<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281406</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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)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="7.01005"
                        y3="3.82633"
                        z3="2.47246"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.32335"
                        y3="-1.01738"
                        z3="-0.36903"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.95537"
                        y3="-2.06189"
                        z3="0.41583"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.91401"
                        y3="-0.60126"
                        z3="-1.61058"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.74505"
                        y3="-1.32134"
                        z3="-1.34502"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.30331"
                        y3="-4.0294"
                        z3="0.85099"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.39978"
                        y3="0.29426"
                        z3="0.78508"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.54365"
                        y3="-0.54872"
                        z3="0.47246"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.33557"
                        y3="-1.88281"
                        z3="-0.60668"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.37964"
                        y3="-2.45925"
                        z3="-1.1515"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.03868"
                        y3="1.68619"
                        z3="-0.53056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.65653"
                        y3="-1.38463"
                        z3="-0.56543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03153"
                        y3="-2.26565"
                        z3="0.32759"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93417"
                        y3="-0.82043"
                        z3="-1.62315"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.67841"
                        y3="-2.43438"
                        z3="-0.91626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.96796"
                        y3="-2.00707"
                        z3="-0.8901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.68246"
                        y3="-2.5811"
                        z3="0.17728"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.58104"
                        y3="-1.12575"
                        z3="-1.79336"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.75524"
                        y3="-1.36425"
                        z3="-0.63858"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.84378"
                        y3="1.56194"
                        z3="0.57859"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.99987"
                        y3="-3.70007"
                        z3="-0.07151"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.41253"
                        y3="0.5050"
                        z3="0.91039"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.08111"
                        y3="2.63779"
                        z3="1.47348"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.62917"
                        y3="0.79776"
                        z3="0.26902"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.99966"
                        y3="1.24662"
                        z3="2.03927"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.21743"
                        y3="-4.42854"
                        z3="-0.5258"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.43334"
                        y3="1.82898"
                        z3="0.75573"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.80681"
                        y3="2.2749"
                        z3="2.5219"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.48003"
                        y3="3.86159"
                        z3="1.19947"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.01422"
                        y3="2.55357"
                        z3="1.87382"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.47278"
                        y3="2.89849"
                        z3="-0.7661"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.66467"
                        y3="4.00681"
                        z3="0.0683"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60545"
                        y3="-2.71785"
                        z3="1.14666"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.42906"
                        y3="-0.13076"
                        z3="-2.3221"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.78286"
                        y3="-2.71584"
                        z3="-2.00705"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.99815"
                        y3="0.18378"
                        z3="1.6153"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.18929"
                        y3="-3.26603"
                        z3="0.86828"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.0169"
                        y3="-0.6883"
                        z3="-2.61557"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.65746"
                        y3="-0.64282"
                        z3="0.98842"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.71895"
                        y3="2.50969"
                        z3="2.34153"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.94979"
                        y3="0.22478"
                        z3="-0.60953"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.05806"
                        y3="1.02427"
                        z3="2.53927"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.98014"
                        y3="-5.13566"
                        z3="-1.33718"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.01175"
                        y3="-3.76411"
                        z3="-0.90929"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.65421"
                        y3="-5.02826"
                        z3="0.28983"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.37961"
                        y3="2.06474"
                        z3="0.26537"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.50058"
                        y3="2.85475"
                        z3="3.39384"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.64458"
                        y3="4.71086"
                        z3="1.8647"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.84529"
                        y3="2.95966"
                        z3="-1.66389"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.19482"
                        y3="4.95834"
                        z3="-0.15898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <formula concise="C21H18ClN5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">453.77379999999965</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/C21H18ClN5O4S/c1-14(28)20(21(29)24-16-7-5-15(22)6-8-16)26-25-17-9-11-18(12-10-17)32(30,31)27-19-4-2-3-13-23-19/h2-13,20,24,27H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,32,23,27,28,24,25,17,18,13,14,31,21,30,22,16,12,20,15,19,1,11,8,10,9,7,6,5,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,25.2,26.2,28.1,29.1,30.1,31.1/rA:50ClSO1O1O1O1NNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s9;;s2;s12;s12;s9;s10;s13s16;s14s16;s5s8s15;s7s11;s6s15;s8;s20;s22;s22;s21;s24;s25;s23;s1s27s28;s11;s29s31;s13;s14;s15;s7;s17;s18;s8;s23;s24;s25;s26;s26;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17494.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=000281406.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281406</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 32 16 16 16 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 2 5 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 20 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">30 3 4 7 12 19 21 20 36 19 22 39 10 15 16 20 31 13 14 17 33 18 34 19 21 35 17 18 37 38 23 26 24 25 29 40 27 41 28 42 43 44 45 30 46 30 47 32 48 32 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7234 1.4514 1.4365 1.7488 1.7181 1.2168 1.2019 1.3996 1.0293 1.3944 1.4342 1.0298 1.2421 1.4843 1.4453 1.3762 1.3584 1.4015 1.3996 1.3936 1.0976 1.3976 1.0996 1.5433 1.5553 1.1314 1.4069 1.403 1.0908 1.0889 1.4194 1.4898 1.4062 1.4124 1.3907 1.0848 1.3954 1.0968 1.3935 1.0891 1.1021 1.1043 1.1026 1.3967 1.0915 1.3984 1.091 1.4019 1.0913 1.4005 1.0971 1.0853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 3 4 4 7 2 2 20 19 19 22 10 9 20 2 2 13 12 12 17 12 12 18 9 9 9 19 19 21 10 10 17 13 13 16 14 14 16 5 5 8 7 7 11 6 6 15 8 8 24 20 20 29 22 22 27 22 22 28 21 21 21 43 43 44 24 24 30 25 25 30 23 23 32 1 1 27 11 11 32 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 2 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 7 12 7 12 12 20 36 36 22 39 39 15 16 31 13 14 14 17 33 33 18 34 34 19 21 35 21 35 35 17 18 18 16 37 37 16 38 38 8 15 15 11 23 23 15 26 26 24 25 25 29 40 40 27 41 41 28 42 42 43 44 45 44 45 45 30 46 46 30 47 47 32 48 48 27 28 28 32 49 49 31 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">119.7889 99.4309 109.2968 109.5823 111.2255 106.1512 124.3757 118.5033 116.5613 125.5255 118.449 115.817 115.6133 119.5415 117.6476 119.6152 120.0624 120.3163 120.3485 120.085 119.565 120.244 120.0612 119.6943 109.6355 112.0925 112.1518 108.8048 106.3529 107.5856 118.8885 119.1781 121.5212 118.7581 120.7628 120.4774 118.8098 120.3859 120.8039 124.4309 119.1806 116.2975 115.6652 121.8093 122.5164 121.3369 125.0079 113.6546 122.5373 116.9187 120.5419 118.0672 120.8861 121.0452 119.5652 120.6321 119.8026 119.6678 120.8297 119.5025 111.2389 113.55 111.3551 106.5735 106.3144 107.4099 119.3202 120.1683 120.5116 119.1218 120.4252 120.453 120.0995 119.9707 119.9298 119.1971 119.0198 121.7831 123.0829 115.4633 121.4538 118.5824 120.7695 120.6477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">3 3 4 4 12 12 3 3 4 4 7 7 2 2 36 36 22 22 39 39 19 19 39 39 15 10 10 10 9 9 31 31 20 20 2 2 14 14 2 2 13 13 12 12 33 33 12 12 34 34 9 9 21 21 35 35 9 9 19 19 35 35 10 10 18 18 10 10 17 17 7 7 11 11 6 6 6 15 15 15 8 8 25 25 8 8 24 24 20 20 40 40 22 22 41 41 22 22 42 42 24 24 46 46 25 25 47 47 23 23 48 48 11 11 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">7 7 7 7 7 7 12 12 12 12 12 12 20 20 20 20 19 19 19 19 22 22 22 22 10 15 15 15 16 16 20 20 31 31 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 26 26 26 26 26 26 24 24 24 24 25 25 25 25 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">20 36 20 36 20 36 13 14 13 14 13 14 11 23 11 23 5 15 5 15 24 25 24 25 16 19 21 35 17 18 7 23 32 49 17 33 17 33 18 34 18 34 16 37 16 37 16 38 16 38 5 8 5 8 5 8 6 26 6 26 6 26 13 37 13 37 14 38 14 38 29 40 29 40 43 44 45 43 44 45 27 41 27 41 28 42 28 42 32 48 32 48 30 46 30 46 30 47 30 47 1 28 1 28 1 27 1 27 31 50 31 50 29 50 29 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">175.909 -12.9829 -57.6768 113.4313 62.5271 -126.3649 -20.9905 158.1164 -155.4714 23.6355 85.3978 -95.4953 -9.2282 171.8468 179.5067 0.5818 3.5732 -179.9355 178.0916 -5.417 -2.4539 178.0723 -177.1003 3.426 178.9033 158.9078 -80.1492 41.0025 -90.6934 96.5601 -179.6988 -0.7822 0.5252 -179.4913 179.5761 0.0386 0.4716 -179.066 -179.4384 0.8178 -0.3379 179.9183 -0.4635 -179.9922 179.0764 -0.4523 0.2033 179.9868 179.948 -0.2685 -145.7904 37.524 91.2988 -85.3867 -24.33 158.9844 -10.508 169.2192 110.9136 -69.3592 -134.2558 45.4714 -172.2346 7.2955 0.3351 179.8652 172.3435 -7.4391 -0.2052 -179.9878 179.443 -0.9998 0.5921 -179.8507 94.2552 -145.5308 -24.1405 -85.4604 34.7536 156.144 -179.372 0.7295 0.0832 -179.8153 179.36 -0.5503 -0.1249 179.9648 -0.1247 179.7592 -179.6811 0.2028 -0.0041 -179.99 179.8953 -0.0906 0.086 -179.9156 179.9976 -0.0041 179.9877 -0.0341 -0.0265 179.9517 179.9708 -0.0074 -0.0276 179.9943 -0.1165 179.6499 179.9996 -0.234 -0.087 -179.8537 179.9305 0.1638</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 142502 LenC2= 20037 LenP2D= 58842.