547 0.96432 0.23839 0.36290 0.13211 1.15916 0.83123 0.83099 0.74182 1.09502 0.99198 1.04403 0.39262 0.23550 0.25509 1.15912 0.83117 0.81789 0.76004 1.02905 1.10425 0.98557 0.26380 0.36427 0.19906 1.17458 0.81387 0.75246 0.47475 0.90652 0.78038 0.79436 0.04229 0.05058 0.00629 1.17436 0.81399 0.76002 0.36375 0.82808 0.82799 0.92503 0.00212 -0.03068 -0.07484 1.17421 0.81420 0.72774 0.69318 0.86764 0.93053 0.93123 0.13037 0.21592 0.24584 1.17425 0.81418 0.73043 0.67633 0.91241 0.91035 0.89682 0.20277 0.18774 0.17799 1.17447 0.81438 0.78142 0.20569 0.82569 0.86956 0.81445 0.17508 0.04069 0.12515 1.17430 0.81388 0.74863 0.51256 0.87898 0.84899 0.91795 0.13083 0.07962 0.19746 1.17434 0.81398 0.75151 0.53622 0.85421 0.87670 0.90468 0.07785 0.21008 0.17318 1.17445 0.81442 0.77949 0.26685 0.82134 0.83568 0.86420 0.18030 0.08600 0.22937 1.17432 0.81388 0.75339 0.33207 0.86161 0.87049 0.88385 -0.03938 -0.01295 -0.22814 1.17435 0.81375 0.74140 0.72296 0.92357 0.84320 0.83757 0.20999 0.12760 0.03028 1.17437 0.81396 0.75377 0.56474 0.87673 0.84795 0.89912 0.15085 0.10844 0.17966 1.17427 0.81420 0.72255 0.73437 0.80370 0.91351 0.93083 0.06160 0.17497 0.27266 1.17443 0.81400 0.77341 0.29328 0.82223 0.79193 0.95045 -0.00769 0.08801 -0.24304 1.17439 0.81387 0.76284 0.33864 0.87376 0.80814 0.90207 -0.04280 0.00109 -0.26035 1.17408 0.81385 0.73565 0.62773 0.88383 0.88881 0.94745 0.09470 0.17860 0.09846 1.17445 0.81436 0.79397 0.12775 0.83611 0.80776 0.86443 0.09587 0.12431 0.05675 1.17428 0.81401 0.74445 0.57078 0.88076 0.85385 0.92127 0.21921 0.24725 0.23457 1.17429 0.81405 0.74858 0.56732 0.90400 0.83269 0.91420 0.12272 0.14283 0.11623 1.17438 0.81395 0.75334 0.56964 0.85868 0.80968 0.94685 0.03044 0.11521 0.15215 1.17411 0.81430 0.71795 0.74735 0.91118 0.95762 0.89773 0.19385 0.24478 0.18748 0.50753 0.23940 0.51135 0.24751 0.51686 0.25736 0.50908 0.25196 0.52073 0.28297 0.51276 0.24791 0.51132 0.23786 0.51173 0.21149 0.51116 0.21455 0.50144 0.23427 0.50605 0.23603 0.48998 0.17831 0.49879 0.18419 0.49667 0.21145 0.49752 0.19403 0.49671 0.19198 0.51833 0.23464 0.49546 0.20042 0.49972 0.17910 0.50557 0.20996 0.49624 0.20774 0.50532 0.23459 0.51343 0.25866</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">Cl S F O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.014368 1.248003 -0.330699 -0.252289 -0.534077 -0.532374 -0.314563 -0.077784 -0.153642 -0.599551 -0.370594 -0.577442 -0.514223 0.203925 0.410196 -0.730847 -0.683277 0.173413 -0.303202 -0.372751 -0.052089 0.590867 -0.424654 -0.369596 -0.602662 0.542984 0.628346 -0.443160 0.304245 -0.660411 -0.336921 -0.224311 -0.846358 0.253065 0.241147 0.225777 0.238962 0.196297 0.239333 0.250821 0.276776 0.274290 0.264291 0.257922 0.331706 0.317015 0.291886 0.308451 0.311311 0.247037 0.304119 0.321182 0.284467 0.296018 0.260088 0.227906</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="x:d"
                            size="3">3.18939785e+00 -2.73644622e+00 1.14827282e+00</array>
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                     <property dictRef="cc:force">
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                  </atom>
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                        id="a2"
                        x3="-7.47119143"
                        y3="2.12503639"
                        z3="-0.71184036"/>
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                        x3="-8.89567348"
                        y3="0.91550392"
                        z3="-0.53394326"/>
                  <atom elementType="O"
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                        x3="-1.69602306"
                        y3="-1.68540452"
                        z3="-1.65823884"/>
                  <atom elementType="O"
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                        x3="-7.72739848"
                        y3="3.21315717"
                        z3="0.44561419"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.42431393"
                        y3="2.56463645"
                        z3="-2.25775597"/>
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                        id="a7"
                        x3="4.79262458"
                        y3="0.4193384"
                        z3="0.0554526"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.41314953"
                        y3="2.76322123"
                        z3="0.58039419"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.77228317"
                        y3="1.38539197"
                        z3="-0.92635818"/>
                  <atom elementType="N"
                        id="a10"
                        x3="6.14519505"
                        y3="-0.78311061"
                        z3="-1.49878478"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.86755492"
                        y3="-2.84783306"
                        z3="0.18728341"/>
                  <atom elementType="N"
                        id="a12"
                        x3="7.0912116"
                        y3="3.6916627"
                        z3="-0.77277434"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.84688997"
                        y3="-1.61270401"
                        z3="0.41128973"/>
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                        id="a14"
                        x3="4.80661446"
                        y3="1.53997912"
                        z3="1.13258144"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7169626"
                        y3="-0.51364931"
                        z3="-0.08718326"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3635937"
                        y3="1.8863901"
