<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246298</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.00038"
                        y3="4.0541"
                        z3="-0.00587"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.86178"
                        y3="0.66955"
                        z3="0.71377"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.86702"
                        y3="0.67423"
                        z3="-0.70716"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.51098"
                        y3="-0.96781"
                        z3="0.59017"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.51555"
                        y3="-0.96357"
                        z3="-0.57993"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.47792"
                        y3="-1.22077"
                        z3="-0.75372"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.47374"
                        y3="-1.22243"
                        z3="0.74954"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.24068"
                        y3="-2.93986"
                        z3="-0.85345"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.23583"
                        y3="-2.94194"
                        z3="0.85322"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-8.13901"
                        y3="-2.67929"
                        z3="0.53142"/>
                  <atom elementType="N"
                        id="a11"
                        x3="8.14315"
                        y3="-2.67536"
                        z3="-0.5181"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.29452"
                        y3="-3.09171"
                        z3="-2.18373"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.28133"
                        y3="-3.09925"
                        z3="2.17065"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.37727"
                        y3="2.97609"
                        z3="0.19046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.37819"
                        y3="2.9772"
                        z3="-0.19667"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65646"
                        y3="1.40212"
                        z3="0.48897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65992"
                        y3="1.40541"
                        z3="-0.48714"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.29553"
                        y3="3.28467"
                        z3="1.19863"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.30119"
                        y3="3.28843"
                        z3="-1.19972"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.58775"
                        y3="1.89363"
                        z3="-0.6655"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.58524"
                        y3="1.8932"
                        z3="0.65815"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.44046"
                        y3="2.50481"
                        z3="1.34945"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.44738"
                        y3="2.50964"
                        z3="-1.34647"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.72552"
                        y3="1.09851"
                        z3="-0.51867"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.72429"
                        y3="1.09917"
                        z3="0.51533"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.26326"
                        y3="-0.53783"
                        z3="0.14785"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.26494"
                        y3="-0.53551"
                        z3="-0.1439"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.94143"
                        y3="-2.17756"
                        z3="0.07156"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.9426"
                        y3="-2.17558"
                        z3="-0.06385"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.02075"
                        y3="-2.40958"
                        z3="-1.23437"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.01348"
                        y3="-2.41325"
                        z3="1.22856"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.12459"
                        y3="4.12924"
                        z3="1.86944"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.13298"
                        y3="4.13417"
                        z3="-1.86972"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.86757"
                        y3="1.65968"
                        z3="-1.45265"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.86142"
                        y3="1.65714"
                        z3="1.44131"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.15484"
                        y3="2.74848"
                        z3="2.13297"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.16538"
                        y3="2.75531"
                        z3="-2.12604"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.88053"
                        y3="0.25007"
                        z3="-1.19238"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.87662"