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 372 RedAO= T EigKep= 5.93D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 262</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00141 0.00162 0.00414 0.00603 0.00632 0.00921 0.01220 0.01331 0.01542 0.01560 0.01751 0.01797 0.01839 0.01901 0.01920 0.01982 0.02029 0.02045 0.02050 0.02068 0.02075 0.02081 0.02086 0.02107 0.02112 0.02112 0.02116 0.02122 0.02130 0.02134 0.02141 0.02144 0.02148 0.02152 0.02157 0.02230 0.02411 0.02703 0.02760 0.03673 0.05715 0.06767 0.06899 0.07394 0.07529 0.07677 0.09646 0.11296 0.12991 0.13945 0.15128 0.15676 0.15941 0.15984 0.15993 0.15998 0.15998 0.16000 0.16000 0.16002 0.16004 0.16005 0.16013 0.16184 0.16250 0.16312 0.17676 0.18657 0.20465 0.20800 0.21973 0.21998 0.22100 0.22201 0.22329 0.22575 0.22908 0.23008 0.23474 0.23851 0.24161 0.24400 0.24819 0.24886 0.25001 0.25118 0.25280 0.25430 0.26351 0.27224 0.27683 0.27832 0.29075 0.29880 0.30694 0.31087 0.32877 0.32939 0.33227 0.33419 0.33476 0.33623 0.33945 0.33961 0.34024 0.34535 0.34648 0.34670 0.34708 0.34763 0.34895 0.34947 0.35246 0.35386 0.35907 0.38686 0.40299 0.40970 0.41258 0.41579 0.41915 0.42782 0.42831 0.43476 0.44066 0.44410 0.44609 0.45124 0.45148 0.45559 0.45772 0.45897 0.46149 0.46261 0.46485 0.47767 0.48881 0.50890 0.52119 0.55247 0.83864 0.95328 0.98509 1.02283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20159737D-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">0.00220522 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000044 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000036 0.000005 0.008507 0.002205</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">-2.012680e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 2 5 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 20 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">30 3 4 7 12 19 21 20 36 19 22 39 10 15 16 20 31 13 14 17 33 18 34 19 21 35 17 18 37 38 23 26 24 25 29 40 27 41 28 42 43 44 45 30 46 30 47 32 48 32 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8233 1.6288 1.6185 1.8642 1.8875 1.2667 1.2513 1.4021 1.0289 1.3792 1.4205 1.0333 1.2953 1.4787 1.4394 1.3661 1.3626 1.4066 1.4026 1.4074 1.0946 1.4095 1.0927 1.5565 1.5754 1.1075 1.4226 1.419 1.0939 1.094 1.4256 1.5139 1.4209 1.4209 1.4074 1.0947 1.411 1.0915 1.4087 1.0966 1.1078 1.105 1.1008 1.4075 1.0938 1.4088 1.0935 1.4166 1.095 1.4114 1.0958 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 3 4 4 7 2 2 20 19 19 22 10 9 20 2 2 13 12 12 17 12 12 18 9 9 9 19 19 21 10 10 17 13 13 16 14 14 16 5 5 8 7 7 11 6 6 15 8 8 24 20 20 29 22 22 27 22 22 28 21 21 21 43 43 44 24 24 30 25 25 30 23 23 32 1 1 27 11 11 32 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 2 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 7 12 7 12 12 20 36 36 22 39 39 15 16 31 13 14 14 17 33 33 18 34 34 19 21 35 21 35 35 17 18 18 16 37 37 16 38 38 8 15 15 11 23 23 15 26 26 24 25 25 29 40 40 27 41 41 28 42 42 43 44 45 44 45 45 30 46 46 30 47 47 32 48 48 27 28 28 32 49 49 31 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">121.2265 99.9715 107.8727 112.7343 109.4928 103.9573 122.216 108.0028 119.8142 128.5898 113.0021 118.3719 112.9389 114.9112 117.7921 116.7439 118.529 124.6129 117.6747 120.1801 122.1229 117.1376 120.3056 122.5553 109.7627 110.3228 112.4298 108.329 108.1429 107.734 123.7311 115.163 121.0367 119.4443 121.1913 119.341 120.042 121.2405 118.7154 126.5096 120.7375 112.736 116.6471 120.4125 122.8789 121.2564 124.3838 114.3571 122.9199 117.3898 119.6903 118.1226 120.7941 121.0827 119.7101 119.728 120.5619 120.5952 120.107 119.2977 109.2006 110.6442 110.0814 106.939 108.8603 111.0321 119.6584 120.0122 120.3294 118.855 120.5483 120.5968 119.6157 119.7932 120.5853 119.4033 119.1057 121.491 123.5443 115.6306 120.8251 118.0243 121.5339 120.4392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">3 3 4 4 12 12 3 3 4 4 7 7 2 2 36 36 22 22 39 39 19 19 39 39 15 10 10 10 9 9 31 31 20 20 2 2 14 14 2 2 13 13 12 12 33 33 12 12 34 34 9 9 21 21 35 35 9 9 19 19 35 35 10 10 18 18 10 10 17 17 7 7 11 11 6 6 6 15 15 15 8 8 25 25 8 8 24 24 20 20 40 40 22 22 41 41 22 22 42 42 24 24 46 46 25 25 47 47 23 23 48 48 11 11 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">7 7 7 7 7 7 12 12 12 12 12 12 20 20 20 20 19 19 19 19 22 22 22 22 10 15 15 15 16 16 20 20 31 31 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 26 26 26 26 26 26 24 24 24 24 25 25 25 25 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">20 36 20 36 20 36 13 14 13 14 13 14 11 23 11 23 5 15 5 15 24 25 24 25 16 19 21 35 17 18 7 23 32 49 17 33 17 33 18 34 18 34 16 37 16 37 16 38 16 38 5 8 5 8 5 8 6 26 6 26 6 26 13 37 13 37 14 38 14 38 29 40 29 40 43 44 45 43 44 45 27 41 27 41 28 42 28 42 32 48 32 48 30 46 30 46 30 47 30 47 1 28 1 28 1 27 1 27 31 50 31 50 29 50 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-166.2775 -20.9226 -36.1581 109.1969 82.328 -132.3171 -13.8652 162.4307 -147.6518 28.644 91.6574 -92.0467 -30.3809 152.3909 -171.8354 10.9364 0.7757 179.279 178.5249 -2.9718 -0.2353 179.7191 -177.8806 2.0738 176.9312 141.3659 -99.3327 20.9509 -20.9138 162.0911 -176.9156 0.238 1.0066 -179.0658 177.6609 -0.6575 1.6155 -176.7028 -176.6222 3.8031 -0.642 179.7833 -0.4736 -178.7047 177.8099 -0.4211 -1.4539 179.0901 178.1105 -1.3455 -164.3869 17.0127 75.0961 -103.5043 -41.4052 139.9944 -13.9577 165.4654 106.2102 -74.3667 -137.0246 42.3985 -178.3835 -0.1194 -1.5578 176.7063 179.6489 -0.8815 2.5654 -177.965 175.6419 -4.0908 -1.4081 178.8592 105.1739 -137.3816 -14.2833 -74.2285 43.2161 166.3143 179.8742 -0.051 -0.0792 179.9956 -179.9125 0.1666 0.0435 -179.8775 1.3552 -179.519 -178.9129 0.2129 0.0311 -179.9623 179.9555 -0.0378 0.0403 -179.9191 179.9618 0.0025 -179.937 0.0548 0.0563 -179.9519 179.9016 -0.0902 -0.1391 179.8691 -0.2275 179.1857 -179.3462 0.067 -1.0143 179.5658 179.0617</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.010053"
                                 y3="3.826326"
                                 z3="2.472464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.323347"
                                 y3="-1.017378"
                                 z3="-0.369031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.955374"
                                 y3="-2.061892"
                                 z3="0.41583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.914005"
                                 y3="-0.601262"
                                 z3="-1.610582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.74505"
                                 y3="-1.321345"
                                 z3="-1.345022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.303307"
                                 y3="-4.029401"
                                 z3="0.850988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.399783"
                                 y3="0.294255"
                                 z3="0.785081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.543653"
                                 y3="-0.548717"
                                 z3="0.47246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.335572"
                                 y3="-1.882814"
                                 z3="-0.606677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.379641"
                                 y3="-2.459247"
                                 z3="-1.151501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.038679"
                                 y3="1.686194"
                                 z3="-0.530564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.65653"
                                 y3="-1.38463"
                                 z3="-0.565429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.031529"
                                 y3="-2.265654"
                                 z3="0.327593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.934171"
                                 y3="-0.820431"
                                 z3="-1.623154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.678405"
                                 y3="-2.43438"
                                 z3="-0.91626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.967957"
                                 y3="-2.007073"
                                 z3="-0.890101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.682462"
                                 y3="-2.581103"
                                 z3="0.17728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.581036"
                                 y3="-1.125749"
                                 z3="-1.793362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.75524"
                                 y3="-1.364249"
                                 z3="-0.638582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.843776"
                                 y3="1.561938"
                                 z3="0.578585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.999865"
                                 y3="-3.700071"
                                 z3="-0.071512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.412534"
                                 y3="0.5050"
                                 z3="0.910391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.081113"
                                 y3="2.637786"
                                 z3="1.473484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.629167"
                                 y3="0.797756"
                                 z3="0.269019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.999657"
                                 y3="1.246623"
                                 z3="2.039273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.217429"
                                 y3="-4.42854"
                                 z3="-0.525799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.433339"
                                 y3="1.828984"
                                 z3="0.755732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.806812"
                                 y3="2.274898"
                                 z3="2.521902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.480027"
                                 y3="3.861588"
                                 z3="1.199473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.014224"
                                 y3="2.553568"
                                 z3="1.873823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.472776"
                                 y3="2.898487"
                                 z3="-0.766098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.664669"
                                 y3="4.006813"
                                 z3="0.068301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.605445"
                                 y3="-2.717853"
                                 z3="1.146657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.429058"
                                 y3="-0.130763"
                                 z3="-2.322099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.782863"
                                 y3="-2.715842"
                                 z3="-2.007053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.998146"
                                 y3="0.183781"
                                 z3="1.615302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.189292"
                                 y3="-3.26603"
                                 z3="0.868277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.0169"
                                 y3="-0.688298"
                                 z3="-2.615566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.657461"
                                 y3="-0.642824"
                                 z3="0.988423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.718951"
                                 y3="2.50969"
                                 z3="2.341529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.949792"
                                 y3="0.224775"
                                 z3="-0.609533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.058058"
                                 y3="1.024268"
                                 z3="2.539267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.980142"
                                 y3="-5.135664"
                                 z3="-1.337181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.011752"
                                 y3="-3.764107"
                                 z3="-0.909287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.654211"
                                 y3="-5.028256"
                                 z3="0.289827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.379608"
                                 y3="2.064739"
                                 z3="0.265368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.50058"
                                 y3="2.854747"
                                 z3="3.393839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.644581"
                                 y3="4.710856"
                                 z3="1.864701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.845287"
                                 y3="2.959664"
                                 z3="-1.663893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.194824"
                                 y3="4.958339"
                                 z3="-0.158981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H18ClN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">453.77379999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18ClN5O4S/c1-14(28)20(21(29)24-16-7-5-15(22)6-8-16)26-25-17-9-11-18(12-10-17)32(30,31)27-19-4-2-3-13-23-19/h2-13,20,24,27H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,32,23,27,28,24,25,17,18,13,14,31,21,30,22,16,12,20,15,19,1,11,8,10,9,7,6,5,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,25.2,26.2,28.1,29.1,30.1,31.1/rA:50ClSO1O1O1O1NNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s9;;s2;s12;s12;s9;s10;s13s16;s14s16;s5s8s15;s7s11;s6s15;s8;s20;s22;s22;s21;s24;s25;s23;s1s27s28;s11;s29s31;s13;s14;s15;s7;s17;s18;s8;s23;s24;s25;s26;s26;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="372">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   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1149 2.1060 2.2173</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3651</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-238.9540 -191.9387 -193.5710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-33.9525 -25.1903 6.3018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.7994 16.2158 14.5836 -33.9525 -25.1903 6.3018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.2200 72.0607 -95.4871 -16.8554 60.1972 64.3820 -54.6725 36.5383 -55.3644 -23.7953</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25829.7473 -6888.9656 -1995.4548 -1529.4003 -2424.6749 -1005.3388 -826.9258 -1315.1817 -949.9702 -5244.7421 -4448.9151 -1513.7235 -295.8741 -646.2331 -192.9679</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="7.092398"