                        z3="1.54479248"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.64781312"
                        y3="1.05349952"
                        z3="2.34530041"/>
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                        id="a18"
                        x3="5.91358222"
                        y3="0.37381634"
                        z3="-0.78196186"/>
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                        x3="3.32653726"
                        y3="-1.34818347"
                        z3="0.99609289"/>
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                        id="a20"
                        x3="3.0056499"
                        y3="-0.60807684"
                        z3="-1.31512621"/>
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                        id="a21"
                        x3="6.37412278"
                        y3="2.60044384"
                        z3="-0.31905748"/>
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                        x3="1.51903412"
                        y3="-2.34662056"
                        z3="-0.3821519"/>
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                        id="a23"
                        x3="2.24204294"
                        y3="-2.22189204"
                        z3="0.8253964"/>
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                        x3="1.93634109"
                        y3="-1.51407651"
                        z3="-1.45360296"/>
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                        id="a25"
                        x3="0.33572473"
                        y3="-3.29502457"
                        z3="-0.53968092"/>
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                        y3="-0.75211609"
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                        x3="-5.97204825"
                        y3="0.36085611"
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                        x3="-1.79189547"
                        y3="-2.02016596"
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                        x3="-4.86270134"
                        y3="-0.49055902"
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                        x3="-4.08852361"
                        y3="-0.15038937"
                        z3="-1.17951008"/>
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                        id="a32"
                        x3="-5.18427095"
                        y3="0.70236274"
                        z3="-1.39049337"/>
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                        id="a33"
                        x3="-6.96739233"
                        y3="0.59557148"
                        z3="2.0711709"/>
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                        id="a34"
                        x3="3.41803369"
                        y3="2.76574457"
                        z3="2.20658215"/>
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                        id="a35"
                        x3="2.76752901"
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                        z3="0.65939619"/>
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                        x3="2.85961476"
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                        z3="2.08254415"/>
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                        z3="3.07437547"/>
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                        z3="2.8502186"/>
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                        x3="6.666862"
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                        z3="-1.51099402"/>
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                        z3="-1.97448411"/>
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                        id="a53"
                        x3="-5.34097561"
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                        id="a54"
                        x3="-7.00202772"
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                        z3="2.35949441"/>
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                        id="a55"
                        x3="-7.98800538"
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                        z3="1.74782177"/>
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                        id="a56"
                        x3="-6.7064681"
                        y3="-0.00242606"
                        z3="2.95882123"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a49" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.77550319999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23ClFN7O3S/c1-11-8-13(5-7-16(11)33(22,31)32)26-19(30)25-10-12-4-6-14(9-15(12)21)29-18(24)27-17(23)28-20(29,2)3/h4-9,25-26H,10,23-24H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,16,17,24,31,20,32,30,19,25,27,22,26,15,23,28,21,18,29,14,1,3,12,10,11,13,9,8,7,4,5,6,2/E:(2,3)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.2,30.1,31.1,32.1/rA:56ClSFO1O1O1NN2N2NNNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;;;;;;;;s7s8;s7;s14;s14;s7s9s10;s15;s15;s8s9s12;;s1s19s22;s20s22;s11s22;s13;;s2s27;s4s11s13;s26s27;s26;s28s31;s27;s16;s16;s16;s17;s17;s17;s19;s20;s24;s25;s25;s10;s10;s11;s12;s12;s30;s13;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276178</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23ClFN7O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="1.7496"
                        y3="-3.25824"
                        z3="2.26968"/>