                        y3="0.24951"
                        z3="1.1881"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.52137"
                        y3="1.06888"
                        z3="1.39823"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.53073"
                        y3="1.07646"
                        z3="-1.38587"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.72982"
                        y3="-2.1070"
                        z3="1.11454"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.54025"
                        y3="-3.49417"
                        z3="0.09339"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.54161"
                        y3="-3.49202"
                        z3="-0.08086"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.73782"
                        y3="-2.10044"
                        z3="-1.09467"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.59781"
                        y3="-4.00414"
                        z3="-2.48723"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.35988"
                        y3="-2.79231"
                        z3="-2.41378"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.34481"
                        y3="-2.80138"
                        z3="2.39505"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.58223"
                        y3="-4.01344"
                        z3="2.47132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
               </bondArray>
               <formula concise="C18H18N12S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.33799999999974</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/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,25,18,20,19,21,16,17,14,15,28,30,29,31,26,27,10,12,11,13,2,3,8,9,4,6,5,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,27.2,28.2,29.2,30.2/rA:49SNNN2N2N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2;s3;s14;s15;s14;s15;s16s18;s17s19;s16s20;s17s21;s2s4s6;s3s5s7;s4s8s10;s5s9s11;s6s8s12;s7s9s13;s18;s19;s20;s21;s22;s23;s24;s25;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;/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-10777.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=000246298.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246298</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">0 2 2 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">14 15 16 26 40 17 27 41 26 28 27 29 26 30 27 31 28 30 29 31 28 42 43 29 44 45 30 46 47 31 48 49 18 20 19 21 22 24 23 25 22 32 23 33 24 34 25 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7597 1.7597 1.4283 1.3926 1.031 1.4283 1.3925 1.031 1.3919 1.3848 1.3919 1.3848 1.377 1.3925 1.377 1.3924 1.3885 1.3837 1.3885 1.3837 1.3775 1.0083 1.0084 1.3775 1.0084 1.0083 1.3762 1.0083 1.008 1.3763 1.008 1.0083 1.3982 1.396 1.3982 1.3959 1.4153 1.4051 1.4153 1.405 1.3935 1.092 1.3935 1.092 1.3958 1.0922 1.3958 1.0922 1.0879 1.0879 1.0944 1.0944</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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">14 16 16 26 17 17 27 26 27 26 27 28 29 28 28 42 29 29 44 30 30 46 31 31 48 1 1 18 1 1 19 2 2 22 3 3 23 14 14 22 15 15 23 14 14 24 15 15 25 16 16 18 17 17 19 16 16 20 17 17 21 2 2 4 3 3 5 4 4 8 5 5 9 6 6 8 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 3 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">15 26 40 40 27 41 41 28 29 30 31 30 31 42 43 43 44 45 45 46 47 47 48 49 49 18 20 20 19 21 21 22 24 24 23 25 25 22 32 32 23 33 33 24 34 34 25 35 35 18 36 36 19 37 37 20 38 38 21 39 39 4 6 6 5 7 7 8 10 10 9 11 11 8 12 12 9 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">104.4879 128.6114 116.4687 114.9076 128.6027 116.4701 114.9141 115.4359 115.4355 115.2841 115.2844 114.7062 114.706 119.721 119.6875 118.4714 119.6848 119.7182 118.4688 119.8313 119.9665 118.6193 119.9547 119.8203 118.6058 117.3314 121.6421 120.9476 117.3048 121.6701 120.9471 115.6406 124.1375 120.2161 115.6457 124.1318 120.2164 119.6136 120.7193 119.667 119.6132 120.7219 119.6649 120.0083 120.568 119.4236 120.0082 120.5717 119.4201 119.7115 120.8079 119.4795 119.712 120.8074 119.4795 119.5002 121.0067 119.4928 119.5003 121.006 119.4933 113.3995 122.119 124.4807 113.4038 122.116 124.4794 124.9061 117.6082 117.4658 124.9069 117.6082 117.4649 125.161 117.101 117.7231 125.1617 117.1006 117.7224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">15 15 14 14 26 26 40 40 16 16 40 40 27 27 41 41 17 17 41 41 28 28 26 26 29 29 27 27 30 30 26 26 31 31 27 27 30 30 28 28 31 31 29 29 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 2 2 24 24 2 2 22 22 3 3 25 25 3 3 23 23 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">14 14 15 15 16 16 16 16 26 26 26 26 17 17 17 17 27 27 27 27 26 26 28 28 27 27 29 29 26 26 30 30 27 27 31 31 28 28 30 30 29 29 31 31 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">18 20 19 21 22 24 22 24 4 6 4 6 23 25 23 25 5 7 5 7 2 6 8 10 3 7 9 11 2 4 8 12 3 5 9 13 4 10 6 12 5 11 7 13 4 8 4 8 5 9 5 9 6 8 6 8 7 9 7 9 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 18 36 18 36 20 38 20 38 19 37 19 37 21 39 21 39 16 36 16 36 17 37 17 37 16 38 16 38 17 39 17 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">135.4454 -47.756 135.9346 -47.2512 -171.4254 9.4548 7.222 -171.8978 -179.7045 0.6114 1.6305 -178.0535 -171.2558 9.6433 7.3489 -171.752 -179.7244 0.5974 1.6529 -178.0253 -178.9009 0.7745 -1.6015 176.7259 -178.8935 0.7759 -1.6031 176.7229 -179.7204 0.6314 -1.4451 177.1128 -179.7225 0.6358 -1.4561 177.084 0.8985 -177.431 0.7297 -177.82 0.8945 -177.4337 0.7406 -177.7913 9.0279 -172.518 172.2294 -9.3165 172.2125 -9.3346 9.0427 -172.5045 173.4023 -7.9297 7.9412 -173.3907 8.0343 -173.314 173.3311 -8.0172 176.5712 -3.4944 -0.251 179.6834 -176.9119 3.1597 -0.2281 179.8435 176.5885 -3.4804 -0.2501 179.681 -176.9264 3.1437 -0.2272 179.8429 -179.5389 0.8556 -0.3819 -179.9874 178.988 -0.8044 -0.0938 -179.8861 -179.5221 0.8771 -0.3834 -179.9842 178.9714 -0.8235 -0.0906 -179.8856 0.5505 -179.8387 -179.3845 0.2262 0.55 -179.8439 -179.3819 0.2243 0.3963 -179.8082 -179.6744 0.1211 0.3935 -179.8085 -179.6758 0.1223</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">249</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 25651 NPrTT= 132032 LenC2= 17749 LenP2D= 52879.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 354 RedAO= T EigKep= 5.34D-04 NBF= 354</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 249</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="141">0.00552 0.00817 0.00923 0.01116 0.01319 0.01544 0.01546 0.01766 0.01774 0.01791 0.01834 0.01837 0.01842 0.01858 0.01867 0.01868 0.01888 0.01891 0.01906 0.01918 0.01921 0.01934 0.01961 0.01974 0.01980 0.01990 0.01990 0.01991 0.01999 0.02006 0.02006 0.02010 0.02035 0.02059 0.02084 0.02116 0.02120 0.02122 0.02132 0.02138 0.02143 0.02146 0.02148 0.02215 0.04617 0.04916 0.14285 0.15960 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16014 0.16045 0.21503 0.22000 0.22013 0.22024 0.22532 0.22966 0.23307 0.23995 0.24240 0.24638 0.24964 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.25028 0.25077 0.25321 0.25843 0.28744 0.29568 0.34201 0.34307 0.34556 0.34573 0.34581 0.34670 0.35052 0.35094 0.38631 0.40896 0.41208 0.41237 0.41421 0.41782 0.42627 0.42708 0.43946 0.44104 0.44259 0.44583 0.44598 0.44618 0.45402 0.45508 0.45869 0.46112 0.46204 0.46240 0.46246 0.46259 0.46262 0.46263 0.46292 0.46303 0.46558 0.46872 0.46916 0.47151 0.47467 0.47699 0.47751 0.48132 0.48136 0.48633 0.49192 0.49568 0.49665 0.49793 0.50893 0.54067 0.62921</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18912649D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088074 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000055</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000069 0.000016 0.003238 0.000881</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.479959e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">14 15 16 26 40 17 27 41 26 28 27 29 26 30 27 31 28 30 29 31 28 42 43 29 44 45 30 46 47 31 48 49 18 20 19 21 22 24 23 25 22 32 23 33 24 34 25 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8449 1.845 1.4157 1.3847 1.0238 1.4157 1.3846 1.0238 1.3781 1.3693 1.3781 1.3693 1.3663 1.3779 1.3663 1.3779 1.3754 1.369 1.3754 1.369 1.3717 1.0162 1.0164 1.3717 1.0164 1.0162 1.371 1.0164 1.0163 1.371 1.0163 1.0164 1.4147 1.4142 1.4148 1.4142 1.423 1.4227 1.423 1.4226 1.4084 1.0949 1.4083 1.0949 1.4087 1.0951 1.4087 1.0951 1.0975 1.0975 1.0908 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">14 16 16 26 17 17 27 26 27 26 27 28 29 28 28 42 29 29 44 30 30 46 31 31 48 1 1 18 1 1 19 2 2 22 3 3 23 14 14 22 15 15 23 14 14 24 15 15 25 16 16 18 17 17 19 16 16 20 17 17 21 2 2 4 3 3 5 4 4 8 5 5 9 6 6 8 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 3 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">15 26 40 40 27 41 41 28 29 30 31 30 31 42 43 43 44 45 45 46 47 47 48 49 49 18 20 20 19 21 21 22 24 24 23 25 25 22 32 32 23 33 33 24 34 34 25 35 35 18 36 36 19 37 37 20 38 38 21 39 39 4 6 6 5 7 7 8 10 10 9 11 11 8 12 12 9 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">102.1246 131.7958 116.7199 111.4838 131.7999 116.7159 111.4837 114.4111 114.4115 114.0773 114.0774 113.9392 113.9375 119.2503 119.0253 121.7239 119.0243 119.2496 121.7257 119.058 119.2927 121.6489 119.2894 119.0591 121.651 118.4691 122.0412 119.4045 118.4331 122.0792 119.4034 117.0124 123.9264 119.0607 117.0096 123.9339 119.056 120.053 119.9856 119.9596 120.0518 119.9953 119.9511 120.9499 119.6683 119.3802 120.949 119.6745 119.3747 120.7043 119.9415 119.3504 120.7085 119.9402 119.3474 119.817 118.7012 121.4782 119.8208 118.7068 121.4688 113.2298 121.1242 125.646 113.2292 121.1266 125.6441 125.7794 117.336 116.8846 125.7807 117.3372 116.8821 126.147 116.6472 117.2058 126.1487 116.6454 117.2059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">15 15 14 14 26 26 40 40 16 16 40 40 27 27 41 41 17 17 41 41 28 28 26 26 29 29 27 27 30 30 26 26 31 31 27 27 30 30 28 28 31 31 29 29 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 2 2 24 24 2 2 22 22 3 3 25 25 3 3 23 23 14 14 32 32 15 15 33 33 14 14 34 34 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">14 14 15 15 16 16 16 16 26 26 26 26 17 17 17 17 27 27 27 27 26 26 28 28 27 27 29 29 26 26 30 30 27 27 31 31 28 28 30 30 29 29 31 31 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">18 20 19 21 22 24 22 24 4 6 4 6 23 25 23 25 5 7 5 7 2 6 8 10 3 7 9 11 2 4 