                                 y3="2.839245"
                                 z3="3.972207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.846338"
                                 y3="-0.769305"
                                 z3="0.949187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.900358"
                                 y3="-1.420073"
                                 z3="2.441398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.960608"
                                 y3="-1.134678"
                                 z3="-0.1664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.197373"
                                 y3="-1.395619"
                                 z3="-1.346448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.67099"
                                 y3="-4.477456"
                                 z3="-0.073603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.832828"
                                 y3="1.042546"
                                 z3="1.387492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.791302"
                                 y3="-0.831043"
                                 z3="0.467332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.665544"
                                 y3="-1.945544"
                                 z3="-0.588091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.644445"
                                 y3="-1.951279"
                                 z3="-1.38512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-4.693149"
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                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H18ClN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">453.77379999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18ClN5O4S/c1-14(28)20(21(29)24-16-7-5-15(22)6-8-16)26-25-17-9-11-18(12-10-17)32(30,31)27-19-4-2-3-13-23-19/h2-13,20,24,27H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,32,23,27,28,24,25,17,18,13,14,31,21,30,22,16,12,20,15,19,1,11,8,10,9,7,6,5,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,25.2,26.2,28.1,29.1,30.1,31.1/rA:50ClSO1O1O1O1NNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s9;;s2;s12;s12;s9;s10;s13s16;s14s16;s5s8s15;s7s11;s6s15;s8;s20;s22;s22;s21;s24;s25;s23;s1s27s28;s11;s29s31;s13;s14;s15;s7;s17;s18;s8;s23;s24;s25;s26;s26;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.153951 8.880227 9.172448 9.643884 3.141759 1.251322 9.743377 3.380114 2.507344 3.252979 9.734784 7.061379 6.253380 6.835030 1.575428 4.457183 4.875042 5.588804 2.539069 10.297496 0.000000 4.635042 9.493657 9.691493 10.727587 3.020345 5.076945 9.497903 1.420547 3.991928 5.156018 9.695961 7.876051 6.914186 7.974778 3.834063 5.844410 5.789183 7.021474 2.522769 9.923080 4.661040 0.000000 13.108619 4.141881 5.037364 4.554274 11.995324 11.405581 2.454016 10.288231 9.091263 8.471018 2.452196 5.075347 5.941743 5.405105 10.446425 7.218191 6.973255 6.535024 10.932727 1.425638 11.539763 10.754071 0.000000 4.114260 10.846967 11.095593 12.042536 2.944391 5.921523 10.806665 2.496206 5.080390 6.213699 10.867821 9.201829 8.291624 9.200792 4.582187 7.056039 7.132893 8.173019 3.055223 11.149468 5.325683 1.420948 11.933159 0.000000 4.104219 9.114487 9.161188 10.479551 4.416565 5.789088 8.956536 2.427743 4.594822 5.702890 9.421014 7.676319 6.639722 7.992580 4.827588 6.071630 5.723583 7.249378 3.753010 9.456836 5.622538 1.420871 10.184995 2.457239 0.000000 9.734551 10.268817 10.619820 10.931983 3.201276 2.448942 11.154153 4.328691 3.858716 4.460955 10.988686 8.435247 7.710248 8.077185 2.596370 5.774809 6.334758 6.765049 3.196719 11.639351 1.513897 5.452571 12.882638 5.769607 6.602536 0.000000 2.797398 11.735124 11.911553 13.009039 4.303530 7.202885 11.531884 3.769857 6.375896 7.504755 11.686267 10.190478 9.254653 10.277749 5.976857 8.236318 8.197370 9.339227 4.461993 11.863198 6.686017 2.448955 12.524166 1.411002 2.824046 7.109593 0.000000 2.794299 10.156414 10.135241 11.577995 5.421271 7.095730 9.820931 3.729815 5.998354 7.089207 10.355874 8.838600 7.810778 9.213013 6.169071 7.411939 7.007351 8.543835 4.969141 10.290241 6.926279 2.457764 10.873177 2.841731 1.408655 7.801891 2.457115 0.000000 13.574220 5.266635 6.337803 5.438647 12.405746 12.169857 3.718819 10.858370 9.711601 9.033475 2.832376 6.003518 6.961917 6.049236 10.980758 7.889175 7.854889 7.075259 11.427572 2.429998 12.177823 11.302610 1.407437 12.388168 10.815101 13.445488 12.962484 11.470175 0.000000 1.823307 11.412033 11.466962 12.785603 5.355601 7.698705 11.074356 4.231001 6.746201 7.866762 11.441777 10.016721 9.031573 10.270148 6.634303 8.376349 8.129854 9.489194 5.233985 11.460381 7.365357 2.811736 12.025583 2.436692 2.425793 8.003181 1.407511 1.408804 12.526555 0.000000 13.260675 4.455085 5.935465 4.350815 10.882807 10.574015 3.599822 9.625267 8.124053 7.246689 1.362578 4.666434 5.837315 4.224756 9.305961 6.196945 6.514168 5.138076 9.947626 2.336394 10.486478 10.306654 2.775383 11.376226 10.098801 11.651408 12.165077 10.981229 2.424420 11.972659 0.000000 13.657193 5.407975 6.734608 5.364306 11.880605 11.792209 4.179996 10.554152 9.275361 8.484156 2.444232 5.844896 6.929613 5.561937 10.455193 7.445197 7.663780 6.472695 10.969136 2.779756 11.692950 11.097812 2.440941 12.127146 10.783707 12.870377 12.795510 11.531770 1.416598 12.509310 1.411450 0.000000 10.614348 2.902029 2.542369 4.328874 8.371081 6.233092 3.716774 6.458360 4.927601 4.708643 5.123050 2.173655 1.094633 3.462874 6.377197 3.452316 2.194822 3.939346 7.109036 4.884437 6.845111 7.240490 6.055283 8.652220 6.784322 8.336197 9.516776 7.858831 7.217039 9.156184 6.419645 7.388650 0.000000 12.758489 2.944774 4.447457 2.781181 8.995540 7.683639 3.740773 7.876700 5.704731 4.611378 2.738171 2.169797 3.463090 1.092651 6.912543 3.457069 3.950542 2.199584 7.965489 3.712061 7.758482 8.921631 5.070407 10.107062 8.952224 8.926548 11.174237 10.142604 5.563427 11.177439 3.552338 4.939048 4.340616 0.000000 9.124721 8.519685 9.170136 9.164136 2.658988 3.236071 9.161054 3.271528 2.159358 2.445325 8.676284 6.632553 6.155717 6.062403 1.107484 3.878259 4.802314 4.677780 2.173175 9.429501 2.184352 4.583200 10.610520 5.153542 5.660277 2.702431 6.554542 6.961706 11.027473 7.324445 9.194907 10.368985 6.985327 6.836045 0.000000 12.525119 2.391509 2.582793 3.468344 11.328254 9.975212 1.028899 9.402766 8.085240 7.596825 3.290645 3.698932 4.225045 4.657756 9.549055 6.204884 5.516129 5.857528 10.135804 2.111664 10.371156 9.941655 2.664293 11.270788 9.275918 11.818849 11.918178 10.054228 4.058186 11.354282 4.437886 4.795970 3.960301 4.715215 9.928278 0.000000 9.108699 4.999818 5.037468 6.169789 5.917841 3.838338 5.744782 4.138873 2.549421 2.768581 6.434690 3.414670 2.184446 3.951818 3.922675 2.178343 1.093867 3.455384 4.657914 6.590064 4.357075 5.135127 7.799638 6.503281 5.033416 5.865516 7.544545 6.323688 8.723466 7.454718 7.510898 8.605651 2.555960 5.043948 4.675567 6.203652 0.000000 11.569042 5.024123 6.215223 5.192674 6.776675 5.877728 5.781298 6.132202 3.833385 2.579688 4.790939 3.408057 3.939530 2.187021 4.732298 2.168459 3.451947 1.093994 5.886237 5.805260 5.659310 7.336634 7.098593 8.362627 7.734266 6.650213 9.576432 9.033962 7.455758 9.861309 5.312667 6.665424 5.032661 2.565010 4.436752 6.730638 4.338258 0.000000 6.574418 7.673229 7.909732 8.833559 3.211155 3.578482 7.946739 1.033257 2.021585 3.211488 8.174292 5.969206 4.994237 6.066990 2.434013 3.820026 3.761334 5.096203 2.020804 8.468003 3.363304 2.116729 9.479424 3.408711 2.589592 4.587149 4.565060 3.995178 10.129931 4.780687 8.921011 9.878796 5.427138 7.066888 3.357376 8.458272 3.127729 5.511447 0.000000 13.211278 4.473805 5.033873 5.035072 12.566738 11.874754 2.710305 10.726603 9.650304 9.124562 3.434854 5.590407 6.298970 6.135886 11.041411 7.837043 7.412959 7.285802 11.472170 2.197455 12.087057 11.110239 1.094711 12.314027 10.417100 13.477086 12.826960 11.020498 2.184070 12.219464 3.869564 3.442030 6.223852 5.903281 11.294452 2.486424 8.150676 7.943364 9.893968 0.000000 4.976515 11.285836 11.622634 12.383811 2.230301 5.779796 11.346844 2.745154 5.110728 6.191590 11.244532 9.557792 8.711999 9.419544 4.320941 7.210868 7.466401 8.281911 2.772371 11.642337 5.005242 2.179164 12.483832 1.091526 3.445217 5.188772 2.179125 3.933237 12.885719 3.430366 11.703370 12.515573 9.168739 10.296859 4.729552 11.880702 6.882946 8.343877 3.767403 12.937922 0.000000 4.961908 8.135664 8.108190 9.544368 4.921942 5.542571 8.003329 2.643002 4.226437 5.256283 8.633039 6.768995 5.681063 7.212276 4.777720 5.401882 4.870104 6.591105 4.019547 8.592947 5.556447 2.187344 9.350366 3.452518 1.096573 6.726489 3.920612 2.167618 10.073126 3.418823 9.405748 10.109823 5.748921 8.193327 5.670034 8.283233 4.170772 7.196938 2.353423 9.543488 4.353567 0.000000 10.614596 10.279735 10.757810 10.788789 3.789630 3.067254 11.232044 5.046721 4.155786 4.448778 10.880068 8.446808 7.885371 7.928566 2.954428 5.788759 6.545252 6.586203 3.821954 11.638079 2.149918 6.248906 12.910318 6.569469 7.416534 1.107777 7.939442 8.654262 13.407550 8.864636 11.476339 12.735321 8.608205 8.684354 2.661819 11.960337 6.245060 6.316348 5.243656 13.572724 5.931770 7.499943 0.000000 9.085417 10.842922 11.238295 11.563978 2.416572 3.243463 11.578271 4.043736 4.168121 4.888424 11.337943 8.980319 8.253104 8.595612 2.735848 6.260462 6.850221 7.250861 2.811217 11.993737 2.166203 4.996617 13.175373 5.071257 6.271727 1.104986 6.380837 7.372532 13.673198 7.400505 11.924471 13.084662 8.888787 9.437559 2.768068 12.249964 6.365231 7.092969 4.539595 13.776609 4.354643 6.568720 1.778045 0.000000 10.160108 10.857701 11.081587 11.529974 4.028601 2.611196 11.830971 5.032976 4.658638 5.298220 11.807559 9.074604 8.270440 8.812469 3.531552 6.517656 6.931236 7.555922 4.044478 12.405416 2.155934 6.061991 13.669784 6.348744 7.144973 1.100802 7.616164 8.292508 14.300175 8.482005 12.536966 13.771388 8.804696 9.686958 3.770067 12.447043 6.367468 7.508477 5.266549 14.221472 5.796856 7.259510 1.796478 1.818199 0.000000 2.926816 12.775369 12.986588 14.021543 4.743367 7.960701 12.559060 4.665100 7.251226 8.361379 12.626278 11.206681 10.299576 11.232451 6.701099 9.175841 9.212963 10.248051 5.149655 12.842106 7.359077 3.441820 13.480528 2.175143 3.917817 7.592149 1.093799 3.445275 13.860098 2.175391 13.044017 13.653595 10.589673 12.106090 7.181969 12.962517 8.572614 10.413865 5.535538 13.802346 2.513120 5.014372 8.400232 6.756087 8.068740 0.000000 2.925807 10.100994 9.966585 11.589151 6.457173 7.785011 9.647500 4.605137 6.653840 7.690022 10.368982 8.946417 7.902651 9.455597 6.999268 7.831313 7.268338 8.933667 5.911555 10.161264 7.738716 3.451005 10.647756 3.935184 2.178480 8.708791 3.446602 1.093473 11.295562 2.179130 11.029225 11.489821 7.819376 10.373249 7.827340 9.775116 6.595366 9.515043 4.688875 10.690482 5.026698 2.501076 9.564564 8.349819 9.169228 4.345932 0.000000 14.025509 6.243560 7.198546 6.420527 13.265129 13.167562 4.616286 11.691979 10.681862 10.049445 3.927360 7.050499 7.954809 7.136958 11.938435 8.924813 8.854966 8.145188 12.309137 3.428718 13.165140 12.046912 2.170571 13.095220 11.497791 14.433462 13.584519 12.053903 1.094994 13.088477 3.426830 2.187302 8.145685 6.657393 11.994007 4.787522 9.685420 8.516205 10.989895 2.516714 13.627491 10.779557 14.416458 14.624719 15.296551 14.460214 11.818290 0.000000 13.478619 4.977005 6.549058 4.695890 10.598107 10.401517 4.440555 9.558897 7.953772 6.982754 2.085439 4.905318 6.115538 4.154510 9.029468 6.069603 6.617797 4.883924 9.733456 3.307966 10.221871 10.320754 3.870405 11.329376 10.262942 11.290747 12.191038 11.208167 3.429884 12.124182 1.095776 2.185855 6.839860 3.374337 8.793993 5.355089 7.644305 4.836540 8.912686 4.964086 11.556865 9.637006 11.025010 11.555300 12.207034 13.028693 11.359054 4.353118 0.000000 14.164547 6.449637 7.811739 6.300287 12.364149 12.526086 5.271876 11.172915 9.952768 9.140687 3.421642 6.798644 7.895573 6.377121 11.050245 8.202611 8.540258 7.180560 11.528003 3.872262 12.341590 11.693013 3.442173 12.642241 11.438089 13.450171 13.291204 12.153063 2.195856 13.053158 2.179631 1.093221 8.409317 5.696770 10.879999 5.881712 9.485579 7.236222 10.563519 4.363609 12.986453 10.834223 13.267984 13.615071 14.389756 14.097242 12.144366 2.545535 2.526805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1408740 0.0456752 0.0385346</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= 328 329 329 330 330 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 142502 LenC2= 19408 LenP2D= 56592.