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                        id="a2"
                        x3="-7.47119"
                        y3="2.12504"
                        z3="-0.71184"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-8.89567"
                        y3="0.9155"
                        z3="-0.53394"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.69602"
                        y3="-1.68541"
                        z3="-1.65824"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.7274"
                        y3="3.21316"
                        z3="0.44561"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.42431"
                        y3="2.56464"
                        z3="-2.25776"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.79263"
                        y3="0.41934"
                        z3="0.05545"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.41315"
                        y3="2.76322"
                        z3="0.58039"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.77228"
                        y3="1.38539"
                        z3="-0.92636"/>
                  <atom elementType="N"
                        id="a10"
                        x3="6.1452"
                        y3="-0.78311"
                        z3="-1.49879"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.86756"
                        y3="-2.84783"
                        z3="0.18728"/>
                  <atom elementType="N"
                        id="a12"
                        x3="7.09121"
                        y3="3.69166"
                        z3="-0.77277"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.84689"
                        y3="-1.6127"
                        z3="0.41129"/>
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                        id="a14"
                        x3="4.80661"
                        y3="1.53998"
                        z3="1.13258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.71696"
                        y3="-0.51365"
                        z3="-0.08718"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.36359"
                        y3="1.88639"
                        z3="1.54479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.64781"
                        y3="1.0535"
                        z3="2.3453"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.91358"
                        y3="0.37382"
                        z3="-0.78196"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.32654"
                        y3="-1.34818"
                        z3="0.99609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.00565"
                        y3="-0.60808"
                        z3="-1.31513"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.37412"
                        y3="2.60044"
                        z3="-0.31906"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.51903"
                        y3="-2.34662"
                        z3="-0.38215"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.24204"
                        y3="-2.22189"
                        z3="0.8254"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.93634"
                        y3="-1.51408"
                        z3="-1.4536"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.33573"
                        y3="-3.29502"
                        z3="-0.53968"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.91942"
                        y3="-0.75212"
                        z3="0.09949"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.97205"
                        y3="0.36086"
                        z3="0.95378"/>
                  <atom elementType="C"
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                        x3="-6.08035"
                        y3="0.94575"
                        z3="-0.33358"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.7919"
                        y3="-2.02017"
                        z3="-0.44046"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.8627"
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                        z3="1.13588"/>
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                        id="a31"
                        x3="-4.08852"
                        y3="-0.15039"
                        z3="-1.17951"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.18427"
                        y3="0.70236"
                        z3="-1.39049"/>
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                        id="a33"
                        x3="-6.96739"
                        y3="0.59557"
                        z3="2.07117"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.41803"
                        y3="2.76575"
                        z3="2.20658"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.76753"
                        y3="2.16467"
                        z3="0.6594"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.85962"
                        y3="1.06658"
                        z3="2.08254"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.73078"
                        y3="1.87788"
                        z3="3.07437"/>
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                        x3="5.18503"
                        y3="0.18535"
                        z3="2.85022"/>
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                        id="a39"
                        x3="6.66686"
                        y3="0.77809"
                        z3="2.02021"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.87086"
                        y3="-1.31424"
                        z3="1.94241"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.29011"
                        y3="0.04528"
                        z3="-2.14564"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.37944"
                        y3="-1.5624"
                        z3="-2.39555"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.06173"
                        y3="-3.36732"
                        z3="-1.60415"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.5968"
                        y3="-4.30305"
                        z3="-0.17234"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.93736"
                        y3="-0.77439"
                        z3="-2.13668"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.62892"
                        y3="-1.6409"
                        z3="-1.32438"/>
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                        id="a47"
                        x3="-0.88423"
                        y3="-3.00718"
                        z3="1.1967"/>
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                        y3="4.61099"
                        z3="-0.38931"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.77534"
                        y3="3.55757"
                        z3="-1.51099"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.73611"
                        y3="-0.96673"
                        z3="2.11664"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.84533"
                        y3="-1.98378"
                        z3="1.36411"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.3720"
                        y3="-0.35936"
                        z3="-1.97448"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.34098"
                        y3="1.1734"
                        z3="-2.3660"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.00203"
                        y3="1.6610"
                        z3="2.35949"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.98801"
                        y3="0.32245"
                        z3="1.74782"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.70647"
                        y3="-0.00243"
                        z3="2.95882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a49" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C20H23ClFN7O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.77550319999966</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/C20H23ClFN7O3S/c1-11-8-13(5-7-16(11)33(22,31)32)26-19(30)25-10-12-4-6-14(9-15(12)21)29-18(24)27-17(23)28-20(29,2)3/h4-9,25-26H,10,23-24H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,16,17,24,31,20,32,30,19,25,27,22,26,15,23,28,21,18,29,14,1,3,12,10,11,13,9,8,7,4,5,6,2/E:(2,3)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.2,30.1,31.1,32.1/rA:56ClSFO1O1O1NN2N2NNNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;;;;;;;;s7s8;s7;s14;s14;s7s9s10;s15;s15;s8s9s12;;s1s19s22;s20s22;s11s22;s13;;s2s27;s4s11s13;s26s27;s26;s28s31;s27;s16;s16;s16;s17;s17;s17;s19;s20;s24;s25;s25;s10;s10;s11;s12;s12;s30;s13;s31;s32;s33;s33;s33;/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-6539.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=000276178-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">000276178</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">35 32 19 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 0 1 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000293 0.000071 0.109058 0.022755</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">-3.619051e-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">3517.8315609981</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">908</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">129</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23ClFN7O3S</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="Cl"
                                 id="a1"
                                 x3="-2.238057"
                                 y3="3.531735"
                                 z3="1.600293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="7.277757"
                                 y3="-1.856446"
                                 z3="-0.218742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="8.646347"
                                 y3="-0.571647"
                                 z3="-0.214723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.384895"
                                 y3="1.479201"
                                 z3="-1.926175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.542611"
                                 y3="-2.722782"
                                 z3="1.111169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.295219"
                                 y3="-2.550383"
                                 z3="-1.669069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.062365"
                                 y3="-0.597245"
                                 z3="-0.031327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.603487"
                                 y3="-2.845517"
                                 z3="0.866929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.97102"
                                 y3="-1.801745"
                                 z3="-0.881313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-6.414847"
                                 y3="0.266144"
                                 z3="-1.796642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.455049"
                                 y3="2.895999"
                                 z3="-0.322548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-7.201256"
                                 y3="-4.061659"