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 372 RedAO= T EigKep= 6.61D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 333 333 333 333 334 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.74399116595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2239.99274659362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.751244572327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2239.77311937736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.219627216264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.04170350958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268584132225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.48112733108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.439423821494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.43611305615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045014274924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.57139883110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135285774943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58261300024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011214169142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58317480529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000561805046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58353058045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355775162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58356846461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037884165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58357900208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010537466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58347257815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106423926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58347718845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004610298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58347677572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000412732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58348347666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006700941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58348389298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58348390380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58348390449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58348390464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.58348390455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000090</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">-2241.58348390</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.235249933366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.176305392857e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.037433970322e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      438266 IEndB=      438266 NGot=   402653184 MDV=   402370315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370315 LenY=   402231490</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">1.22548237e+00 8.28571198e-01 8.72346359e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">17 16 8 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027127962 0.034874426 0.016568012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083012793 0.054820919 0.063874314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077683550 -0.133640005 0.094941103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.076067606 0.056322894 -0.170396553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058102158 0.000988353 -0.043272621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045241438 -0.023331993 0.060422656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003559078 0.043162063 0.029607142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246807 0.000944188 -0.000479007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034376455 0.027631264 0.033505644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035476159 -0.025638737 -0.027584212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006822222 -0.000932317 0.006061871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061025871 -0.010794144 -0.007846606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011087376 -0.005199368 0.013047565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004893180 0.011043121 -0.013703444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006542638 0.004906815 -0.019754701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016191291 -0.003823056 0.001592027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005072602 -0.003182594 0.001367678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132960 0.000168495 -0.003448694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049797542 0.001633793 0.040655409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006029360 -0.004510324 -0.009939262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032806959 0.021561741 -0.049760411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014171968 -0.014100101 -0.002191253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003700742 -0.009879346 -0.000155219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007109428 -0.006861104 -0.012939273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002509451 -0.003201822 -0.001529870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022594910 -0.010033794 -0.000700719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806572 0.001022232 -0.002193754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003841011 0.003051905 0.006150404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647065 0.009430736 0.006212119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012722190 -0.016939320 -0.008391213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918862 -0.004227483 -0.004792709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005456550 0.006470590 -0.005107729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419335 0.001228679 -0.001491806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306541 -0.002602899 0.004445242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001927338 0.002653547 0.013071367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001518141 -0.009043639 -0.007453717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001403763 -0.001561949 0.000458293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947895 0.000161396 -0.002639567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602450 -0.002581740 -0.007065712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004275323 -0.001145926 0.005564556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002533413 0.002134243 0.004482227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004335459 -0.001697144 0.001627670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003790489 -0.000298061 -0.003280035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003234551 0.002274049 -0.001618445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003114521 -0.000394301 0.002295549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001333186 0.000666725 -0.000350191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116952 0.001306456 0.001456700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754015 0.001807774 0.001959281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075930 0.000732207 0.000650236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002858404 0.004622555 -0.001930341</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.170396553</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028722971</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">-2241.68240229704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242430821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022011169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242254864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001759565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242444978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001901135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242454970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242456701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242457110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242457133</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">-2241.68242457139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242457136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-2241.68242457</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.232889728547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.159615851645e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.955707249530e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      438266 IEndB=      438266 NGot=   402653184 MDV=   402370315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370315 LenY=   402231490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="372">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="372">-100.707369 -88.322359 -18.784598 -18.782861 -18.778235 -18.768049 -14.083788 -14.082131 -14.062647 -14.056266 -14.017746 -10.035171 -10.022720 -10.004108 -9.981487 -9.976369 -9.975421 -9.974056 -9.972532 -9.956864 -9.954121 -9.951167 -9.948961 -9.948933 -9.943442 -9.937921 -9.933698 -9.933274 -9.929925 -9.928656 -9.923462 -9.912595 -9.186377 -7.912598 -7.012145 -6.998403 -6.998067 -5.932282 -5.931202 -5.929717 -0.994833 -0.993764 -0.978664 -0.977197 -0.907418 -0.897509 -0.889279 -0.841817 -0.831666 -0.816233 -0.784343 -0.764919 -0.751308 -0.731936 -0.722714 -0.705940 -0.703218 -0.695694 -0.683423 -0.656336 -0.618388 -0.601674 -0.597154 -0.593239 -0.581864 -0.579802 -0.551442 -0.535964 -0.523841 -0.517570 -0.505892 -0.502391 -0.490184 -0.470459 -0.465859 -0.462081 -0.453439 -0.444381 -0.441082 -0.439195 -0.431297 -0.429039 -0.419718 -0.419348 -0.412032 -0.411116 -0.404989 -0.404114 -0.397072 -0.394658 -0.392896 -0.389447 -0.384594 -0.377328 -0.374075 -0.365168 -0.359066 -0.354660 -0.352325 -0.350517 -0.347483 -0.341028 -0.333191 -0.331803 -0.312715 -0.307946 -0.283301 -0.276096 -0.273509 -0.271971 -0.270089 -0.268823 -0.261638 -0.256777 -0.251769 -0.249918 -0.238198 -0.230181 -0.228257 -0.219241 -0.218156 -0.211104 -0.146809 -0.110375 -0.095656 -0.079697 -0.076051 -0.073622 -0.067102 -0.060483 -0.054810 -0.027798 -0.020634 -0.019204 -0.012915 0.005717 0.055342 0.058528 0.064973 0.069488 0.072825 0.078945 0.084357 0.091447 0.093590 0.093927 0.110271 0.112071 0.112292 0.120581 0.125322 0.128460 0.128797 0.131994 0.138696 0.142449 0.146352 0.148231 0.151447 0.159857 0.167070 0.174201 0.176867 0.181613 0.187958 0.195678 0.201213 0.202748 0.208131 0.211573 0.216168 0.219788 0.229796 0.240222 0.244802 0.250731 0.254989 0.255673 0.258362 0.267339 0.272171 0.276395 0.281604 0.285954 0.288622 0.291596 0.293887 0.298300 0.304440 0.306326 0.308481 0.313219 0.314192 0.320014 0.324435 0.326973 0.329733 0.335274 0.338044 0.344486 0.346865 0.348641 0.355975 0.356999 0.362086 0.362801 0.365587 0.372304 0.375830 0.380115 0.382167 0.383636 0.386788 0.387677 0.388423 0.393552 0.397382 0.402101 0.403306 0.408801 0.412986 0.417595 0.419117 0.431200 0.434308 0.439295 0.443218 0.447698 0.466053 0.470228 0.473917 0.483718 0.486284 0.487651 0.491949 0.502115 0.509182 0.524801 0.533448 0.543952 0.549298 0.555618 0.565586 0.576463 0.578257 0.583535 0.586424 0.593809 0.595210 0.596839 0.599777 0.605105 0.607799 0.615550 0.620095 0.629898 0.634646 0.642089 0.648298 0.656320 0.668803 0.684274 0.688401 0.700013 0.709952 0.716517 0.728091 0.743848 0.750716 0.754187 0.769146 0.777435 0.781113 0.792124 0.798418 0.813272 0.814607 0.831569 0.858823 0.864912 0.867173 0.869993 0.876012 0.878432 0.884918 0.889501 0.894586 0.899681 0.910978 0.924946 0.926144 0.943473 0.948307 0.962421 0.969520 0.981207 0.992777 1.009447 1.012809 1.021135 1.027186 1.038180 1.047950 1.062613 1.075844 1.088163 1.091359 1.114925 1.121243 1.154509 1.154905 1.173699 1.186294 1.203595 1.205448 1.232891 1.265888 1.274287 1.309906 1.333887 1.345210 1.387260 1.392752 1.411197 1.420924 1.447895 1.459753 1.483553 1.500257 1.580136 1.634527 1.699984 5.051236 5.074099 5.129459 5.870562 5.902203 5.905362 7.376253 8.802621 22.241448 22.262916 22.274840 22.356004 22.457623 22.498055 22.502345 22.510593 22.523225 22.537183 22.551629 22.587833 22.593334 22.604318 22.608713 22.621435 22.673112 22.676144 22.701675 22.740257 22.752188 31.388194 31.459793 31.490722 31.538003 31.542701 41.417010 41.439022 41.500549 41.537205 191.616764 217.704320</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="372">137.016896 121.098396 29.116848 29.118290 29.118716 29.117136 22.045527 22.046162 22.043779 22.045283 22.045538 15.956879 15.957054 15.957203 15.953286 15.954734 15.956905 15.956627 15.953718 15.956092 15.954351 15.954209 15.953789 15.955041 15.956448 15.955025 15.954616 15.955087 15.954764 15.955519 15.954489 15.954327 21.398100 18.408493 20.479083 20.497554 20.497581 17.471131 17.476468 17.477679 2.553223 2.246420 2.590627 2.398809 1.901162 2.844950 2.109955 2.012976 1.576623 1.895319 1.859368 2.221226 1.695624 1.840928 1.653126 1.841694 1.619794 1.665873 2.030462 2.111658 2.010884 1.581080 1.625399 1.539992 1.711604 1.700192 1.660523 1.576664 1.396514 1.435485 1.423863 1.484232 1.700086 1.703717 1.619856 1.362560 1.579129 1.576806 1.646549 1.760517 1.353680 1.469230 1.317200 1.289878 1.420037 2.115057 1.471763 1.506587 1.438034 1.334872 1.631636 1.535799 1.657695 1.402069 1.972298 1.381593 1.369771 1.397357 1.429837 1.855570 1.471902 1.615224 1.418450 1.763069 1.749474 1.338469 1.945672 1.344050 2.362734 1.596592 1.460539 1.936777 2.052192 2.246209 2.332484 1.143918 2.367486 1.995036 2.122400 1.771311 1.926679 1.789945 1.946276 3.114345 2.057763 1.741544 1.851595 1.793496 1.937658 1.388273 1.817556 2.509068 2.027870 2.654245 2.790077 2.889965 1.418017 1.570812 1.559991 1.869084 1.781565 1.512493 1.756168 1.413785 1.391375 1.331246 1.466813 1.275771 1.314516 1.550841 1.600575 1.331570 1.317435 1.339187 1.523818 1.494173 1.592637 1.489753 1.413155 1.553301 1.557272 1.732189 1.596741 0.991925 1.687110 1.702857 1.240901 1.366969 1.180024 1.359919 1.375957 1.438499 1.462976 1.779976 1.382397 1.325212 1.349823 1.373973 1.880702 1.776722 1.597677 2.130632 1.733046 1.612788 1.419426 1.701244 1.573584 1.566719 1.402554 1.560625 1.620595 1.454373 1.552150 1.487367 1.645743 1.720642 2.250185 1.652102 1.742003 1.868677 1.932615 1.956482 1.773155 1.593861 2.018405 1.817965 1.946545 1.787007 1.927338 1.971329 1.919384 2.058439 1.794966 1.767714 2.160257 1.932038 2.091247 2.195311 2.011066 2.246397 2.271409 2.288720 1.967796 1.914583 2.057032 2.379806 2.106879 2.066991 2.034073 1.970765 2.177360 2.131687 2.146763 2.284434 2.942430 2.419319 2.447380 2.194936 2.712849 2.384317 2.155199 2.271192 2.303272 2.098238 2.631159 3.051747 2.775509 2.822754 2.245408 2.332228 2.589178 2.668335 2.266014 2.332378 2.594366 2.250130 2.502368 2.405161 2.205549 2.164372 2.607972 3.145187 2.434936 2.610072 2.466581 2.388733 2.599675 2.590394 2.505753 2.466413 2.606118 2.810426 2.763233 2.594361 2.579472 2.442609 2.681981 2.574550 2.749399 2.818776 2.818074 2.771340 2.752643 2.867337 2.695498 2.841131 2.812846 2.658963 2.828854 2.823943 2.707225 2.994883 2.756200 2.758764 2.990814 2.898851 3.039595 3.027377 3.045615 2.997694 2.979987 2.954245 2.841348 2.880913 2.924601 2.779326 3.023041 2.909132 2.941282 2.793749 2.620136 2.723978 2.608888 2.724716 2.883133 2.942182 2.818674 2.927875 3.704921 2.932698 2.883424 3.180521 3.199540 4.551780 3.524372 3.298053 3.640448 4.137896 4.134963 4.510797 5.105325 5.101545 13.862549 13.827853 13.869231 16.519214 16.515267 16.580105 29.748166 34.860269 57.409230 57.408879 57.408520 57.410039 57.408099 57.405931 57.410386 57.408189 57.399115 57.406664 57.407655 57.382207 57.394179 57.392937 57.393459 57.397780 57.396629 57.397090 57.384452 57.384145 57.382592 80.093330 80.070320 80.071960 80.048910 80.066667 105.855229 105.852796 105.845400 105.844063 495.409335 561.919659</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.232889728547D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19433.