                                 z3="-0.348428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.474891"
                                 y3="1.805718"
                                 z3="0.151811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.063635"
                                 y3="-1.52116"
                                 z3="1.218719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.021356"
                                 y3="0.345897"
                                 z3="-0.304535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.620903"
                                 y3="-1.728676"
                                 z3="1.716401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.9599"
                                 y3="-0.876622"
                                 z3="2.312449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.15851"
                                 y3="-0.74285"
                                 z3="-0.889898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.697679"
                                 y3="1.366694"
                                 z3="0.631185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.277758"
                                 y3="0.265105"
                                 z3="-1.514188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.542706"
                                 y3="-2.878867"
                                 z3="-0.068877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.891172"
                                 y3="2.200142"
                                 z3="-0.853874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.644616"
                                 y3="2.247152"
                                 z3="0.340522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.242132"
                                 y3="1.182081"
                                 z3="-1.778893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.742825"
                                 y3="3.160794"
                                 z3="-1.14189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.590131"
                                 y3="0.95397"
                                 z3="0.014237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.659262"
                                 y3="0.092832"
                                 z3="1.090774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.829773"
                                 y3="-0.693946"
                                 z3="-0.076713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.430474"
                                 y3="2.017128"
                                 z3="-0.780397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.511532"
                                 y3="0.912177"
                                 z3="1.101241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.821788"
                                 y3="0.154733"
                                 z3="-1.140776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.95686"
                                 y3="-0.671374"
                                 z3="-1.179788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.629141"
                                 y3="0.093371"
                                 z3="2.25426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.659783"
                                 y3="-2.486326"
                                 z3="2.515557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.98771"
                                 y3="-2.124333"
                                 z3="0.9045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.16679"
                                 y3="-0.808651"
                                 z3="2.119638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.031513"
                                 y3="-1.570142"
                                 z3="3.167986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.547886"
                                 y3="0.08367"
                                 z3="2.674236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.978962"
                                 y3="-0.705459"
                                 z3="1.922309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.268456"
                                 y3="1.467371"
                                 z3="1.556947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.510519"
                                 y3="-0.530182"
                                 z3="-2.228947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.659509"
                                 y3="1.096863"
                                 z3="-2.702491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.440023"
                                 y3="3.066001"
                                 z3="-2.19674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.055243"
                                 y3="4.203389"
                                 z3="-0.95585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.186445"
                                 y3="0.115257"
                                 z3="-2.441919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.939041"
                                 y3="1.163269"
                                 z3="-1.75757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.43487"
                                 y3="3.222728"
                                 z3="0.645668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.977102"
                                 y3="-4.893947"
                                 z3="0.189007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.867682"
                                 y3="-4.083859"
                                 z3="-1.114172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.33637"
                                 y3="1.539717"
                                 z3="1.984512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.429679"
                                 y3="2.33067"
                                 z3="1.028133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.121699"
                                 y3="0.195317"
                                 z3="-1.975813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.16173"
                                 y3="-1.291633"
                                 z3="-2.058058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.697972"
                                 y3="-0.906092"
                                 z3="2.71881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.647199"
                                 y3="0.353913"
                                 z3="1.912969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.317716"
                                 y3="0.819284"
                                 z3="3.022159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a49" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a51" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H23ClFN7O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.77550319999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23ClFN7O3S/c1-11-8-13(5-7-16(11)33(22,31)32)26-19(30)25-10-12-4-6-14(9-15(12)21)29-18(24)27-17(23)28-20(29,2)3/h4-9,25-26H,10,23-24H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,16,17,24,31,20,32,30,19,25,27,22,26,15,23,28,21,18,29,14,1,3,12,10,11,13,9,8,7,4,5,6,2/E:(2,3)(31,32)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.2,30.1,31.1,32.1/rA:56ClSFO1O1O1NN2N2NNNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;;;;;;;;s7s8;s7;s14;s14;s7s9s10;s15;s15;s8s9s12;;s1s19s22;s20s22;s11s22;s13;;s2s27;s4s11s13;s26s27;s26;s28s31;s27;s16;s16;s16;s17;s17;s17;s19;s20;s24;s25;s25;s10;s10;s11;s12;s12;s30;s13;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1834489 0.0360236 0.0330080</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= 31878 NPrTT= 161221 LenC2= 21581 LenP2D= 63364.</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= 392 RedAO= T EigKep= 4.56D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 334 334 335 336 336 MxSgAt= 56 MxSgA2= 56.</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">-2339.67054104730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.98472744828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.685813599025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.04248605762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.942241390660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2338.75111056569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.708624508075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.56618527665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.815074710957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.60184517640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035659899753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.67392978496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072084608557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.68610792855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012178143596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70661474758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020506819023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70765023738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001035489802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70790468626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254448883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70799692225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092235984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70801007136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013149119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70803640956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026338192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70804126904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004859480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70801779703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023472003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70804804288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030245844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70805130586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003262980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70805153835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70805160189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70805160521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70805160544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70805160547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.70805160541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-2340.70805161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.331392609977e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.253495422180e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.345021999222e+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=      485002 IEndB=      485002 NGot=   939524096 MDV=   939209791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939209791 LenY=   939055686</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</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= 939523140 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= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 8.97D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 4.49D+02 5.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 1.66D+00 3.