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T14:54:22.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl S O O O O 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 C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.008457 1.161038 -0.577728 -0.497266 -0.217485 -0.139752 -0.742983 -0.452196 -0.044064 -0.106439 -0.105223 -0.128195 -0.222842 -0.119345 -0.380285 0.356802 -0.377171 -0.410371 0.167758 0.348011 0.206112 0.519215 -0.347197 -0.321094 -0.449740 -0.792649 -0.209569 -0.179376 -0.143502 -0.170748 -0.318360 -0.202653 0.284427 0.289797 0.284125 0.359929 0.270661 0.258385 0.344868 0.234515 0.311291 0.240873 0.259321 0.284189 0.257394 0.257236 0.256471 0.241769 0.233925 0.236577</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-18.76805 -14.08379 -14.08213 -14.06265 -14.05627 -14.01775 -10.03517 -10.02272 -10.00411 -9.98149 -9.97637 -9.97542 -9.97406 -9.97253 -9.95686 -9.95412 -9.95117 -9.94896 -9.94893 -9.94344 -9.93792 -9.93370 -9.93327 -9.92992 -9.92866 -9.92346 -9.91260 -9.18638 -7.91260 -7.01214 -6.99840 -6.99807 -5.93228 -5.93120 -5.92972 -0.99483 -0.99376 -0.97866 -0.97720 -0.90742 -0.89751 -0.88928 -0.84182 -0.83167 -0.81623 -0.78434 -0.76492 -0.75131 -0.73194 -0.72271 -0.70594 -0.70322 -0.69569 -0.68342 -0.65634 -0.61839 -0.60167 -0.59715 -0.59324 -0.58186 -0.57980 -0.55144 -0.53596 -0.52384 -0.51757 -0.50589 -0.50239 -0.49018 -0.47046 -0.46586 -0.46208 -0.45344 -0.44438 -0.44108 -0.43919 -0.43130 -0.42904 -0.41972 -0.41935 -0.41203 -0.41112 -0.40499 -0.40411 -0.39707 -0.39466 -0.39290 -0.38945 -0.38459 -0.37733 -0.37407 -0.36517 -0.35907 -0.35466 -0.35232 -0.35052 -0.34748 -0.34103 -0.33319 -0.33180 -0.31271 -0.30795 -0.28330 -0.27610 -0.27351 -0.27197 -0.27009 -0.26882 -0.26164 -0.25678 -0.25177 -0.24992 -0.23820 -0.23018 -0.22826 -0.21924 -0.21816 -0.21110</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.14681 -0.11038 -0.09566 -0.07970 -0.07605 -0.07362 -0.06710 -0.06048 -0.05481 -0.02780 -0.02063 -0.01920 -0.01292 0.00572 0.05534 0.05853 0.06497 0.06949 0.07282 0.07894 0.08436 0.09145 0.09359 0.09393 0.11027 0.11207 0.11229 0.12058 0.12532 0.12846 0.12880 0.13199 0.13870 0.14245 0.14635 0.14823 0.15145 0.15986 0.16707 0.17420 0.17687 0.18161 0.18796 0.19568 0.20121 0.20275 0.20813 0.21157 0.21617 0.21979 0.22980 0.24022 0.24480 0.25073 0.25499 0.25567 0.25836 0.26734 0.27217 0.27640 0.28160 0.28595 0.28862 0.29160 0.29389 0.29830 0.30444 0.30633 0.30848 0.31322 0.31419 0.32001 0.32444 0.32697 0.32973 0.33527 0.33804 0.34449 0.34687 0.34864 0.35598 0.35700 0.36209 0.36280 0.36559 0.37230 0.37583 0.38011 0.38217 0.38364 0.38679 0.38768 0.38842 0.39355 0.39738 0.40210 0.40331 0.40880 0.41299 0.41759 0.41912 0.43120 0.43431 0.43930 0.44322 0.44770 0.46605 0.47023 0.47392 0.48372 0.48628 0.48765 0.49195 0.50211 0.50918 0.52480 0.53345 0.54395 0.54930 0.55562 0.56559 0.57646 0.57826 0.58353 0.58642 0.59381 0.59521 0.59684 0.59978 0.60510 0.60780 0.61555 0.62009 0.62990 0.63465 0.64209 0.64830 0.65632 0.66880 0.68427 0.68840 0.70001 0.70995 0.71652 0.72809 0.74385 0.75072 0.75419 0.76915 0.77743 0.78111 0.79212 0.79842 0.81327 0.81461 0.83157 0.85882 0.86491 0.86717 0.86999 0.87601 0.87843 0.88492 0.88950 0.89459 0.89968 0.91098 0.92495 0.92614 0.94347 0.94831 0.96242 0.96952 0.98121 0.99278 1.00945 1.01281 1.02114 1.02719 1.03818 1.04795 1.06261 1.07584 1.08816 1.09136 1.11493 1.12124 1.15451 1.15490 1.17370 1.18629 1.20359 1.20545 1.23289 1.26589 1.27429 1.30991 1.33389 1.34521 1.38726 1.39275 1.41120 1.42092 1.44789 1.45975 1.48355 1.50026 1.58014 1.63453 1.69998 5.05124 5.07410 5.12946 5.87056 5.90220 5.90536 7.37625 8.80262 22.24145 22.26292 22.27484 22.35600 22.45762 22.49805 22.50234 22.51059 22.52323 22.53718 22.55163 22.58783 22.59333 22.60432 22.60871 22.62144 22.67311 22.67614 22.70167 22.74026 22.75219 31.38819 31.45979 31.49072 31.53800 31.54270 41.41701 41.43902 41.50055 41.53720 191.61676 217.70432</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="372">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="-0.58809112"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.64444509"
                        y3="-1.95127917"
                        z3="-1.38512011"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.69314944"
                        y3="1.77069642"
                        z3="-0.84872487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12341744"
                        y3="-1.07990798"
                        z3="0.24379501"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1342464"
                        y3="-1.50015416"
                        z3="1.15121899"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9340762"
                        y3="-0.95662964"
                        z3="-1.140529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.92479216"
                        y3="-2.32873764"
                        z3="-1.26193431"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.61598891"
                        y3="-1.6517225"
                        z3="-0.75786008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.85535011"
                        y3="-1.78595473"
                        z3="0.63796939"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.65460932"
                        y3="-1.26602769"
                        z3="-1.64451629"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.09635273"
                        y3="-1.45705023"
                        z3="-0.72318532"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.07132276"
                        y3="2.04374227"
                        z3="0.43529288"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.26026157"
                        y3="-3.84118051"
                        z3="-0.97566597"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.60926854"
                        y3="0.02311795"
                        z3="1.25428346"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.62556979"
                        y3="3.29683954"
                        z3="0.82899548"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.94120016"
                        y3="0.36327386"
                        z3="0.89463592"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.0468661"
                        y3="0.54829808"
                        z3="2.44875582"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.32141531"
                        y3="-4.42775631"
                        z3="-1.88217811"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.69271329"
                        y3="1.22072104"
                        z3="1.72586276"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.79747439"
                        y3="1.40370022"
                        z3="3.27892571"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.75829654"
                        y3="4.3001769"
                        z3="-0.14905218"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.11560066"
                        y3="1.73045008"
                        z3="2.9040839"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.85498723"
                        y3="2.7512874"
                        z3="-1.78085614"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.3703184"
                        y3="4.03149571"
                        z3="-1.48472898"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.37647599"
                        y3="-1.62230338"
                        z3="2.21170266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.75462264"
                        y3="-0.62633047"
                        z3="-1.78200504"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.87343958"
                        y3="-2.19663876"
                        z3="-2.36031171"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.20938145"
                        y3="1.1421533"
                        z3="2.33981406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.04925096"
                        y3="-2.13710014"
                        z3="1.28869673"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.4369908"
                        y3="-1.20712788"
                        z3="-2.71502817"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.82135974"
                        y3="-1.00505197"
                        z3="0.77806036"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.93427466"
                        y3="3.47257907"
                        z3="1.86447048"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.37388002"
                        y3="-0.03988205"
                        z3="-0.02279645"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.0203345"
                        y3="0.28867631"
                        z3="2.73389201"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.88745259"
                        y3="-4.60081468"
                        z3="-2.88661702"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.15899254"
                        y3="-3.71865664"
                        z3="-2.01115856"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.67564329"
                        y3="-5.38814982"
                        z3="-1.47729318"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.71821619"
                        y3="1.48629945"
                        z3="1.45345013"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.36434986"
                        y3="1.80637835"
                        z3="4.1986734"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.17327954"
                        y3="5.27570253"
                        z3="0.12508217"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.55514165"
                        y3="2.48905294"
                        z3="-2.80166502"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.47208651"
                        y3="4.78324431"
                        z3="-2.27190747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">453.77379999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18ClN5O4S/c1-14(28)20(21(29)24-16-7-5-15(22)6-8-16)26-25-17-9-11-18(12-10-17)32(30,31)27-19-4-2-3-13-23-19/h2-13,20,24,27H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,32,23,27,28,24,25,17,18,13,14,31,21,30,22,16,12,20,15,19,1,11,8,10,9,7,6,5,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,25.2,26.2,28.1,29.1,30.1,31.1/rA:50ClSO1O1O1O1NNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s9;;s2;s12;s12;s9;s10;s13s16;s14s16;s5s8s15;s7s11;s6s15;s8;s20;s22;s22;s21;s24;s25;s23;s1s27s28;s11;s29s31;s13;s14;s15;s7;s17;s18;s8;s23;s24;s25;s26;s26;s26;s27;s28;s29;s31;s32;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281406</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18ClN5O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.0924"
                        y3="2.83925"
                        z3="3.97221"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.84634"
                        y3="-0.76931"
                        z3="0.94919"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.90036"
                        y3="-1.42007"
                        z3="2.4414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.96061"
                        y3="-1.13468"
                        z3="-0.1664"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.19737"
                        y3="-1.39562"
                        z3="-1.34645"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.67099"
                        y3="-4.47746"
                        z3="-0.0736"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.83283"
                        y3="1.04255"
                        z3="1.38749"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.7913"
                        y3="-0.83104"
                        z3="0.46733"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.66554"