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 2.50D-03 8.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 5.74D-07 7.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 5.88D-11 1.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 1.21D-14 1.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 831 with 171 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 349.18 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">440.527 5.107 327.747 22.864 17.733 279.270</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">684.005 10.810 656.152 52.205 64.900 645.371</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">PT12134.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T13:58:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="129">-100.73191 -88.32940 -24.24534 -18.80075 -18.79943 -18.75997 -14.07399 -14.05438 -14.04288 -14.02896 -13.99910 -13.97765 -13.95668 -10.05982 -10.02063 -9.99508 -9.99346 -9.98496 -9.98163 -9.97937 -9.97643 -9.96725 -9.96660 -9.95130 -9.94885 -9.94308 -9.94265 -9.93831 -9.93413 -9.93157 -9.90974 -9.88708 -9.88396 -9.21088 -7.92001 -7.03623 -7.02314 -7.02283 -5.93989 -5.93834 -5.93719 -1.04597 -0.99134 -0.98631 -0.93712 -0.91728 -0.89987 -0.87437 -0.87123 -0.85049 -0.83010 -0.82075 -0.79819 -0.78462 -0.77521 -0.74231 -0.73470 -0.72143 -0.69922 -0.68953 -0.67414 -0.65563 -0.63851 -0.62525 -0.60574 -0.59498 -0.58566 -0.58361 -0.56406 -0.56199 -0.55817 -0.54025 -0.52108 -0.50789 -0.50149 -0.49662 -0.49104 -0.47326 -0.46491 -0.46140 -0.46011 -0.45106 -0.44582 -0.43970 -0.42621 -0.42583 -0.42131 -0.41637 -0.41375 -0.40872 -0.40435 -0.40232 -0.39703 -0.39505 -0.39029 -0.38552 -0.37527 -0.37177 -0.36990 -0.35993 -0.35789 -0.35212 -0.34530 -0.34356 -0.34129 -0.33326 -0.32601 -0.31809 -0.31695 -0.31566 -0.31314 -0.31077 -0.30749 -0.30086 -0.29575 -0.27766 -0.27124 -0.26806 -0.26485 -0.25550 -0.25455 -0.25047 -0.24682 -0.24084 -0.22673 -0.22246 -0.20529 -0.18498 -0.17553</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="263">-0.14438 -0.09583 -0.07899 -0.07072 -0.07051 -0.05728 -0.04760 -0.02785 -0.01542 -0.00330 0.00732 0.01301 0.04735 0.04893 0.05359 0.06649 0.07231 0.07262 0.07610 0.07937 0.08367 0.08993 0.09384 0.09957 0.10450 0.10861 0.11432 0.11828 0.12288 0.12428 0.12757 0.13049 0.13859 0.14003 0.14450 0.15064 0.15780 0.16023 0.16299 0.16459 0.16675 0.16941 0.17235 0.17323 0.17879 0.18394 0.19618 0.20242 0.20818 0.21334 0.21550 0.22053 0.22523 0.23222 0.23750 0.23955 0.24510 0.24798 0.25217 0.25646 0.26240 0.26664 0.26903 0.27330 0.27396 0.28053 0.28891 0.29361 0.29896 0.30037 0.30754 0.30918 0.31691 0.31777 0.32469 0.32773 0.33204 0.33381 0.34083 0.34260 0.34637 0.34823 0.35433 0.35800 0.35840 0.35910 0.36060 0.36588 0.36684 0.37450 0.37887 0.38283 0.38413 0.39146 0.39456 0.39771 0.40786 0.41066 0.41616 0.42300 0.42581 0.42771 0.43266 0.44013 0.44257 0.45315 0.46193 0.46486 0.47406 0.47901 0.48176 0.48888 0.49227 0.49479 0.49786 0.51203 0.51514 0.52213 0.53008 0.53886 0.54828 0.55225 0.55901 0.56815 0.57765 0.58406 0.58966 0.59183 0.59539 0.60413 0.60868 0.61261 0.61598 0.61990 0.62310 0.65461 0.65696 0.66100 0.67044 0.67286 0.68615 0.69015 0.69839 0.71777 0.71794 0.72917 0.73704 0.74241 0.74390 0.75338 0.76705 0.77174 0.77782 0.78299 0.79792 0.80636 0.81382 0.81862 0.82625 0.83685 0.84817 0.85283 0.86379 0.86736 0.87249 0.89512 0.90109 0.91257 0.92165 0.92667 0.93262 0.93687 0.94382 0.94743 0.95525 0.95793 0.96521 0.97080 0.97850 0.98616 1.00271 1.01112 1.02041 1.02670 1.03791 1.05398 1.06437 1.08122 1.08443 1.08916 1.10147 1.11710 1.12544 1.12777 1.13377 1.13669 1.14070 1.15688 1.16979 1.17481 1.20802 1.22322 1.23791 1.25337 1.28408 1.29806 1.29863 1.31614 1.33618 1.35355 1.36267 1.38506 1.40352 1.41965 1.44946 1.45705 1.49299 1.50394 1.52171 1.55511 1.70230 1.76247 4.99437 5.04597 5.09175 5.86155 5.88796 5.91985 7.29957 8.82930 22.25327 22.29760 22.37163 22.41391 22.46547 22.51403 22.52232 22.54209 22.54991 22.56516 22.58556 22.61643 22.62370 22.63622 22.63957 22.65779 22.68229 22.68923 22.75652 22.76390 31.44371 31.45329 31.47623 31.49082 31.55849 31.56651 31.58830 41.39927 41.42147 41.53545 52.86381 191.52955 217.73732</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">Cl S F O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.077409 1.067468 -0.352832 -0.289764 -0.480751 -0.485678 -0.313024 -0.084960 -0.163234 -0.624863 -0.387453 -0.611685 -0.497316 0.189490 0.372733 -0.724970 -0.674903 0.211529 -0.348775 -0.371482 -0.016861 0.590205 -0.299212 -0.384585 -0.580508 0.535866 0.593158 -0.331533 0.308141 -0.644633 -0.346730 -0.226405 -0.803068 0.247200 0.238667 0.217828 0.238199 0.195380 0.238224 0.276189 0.268307 0.261096 0.263891 0.261525 0.338825 0.337924 0.301954 0.320080 0.323636 0.235348 0.302116 0.325184 0.291898 0.275045 0.275004 0.220525</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl S F O O O N N N N N N N 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="33">-0.077409 1.067468 -0.352832 -0.289764 -0.480751 -0.485678 -0.313024 -0.084960 -0.163234 0.051885 -0.085499 0.032031 -0.195200 0.189490 0.372733 -0.021275 -0.003100 0.211529 -0.072586 -0.103175 -0.016861 0.590205 -0.299212 -0.123489 -0.055093 0.535866 0.593158 -0.331533 0.308141 -0.409284 -0.021546 0.065493 -0.032494</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">-3.33035977e+00 2.74454488e+00 5.97002064e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.40526883e+02 5.10712269e+00 3.27747172e+02 2.28642227e+01 1.77326691e+01 2.79270164e+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">-7.1296 -4.3898 -1.0884 -0.0004 -0.0001 0.0021 5.4312 11.0943 14.5708</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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      </module>
   </module>
</module>