                        y3="-1.94554"
                        z3="-0.58809"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.64445"
                        y3="-1.95128"
                        z3="-1.38512"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.69315"
                        y3="1.7707"
                        z3="-0.84873"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12342"
                        y3="-1.07991"
                        z3="0.2438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.13425"
                        y3="-1.50015"
                        z3="1.15122"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93408"
                        y3="-0.95663"
                        z3="-1.14053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.92479"
                        y3="-2.32874"
                        z3="-1.26193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.61599"
                        y3="-1.65172"
                        z3="-0.75786"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.85535"
                        y3="-1.78596"
                        z3="0.63797"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.65461"
                        y3="-1.26603"
                        z3="-1.64452"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.09635"
                        y3="-1.45705"
                        z3="-0.72319"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.07132"
                        y3="2.04374"
                        z3="0.43529"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.26026"
                        y3="-3.84118"
                        z3="-0.97567"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.60927"
                        y3="0.02312"
                        z3="1.25428"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.62557"
                        y3="3.29684"
                        z3="0.8290"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.9412"
                        y3="0.36327"
                        z3="0.89464"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.04687"
                        y3="0.5483"
                        z3="2.44876"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.32142"
                        y3="-4.42776"
                        z3="-1.88218"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.69271"
                        y3="1.22072"
                        z3="1.72586"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.79747"
                        y3="1.4037"
                        z3="3.27893"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.7583"
                        y3="4.30018"
                        z3="-0.14905"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.1156"
                        y3="1.73045"
                        z3="2.90408"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.85499"
                        y3="2.75129"
                        z3="-1.78086"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.37032"
                        y3="4.0315"
                        z3="-1.48473"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.37648"
                        y3="-1.6223"
                        z3="2.2117"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.75462"
                        y3="-0.62633"
                        z3="-1.78201"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.87344"
                        y3="-2.19664"
                        z3="-2.36031"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.20938"
                        y3="1.14215"
                        z3="2.33981"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.04925"
                        y3="-2.1371"
                        z3="1.2887"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.43699"
                        y3="-1.20713"
                        z3="-2.71503"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.82136"
                        y3="-1.00505"
                        z3="0.77806"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.93428"
                        y3="3.47258"
                        z3="1.86447"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.37388"
                        y3="-0.03988"
                        z3="-0.0228"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.02034"
                        y3="0.28868"
                        z3="2.73389"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.88745"
                        y3="-4.60081"
                        z3="-2.88662"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.15899"
                        y3="-3.71866"
                        z3="-2.01116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.67564"
                        y3="-5.38815"
                        z3="-1.47729"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.71822"
                        y3="1.4863"
                        z3="1.45345"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.36435"
                        y3="1.80638"
                        z3="4.19867"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.17328"
                        y3="5.2757"
                        z3="0.12508"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.55514"
                        y3="2.48905"
                        z3="-2.80167"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.47209"
                        y3="4.78324"
                        z3="-2.27191"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <formula concise="C21H18ClN5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">453.77379999999965</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/C21H18ClN5O4S/c1-14(28)20(21(29)24-16-7-5-15(22)6-8-16)26-25-17-9-11-18(12-10-17)32(30,31)27-19-4-2-3-13-23-19/h2-13,20,24,27H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,32,23,27,28,24,25,17,18,13,14,31,21,30,22,16,12,20,15,19,1,11,8,10,9,7,6,5,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,25.2,26.2,28.1,29.1,30.1,31.1/rA:50ClSO1O1O1O1NNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s9;;s2;s12;s12;s9;s10;s13s16;s14s16;s5s8s15;s7s11;s6s15;s8;s20;s22;s22;s21;s24;s25;s23;s1s27s28;s11;s29s31;s13;s14;s15;s7;s17;s18;s8;s23;s24;s25;s26;s26;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18709.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=000281406-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=3GB</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">000281406</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 32 16 16 16 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000200 0.000048 0.084948 0.024403</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.796623e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3165.8791646800</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="7.092398"
                                 y3="2.839245"
                                 z3="3.972207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.846338"
                                 y3="-0.769305"
                                 z3="0.949187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.900358"
                                 y3="-1.420073"
                                 z3="2.441398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.960608"
                                 y3="-1.134678"
                                 z3="-0.1664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.197373"
                                 y3="-1.395619"
                                 z3="-1.346448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.67099"
                                 y3="-4.477456"
                                 z3="-0.073603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.832828"
                                 y3="1.042546"
                                 z3="1.387492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.791302"
                                 y3="-0.831043"
                                 z3="0.467332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.665544"
                                 y3="-1.945544"
                                 z3="-0.588091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.644445"
                                 y3="-1.951279"
                                 z3="-1.38512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.693149"
                                 y3="1.770696"
                                 z3="-0.848725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.123417"
                                 y3="-1.079908"
                                 z3="0.243795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.134246"
                                 y3="-1.500154"
                                 z3="1.151219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.934076"
                                 y3="-0.95663"
                                 z3="-1.140529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.924792"
                                 y3="-2.328738"
                                 z3="-1.261934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.615989"
                                 y3="-1.651723"
                                 z3="-0.75786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.85535"
                                 y3="-1.785955"
                                 z3="0.637969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.654609"
                                 y3="-1.266028"
                                 z3="-1.644516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.096353"
                                 y3="-1.45705"
                                 z3="-0.723185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.071323"
                                 y3="2.043742"
                                 z3="0.435293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.260262"
                                 y3="-3.841181"
                                 z3="-0.975666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.609269"
                                 y3="0.023118"
                                 z3="1.254283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.62557"
                                 y3="3.29684"
                                 z3="0.828995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.9412"
                                 y3="0.363274"
                                 z3="0.894636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.046866"
                                 y3="0.548298"
                                 z3="2.448756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.321415"
                                 y3="-4.427756"
                                 z3="-1.882178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.692713"
                                 y3="1.220721"
                                 z3="1.725863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.797474"
                                 y3="1.4037"
                                 z3="3.278926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.758297"
                                 y3="4.300177"
                                 z3="-0.149052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.115601"
                                 y3="1.73045"
                                 z3="2.904084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.854987"
                                 y3="2.751287"
                                 z3="-1.780856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.370318"
                                 y3="4.031496"
                                 z3="-1.484729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.376476"
                                 y3="-1.622303"
                                 z3="2.211703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.754623"
                                 y3="-0.62633"
                                 z3="-1.782005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.87344"
                                 y3="-2.196639"
                                 z3="-2.360312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.209381"
                                 y3="1.142153"
                                 z3="2.339814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.049251"
                                 y3="-2.1371"
                                 z3="1.288697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.436991"
                                 y3="-1.207128"
                                 z3="-2.715028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.82136"
                                 y3="-1.005052"
                                 z3="0.77806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.934275"
                                 y3="3.472579"
                                 z3="1.86447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.37388"
                                 y3="-0.039882"
                                 z3="-0.022796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.020335"
                                 y3="0.288676"
                                 z3="2.733892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.887453"
                                 y3="-4.600815"
                                 z3="-2.886617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.158993"
                                 y3="-3.718657"
                                 z3="-2.011159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.675643"
                                 y3="-5.38815"
                                 z3="-1.477293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.718216"
                                 y3="1.486299"
                                 z3="1.45345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.36435"
                                 y3="1.806378"
                                 z3="4.198673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.17328"
                                 y3="5.275703"
                                 z3="0.125082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.555142"
                                 y3="2.489053"
                                 z3="-2.801665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.472087"
                                 y3="4.783244"
                                 z3="-2.271907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H18ClN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">453.77379999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18ClN5O4S/c1-14(28)20(21(29)24-16-7-5-15(22)6-8-16)26-25-17-9-11-18(12-10-17)32(30,31)27-19-4-2-3-13-23-19/h2-13,20,24,27H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,32,23,27,28,24,25,17,18,13,14,31,21,30,22,16,12,20,15,19,1,11,8,10,9,7,6,5,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,25.2,26.2,28.1,29.1,30.1,31.1/rA:50ClSO1O1O1O1NNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s9;;s2;s12;s12;s9;s10;s13s16;s14s16;s5s8s15;s7s11;s6s15;s8;s20;s22;s22;s21;s24;s25;s23;s1s27s28;s11;s29s31;s13;s14;s15;s7;s17;s18;s8;s23;s24;s25;s26;s26;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 4.961907 8.135665 8.108191 9.544368 4.921943 5.542570 8.003329 2.643001 4.226437 5.256283 8.633039 6.768995 5.681063 7.212277 4.777720 5.401882 4.870105 6.591105 4.019547 8.592947 5.556447 2.187344 9.350367 3.452518 1.096573 6.726488 3.920611 2.167617 10.073127 3.418823 9.405748 10.109823 5.748921 8.193328 5.670034 8.283233 4.170772 7.196938 2.353423 9.543489 4.353567 0.000000 10.614595 10.279736 10.757810 10.788790 3.789630 3.067254 11.232045 5.046722 4.155787 4.448779 10.880068 8.446808 7.885371 7.928566 2.954428 5.788760 6.545252 6.586203 3.821954 11.638079 2.149918 6.248906 12.910319 6.569470 7.416534 1.107777 7.939442 8.654262 13.407551 8.864636 11.476340 12.735321 8.608206 8.684355 2.661819 11.960337 6.245060 6.316348 5.243656 13.572725 5.931770 7.499942 0.000000 9.085417 10.842923 11.238296 11.563979 2.416572 3.243464 11.578271 4.043737 4.168122 4.888424 11.337943 8.980319 8.253104 8.595613 2.735849 6.260463 6.850222 7.250861 2.811218 11.993737 2.166203 4.996618 13.175374 5.071258 6.271728 1.104986 6.380837 7.372533 13.673199 7.400505 11.924471 13.084662 8.888788 9.437560 2.768068 12.249964 6.365232 7.092969 4.539595 13.776610 4.354644 6.568720 1.778045 0.000000 10.160107 10.857700 11.081587 11.529974 4.028601 2.611196 11.830971 5.032976 4.658638 5.298220 11.807558 9.074604 8.270440 8.812469 3.531552 6.517656 6.931236 7.555921 4.044478 12.405416 2.155933 6.061991 13.669784 6.348745 7.144973 1.100802 7.616164 8.292508 14.300175 8.482005 12.536965 13.771388 8.804696 9.686958 3.770066 12.447042 6.367468 7.508477 5.266548 14.221472 5.796856 7.259509 1.796478 1.818199 0.000000 2.926815 12.775369 12.986587 14.021543 4.743367 7.960701 12.559059 4.665100 7.251226 8.361379 12.626277 11.206681 10.299575 11.232451 6.701099 9.175840 9.212963 10.248051 5.149654 12.842106 7.359076 3.441819 13.480528 2.175142 3.917817 7.592148 1.093799 3.445275 13.860098 2.175390 13.044016 13.653595 10.589672 12.106090 7.181968 12.962517 8.572614 10.413864 5.535538 13.802346 2.513120 5.014371 8.400231 6.756087 8.068739 0.000000 2.925807 10.100994 9.966585 11.589151 6.457173 7.785010 9.647500 4.605136 6.653840 7.690021 10.368982 8.946416 7.902650 9.455597 6.999267 7.831313 7.268338 8.933667 5.911554 10.161264 7.738715 3.451005 10.647756 3.935183 2.178479 8.708790 3.446601 1.093472 11.295562 2.179130 11.029225 11.489820 7.819376 10.373249 7.827339 9.775115 6.595366 9.515043 4.688875 10.690482 5.026697 2.501076 9.564564 8.349819 9.169227 4.345931 0.000000 14.025509 6.243560 7.198546 6.420528 13.265131 13.167562 4.616287 11.691979 10.681862 10.049445 3.927361 7.050500 7.954809 7.136959 11.938436 8.924814 8.854967 8.145189 12.309138 3.428719 13.165141 12.046913 2.170571 13.095220 11.497791 14.433462 13.584519 12.053903 1.094994 13.088478 3.426831 2.187302 8.145686 6.657393 11.994008 4.787523 9.685421 8.516205 10.989896 2.516714 13.627492 10.779559 14.416459 14.624720 15.296552 14.460215 11.818291 0.000000 13.478619 4.977005 6.549057 4.695890 10.598107 10.401517 4.440555 9.558897 7.953772 6.982754 2.085439 4.905318 6.115538 4.154511 9.029468 6.069604 6.617797 4.883925 9.733456 3.307966 10.221872 10.320755 3.870404 11.329377 10.262943 11.290747 12.191038 11.208167 3.429885 12.124183 1.095776 2.185855 6.839861 3.374337 8.793994 5.355089 7.644305 4.836541 8.912687 4.964086 11.556866 9.637007 11.025010 11.555301 12.207034 13.028693 11.359054 4.353118 0.000000 14.164546 6.449636 7.811739 6.300287 12.364150 12.526085 5.271876 11.172915 9.952768 9.140687 3.421642 6.798644 7.895572 6.377121 11.050245 8.202611 8.540258 7.180561 11.528003 3.872262 12.341591 11.693013 3.442172 12.642241 11.438090 13.450171 13.291204 12.153063 2.195856 13.053159 2.179631 1.093221 8.409316 5.696769 10.880000 5.881711 9.485579 7.236222 10.563519 4.363608 12.986454 10.834223 13.267985 13.615072 14.389756 14.097242 12.144366 2.545534 2.526805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18ClN5O4S</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="-6.910893"
                                 y3="4.529692"
                                 z3="-0.666549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.881777"
                                 y3="-0.462152"
                                 z3="-1.508065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.691276"
                                 y3="-0.336272"
                                 z3="-3.120819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.079331"
                                 y3="-1.345119"
                                 z3="-0.870991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.826701"
                                 y3="-1.767606"
                                 z3="1.744564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.792495"
                                 y3="-3.96933"
                                 z3="-1.173464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.997513"
                                 y3="1.342376"
                                 z3="-1.054873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.598446"
                                 y3="-0.462552"
                                 z3="0.203848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.484075"
                                 y3="-2.010805"
                                 z3="0.288868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.380651"
                                 y3="-2.423776"
                                 z3="0.827237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.200232"
                                 y3="0.937717"
                                 z3="1.257168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.233309"
                                 y3="-1.011781"
                                 z3="-0.7712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.105519"
                                 y3="-0.923647"
                                 z3="-1.607147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.224375"
                                 y3="-1.547773"
                                 z3="0.524961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.685607"
                                 y3="-2.624687"
                                 z3="0.893913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.819248"
                                 y3="-1.905601"
                                 z3="0.224228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.875114"
                                 y3="-1.375486"
                                 z3="-1.094676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.989932"
                                 y3="-2.01605"
                                 z3="1.018553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.819955"
                                 y3="-1.564514"
                                 z3="1.003152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.447405"
                                 y3="1.769962"
                                 z3="0.202395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.202788"
                                 y3="-3.813133"
                                 z3="-0.001684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.415007"
                                 y3="0.687373"
                                 z3="0.033989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.073287"
                                 y3="3.042267"
                                 z3="0.350574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.653463"
                                 y3="0.861556"
                                 z3="0.708509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.949878"
                                 y3="1.693907"
                                 z3="-0.854505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.201178"
                                 y3="-4.722222"
                                 z3="0.682899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.409357"
                                 y3="2.033038"
                                 z3="0.491299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.704956"
                                 y3="2.86306"
                                 z3="-1.071871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.422017"
                                 y3="3.463024"
                                 z3="1.647581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.929302"
                                 y3="3.017826"
                                 z3="-0.392345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.56994"
                                 y3="1.359055"
                                 z3="2.499105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.171781"
                                 y3="2.610659"
                                 z3="2.751033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.205577"
                                 y3="-0.540639"
                                 z3="-2.627693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.144756"
                                 y3="-1.584717"
                                 z3="1.112687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.490149"
                                 y3="-3.026274"
                                 z3="1.907345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.265417"
                                 y3="1.86575"
                                 z3="-1.89923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.034193"
                                 y3="-1.353046"
                                 z3="-1.702298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.909047"
                                 y3="-2.460357"
                                 z3="2.014982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.695034"
                                 y3="-0.501438"
                                 z3="-0.296106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.271848"
                                 y3="3.674088"
                                 z3="-0.521073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.0114"
                                 y3="0.088687"
                                 z3="1.391139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.996087"
                                 y3="1.565642"
                                 z3="-1.380149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.669626"
                                 y3="-5.361213"
                                 z3="1.415233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.941989"
                                 y3="-4.130247"
                                 z3="1.250137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.695771"
                                 y3="-5.367393"
                                 z3="-0.059326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.36306"
                                 y3="2.172506"
                                 z3="1.008404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.346906"
                                 y3="3.636581"
                                 z3="-1.756812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.896844"
                                 y3="4.438824"
                                 z3="1.793751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.369707"
                                 y3="0.657556"
                                 z3="3.316742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.441872"
                                 y3="2.900267"
                                 z3="3.770008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H18ClN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">453.77379999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18ClN5O4S/c1-14(28)20(21(29)24-16-7-5-15(22)6-8-16)26-25-17-9-11-18(12-10-17)32(30,31)27-19-4-2-3-13-23-19/h2-13,20,24,27H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,29,32,23,27,28,24,25,17,18,13,14,31,21,30,22,16,12,20,15,19,1,11,8,10,9,7,6,5,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2,25.2,26.2,28.1,29.1,30.1,31.1/rA:50ClSO1O1O1O1NNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s9;;s2;s12;s12;s9;s10;s13s16;s14s16;s5s8s15;s7s11;s6s15;s8;s20;s22;s22;s21;s24;s25;s23;s1s27s28;s11;s29s31;s13;s14;s15;s7;s17;s18;s8;s23;s24;s25;s26;s26;s26;s27;s28;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1408740 0.0456752 0.0385346</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 142502 LenC2= 19408 LenP2D= 56592.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 372 RedAO= T EigKep= 6.61D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 330 330 331 331 331 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.79578283930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2240.87586392006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080081080761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2239.93999868635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.935865233704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2239.95533302795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015334341598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.51133030566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.555997277707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.44160579821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.069724507449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.62468503647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183079238260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.67568899618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051003959707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68046261893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004773622752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68219974515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001737126224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68245234565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252600499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68248703582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034690172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68249114965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004113830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242032882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070820837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68241539782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004930998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68242209114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006693326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68243076478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008673635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68243206710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001302319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68243221303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68243221770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68243221802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68243221818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2241.68243221825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-2241.68243222</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.232889559854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.159615821962e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.955707062865e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      438874 IEndB=      438874 NGot=   402653184 MDV=   402369707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402369707 LenY=   402230882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652308 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 550000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 3.05D-14 1.00D-09 XBig12= 1.09D+03 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 3.05D-14 1.00D-09 XBig12= 4.40D+02 3.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.05D-14 1.00D-09 XBig12= 1.24D+00 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.05D-14 1.00D-09 XBig12= 1.24D-03 2.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 3.05D-14 1.00D-09 XBig12= 2.98D-07 3.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 3.05D-14 1.00D-09 XBig12= 3.37D-11 6.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.05D-14 1.00D-09 XBig12= 7.76D-15 9.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 765 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 360.36 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">453.997 15.253 350.444 -9.594 -22.320 276.628</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">748.452 3.682 632.195 -35.273 -99.177 653.367</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">PT10617.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T15:38:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-100.70736 -88.32236 -18.78460 -18.78286 -18.77823 -18.76805 -14.08379 -14.08214 -14.06265 -14.05627 -14.01775 -10.03517 -10.02272 -10.00411 -9.98149 -9.97637 -9.97542 -9.97406 -9.97253 -9.95686 -9.95413 -9.95118 -9.94897 -9.94894 -9.94345 -9.93793 -9.93370 -9.93327 -9.92992 -9.92866 -9.92346 -9.91259 -9.18637 -7.91260 -7.01214 -6.99840 -6.99806 -5.93228 -5.93120 -5.92972 -0.99483 -0.99377 -0.97866 -0.97720 -0.90742 -0.89751 -0.88928 -0.84182 -0.83167 -0.81623 -0.78434 -0.76492 -0.75131 -0.73194 -0.72271 -0.70594 -0.70322 -0.69569 -0.68342 -0.65634 -0.61839 -0.60168 -0.59715 -0.59324 -0.58187 -0.57980 -0.55145 -0.53596 -0.52384 -0.51757 -0.50590 -0.50239 -0.49019 -0.47046 -0.46586 -0.46208 -0.45344 -0.44438 -0.44108 -0.43920 -0.43130 -0.42904 -0.41972 -0.41935 -0.41203 -0.41112 -0.40499 -0.40412 -0.39707 -0.39466 -0.39290 -0.38945 -0.38460 -0.37733 -0.37408 -0.36517 -0.35907 -0.35466 -0.35233 -0.35052 -0.34749 -0.34103 -0.33319 -0.33180 -0.31271 -0.30795 -0.28330 -0.27610 -0.27351 -0.27197 -0.27009 -0.26882 -0.26164 -0.25678 -0.25177 -0.24991 -0.23820 -0.23018 -0.22826 -0.21924 -0.21816 -0.21110</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.14681 -0.11038 -0.09565 -0.07970 -0.07605 -0.07362 -0.06710 -0.06048 -0.05481 -0.02781 -0.02063 -0.01920 -0.01292 0.00571 0.05534 0.05854 0.06496 0.06948 0.07282 0.07893 0.08435 0.09144 0.09359 0.09393 0.11027 0.11207 0.11229 0.12058 0.12531 0.12847 0.12880 0.13200 0.13870 0.14246 0.14637 0.14823 0.15145 0.15986 0.16708 0.17420 0.17686 0.18156 0.18796 0.19567 0.20119 0.20276 0.20814 0.21158 0.21620 0.21981 0.22980 0.24023 0.24472 0.25069 0.25497 0.25562 0.25836 0.26733 0.27217 0.27639 0.28162 0.28596 0.28866 0.29162 0.29390 0.29831 0.30444 0.30634 0.30850 0.31325 0.31420 0.32001 0.32444 0.32697 0.32974 0.33526 0.33804 0.34447 0.34687 0.34864 0.35596 0.35701 0.36203 0.36278 0.36560 0.37230 0.37583 0.38010 0.38213 0.38359 0.38678 0.38764 0.38840 0.39352 0.39737 0.40213 0.40332 0.40880 0.41298 0.41758 0.41913 0.43120 0.43430 0.43930 0.44322 0.44769 0.46604 0.47021 0.47388 0.48373 0.48627 0.48766 0.49194 0.50211 0.50917 0.52479 0.53345 0.54394 0.54929 0.55557 0.56558 0.57644 0.57828 0.58353 0.58644 0.59383 0.59520 0.59683 0.59976 0.60510 0.60782 0.61556 0.62012 0.62993 0.63467 0.64208 0.64833 0.65633 0.66882 0.68429 0.68844 0.70002 0.70996 0.71654 0.72809 0.74386 0.75072 0.75419 0.76914 0.77746 0.78112 0.79213 0.79844 0.81325 0.81460 0.83155 0.85882 0.86491 0.86717 0.86999 0.87603 0.87842 0.88489 0.88949 0.89457 0.89966 0.91095 0.92495 0.92613 0.94346 0.94829 0.96243 0.96948 0.98120 0.99276 1.00943 1.01282 1.02118 1.02720 1.03819 1.04794 1.06263 1.07584 1.08815 1.09136 1.11495 1.12123 1.15451 1.15491 1.17370 1.18626 1.20356 1.20543 1.23288 1.26588 1.27430 1.30993 1.33390 1.34524 1.38726 1.39275 1.41118 1.42095 1.44789 1.45974 1.48357 1.50024 1.58015 1.63450 1.69997 5.05124 5.07409 5.12946 5.87061 5.90226 5.90537 7.37624 8.80264 22.24144 22.26292 22.27484 22.35600 22.45762 22.49805 22.50234 22.51059 22.52322 22.53717 22.55163 22.58784 22.59333 22.60432 22.60871 22.62144 22.67311 22.67614 22.70167 22.74025 22.75219 31.38819 31.45979 31.49072 31.53800 31.54270 41.41701 41.43903 41.50055 41.53720 191.61676 217.70433</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl S O O O O 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 C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.055237 0.974085 -0.538980 -0.481986 -0.248538 -0.175152 -0.641002 -0.441578 -0.109293 -0.087594 -0.073384 -0.057422 -0.230336 -0.145855 -0.341119 0.186033 -0.270288 -0.348866 0.156390 0.290521 0.217783 0.504995 -0.323728 -0.331643 -0.436839 -0.763594 -0.197224 -0.180275 -0.145673 -0.121151 -0.317634 -0.191434 0.294547 0.298517 0.285728 0.341821 0.278783 0.267723 0.359838 0.233594 0.307718 0.234752 0.244055 0.291803 0.255113 0.256874 0.257069 0.243345 0.238542 0.236196</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl S O O O O 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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.055237 0.974085 -0.538980 -0.481986 -0.248538 -0.175152 -0.299181 -0.081740 -0.109293 -0.087594 -0.073384 -0.057422 0.064211 0.152661 -0.055391 0.186033 0.008495 -0.081143 0.156390 0.290521 0.217783 0.504995 -0.090135 -0.023924 -0.202086 0.027377 0.059650 0.076793 0.097673 -0.121151 -0.079093 0.044762</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">5.57844221e-01 1.20297523e+00 1.44228122e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.53996888e+02 1.52531729e+01 3.50443909e+02 -9.59425717e+00 -2.23201970e+01 2.76628005e+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">-4.8671 -2.8707 -0.0016 -0.0013 -0.0008 1.0799 6.9892 13.4290 16.9061</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">6.7762 13.3775 16.7497 19.4319 33.2052 37.8561 43.5684 48.7528 58.2487 63.7511 71.7492 86.4168 90.4461 117.5260 126.9264 130.1197 143.8840 168.5971 178.1503 189.4054 201.2404 211.1020 221.9774 248.2667 257.3988 268.4442 306.6787 314.8383 342.2454 344.7209 355.3401 377.1882 386.2963 407.7570 409.8142 411.2212 424.5645 426.2702 442.3748 450.8781 498.1376 505.3579 513.3233 517.4110 545.3302 584.5589 591.0913 605.3267 617.4669 623.0843 623.9859 652.6407 684.1516 706.8153 708.9056 722.9692 737.2233 739.5458 774.7368 793.8723 801.9701 811.4964 832.5108 835.2981 843.2734 846.2693 846.6741 853.2340 868.9230 871.5451 935.4314 943.1116 948.6010 950.2081 950.7714 959.5049 969.9962 979.2201 986.5100 987.4707 993.7543 994.6752 1026.1392 1036.0014 1039.6760 1044.0190 1073.8637 1095.8698 1108.5617 1115.2749 1141.0673 1154.1494 1163.5136 1166.6017 1184.3745 1190.2418 1207.3100 1214.2388 1257.5770 1275.6502 1287.1542 1297.1415 1309.0387 1320.1523 1348.6412 1370.1475 1376.9901 1394.1252 1395.0521 1402.8374 1418.5845 1429.6391 1442.4340 1452.5820 1453.6242 1456.2446 1479.0359 1517.5296 1557.9520 1578.2562 1580.9092 1591.7773 1592.9484 1606.0109 1622.9268 1644.3136 2980.6386 3008.3919 3064.9076 3125.0446 3129.7331 3135.5794 3141.8246 3156.3794 3159.7802 3166.1676 3166.3817 3174.1500 3175.5296 3181.4769 3188.8518 3193.7777 3362.7741 3486.4493</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">7.8717 7.4508 7.1357 5.6701 6.9167 4.8855 4.5600 6.3837 4.5117 5.4837 7.5268 7.7370 8.2629 7.2509 7.9501 6.6225 1.0909 7.4630 8.9902 6.2493 6.6394 8.5810 8.2666 8.4454 9.0593 5.6150 9.0483 8.4821 6.3374 7.0731 7.7710 5.7369 6.4411 3.5468 3.0473 2.9931 6.5498 7.3859 9.4100 1.5347 3.5207 3.7613 2.8497 3.3731 3.5221 4.8497 6.6582 6.8675 6.9119 6.2782 7.1746 6.1394 5.5581 3.4731 3.1599 4.3448 3.1909 2.3339 2.0891 2.7930 1.6310 9.4094 1.7199 1.3332 1.7903 2.5921 1.7238 5.2544 1.3347 2.0588 4.0374 1.3663 3.5701 2.3033 2.2460 7.4932 1.4032 1.3250 1.3349 1.8739 2.5301 4.1770 1.8769 4.6484 2.2802 2.5098 2.6560 1.6047 1.2941 1.3338 2.3436 1.9898 1.6953 1.0722 1.1164 2.0476 1.4134 1.9016 1.9172 1.5150 1.2717 1.3703 2.0910 3.6502 2.0308 5.0617 1.2743 10.3134 3.3436 3.9253 2.1936 9.2581 1.0544 1.0797 2.2897 2.2089 2.3953 2.1675 5.7774 6.2681 5.9633 6.8249 5.9886 6.1815 6.9777 8.3899 1.0377 1.0829 1.0952 1.1011 1.0904 1.0888 1.0891 1.0888 1.0954 1.0910 1.0898 1.0954 1.0964 1.1007 1.0967 1.0958 1.0772 1.0776</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0002 0.0008 0.0012 0.0013 0.0045 0.0041 0.0051 0.0089 0.0090 0.0131 0.0228 0.0340 0.0398 0.0590 0.0755 0.0661 0.0133 0.1250 0.1681 0.1321 0.1584 0.2253 0.2400 0.3067 0.3536 0.2384 0.5014 0.4954 0.4374 0.4952 0.5781 0.4809 0.5663 0.3474 0.3015 0.2982 0.6956 0.7907 1.0850 0.1838 0.5147 0.5660 0.4424 0.5321 0.6171 0.9764 1.3706 1.4826 1.5527 1.4361 1.6459 1.5407 1.5328 1.0223 0.9356 1.3380 1.0218 0.7521 0.7388 1.0371 0.6181 3.6508 0.7023 0.5481 0.7501 1.0938 0.7281 2.2538 0.5937 0.9214 2.0815 0.7160 1.8928 1.2253 1.1962 4.0645 0.7779 0.7486 0.7654 1.0766 1.4721 2.4349 1.1644 2.9395 1.4521 1.6118 1.8046 1.1354 0.9370 0.9775 1.7979 1.5616 1.3522 0.8597 0.9227 1.7091 1.2138 1.6519 1.7864 1.4525 1.2414 1.3584 2.1111 3.7481 2.1763 5.5986 1.4236 11.8101 3.8340 4.5513 2.6008 11.1487 1.2925 1.3422 2.8506 2.7599 3.0872 2.9409 8.2621 9.1991 8.7811 10.1885 8.9532 9.3938 10.8283 13.3652 5.4316 5.7744 6.0614 6.3356 6.2928 6.3069 6.3342 6.3914 6.4437 6.4436 6.4376 6.5027 6.5142 6.5640 6.5704 6.5854 7.1768 7.7177</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">17 16 8 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