8 12 3 5 9 13 4 10 6 12 5 11 7 13 4 8 4 8 5 9 5 9 6 8 6 8 7 9 7 9 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 18 36 18 36 20 38 20 38 19 37 19 37 21 39 21 39 16 36 16 36 17 37 17 37 16 38 16 38 17 39 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">135.9672 -47.4115 136.5894 -46.772 179.875 -0.3682 -0.3898 179.3669 179.2964 -0.7329 -0.4494 179.5213 179.8336 -0.4199 -0.4304 179.3161 179.2793 -0.7566 -0.4673 179.4968 179.9366 -0.0326 -0.031 179.9541 179.9273 -0.0348 -0.0383 179.9486 -179.8885 0.0784 -0.0703 179.9088 -179.8705 0.0888 -0.0811 179.9002 0.038 -179.9472 0.0169 -179.9621 0.045 -179.9419 0.0197 -179.9614 0.1174 -179.8961 179.8911 -0.1224 179.8902 -0.1217 0.1099 -179.902 -179.9028 0.0783 -0.1415 179.8396 -0.1437 179.8393 -179.9031 0.0799 176.5662 -3.9149 -0.1463 179.3725 -177.3841 3.092 -0.7935 179.6826 176.5794 -3.9045 -0.1514 179.3647 -177.3891 3.0891 -0.7821 179.696 179.2497 -0.0308 -0.5193 -179.7999 179.8361 0.5149 -0.4118 -179.733 179.2437 -0.0377 -0.5157 -179.797 179.849 0.5277 -0.4094 -179.7307 0.8007 -179.9145 -178.7183 0.5665 0.7983 -179.9161 -178.7179 0.5677 1.0728 -179.6254 -179.4019 -0.1001 1.0628 -179.6351 -179.414</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.000377"
                                 y3="4.054102"
                                 z3="-0.005868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.861778"
                                 y3="0.66955"
                                 z3="0.713771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.867023"
                                 y3="0.674226"
                                 z3="-0.707161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.510976"
                                 y3="-0.967808"
                                 z3="0.590165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.51555"
                                 y3="-0.963568"
                                 z3="-0.579926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.477918"
                                 y3="-1.220771"
                                 z3="-0.753723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.47374"
                                 y3="-1.222425"
                                 z3="0.749542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.240678"
                                 y3="-2.939864"
                                 z3="-0.853453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.235825"
                                 y3="-2.941937"
                                 z3="0.853217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-8.139006"
                                 y3="-2.679293"
                                 z3="0.531416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="8.143145"
                                 y3="-2.675363"
                                 z3="-0.518104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.294518"
                                 y3="-3.091705"
                                 z3="-2.183732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.281331"
                                 y3="-3.099254"
                                 z3="2.170652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.377265"
                                 y3="2.976087"
                                 z3="0.190458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.378189"
                                 y3="2.9772"
                                 z3="-0.196666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.656464"
                                 y3="1.402122"
                                 z3="0.488969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.659923"
                                 y3="1.405409"
                                 z3="-0.487144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.29553"
                                 y3="3.284671"
                                 z3="1.198628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.301187"
                                 y3="3.288425"
                                 z3="-1.199719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.587751"
                                 y3="1.893629"
                                 z3="-0.665501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.585239"
                                 y3="1.893202"
                                 z3="0.658151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.440462"
                                 y3="2.504813"
                                 z3="1.34945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.447378"
                                 y3="2.509644"
                                 z3="-1.346469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.725516"
                                 y3="1.098508"
                                 z3="-0.518671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.724292"
                                 y3="1.099172"
                                 z3="0.51533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.263257"
                                 y3="-0.537833"
                                 z3="0.147852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.264944"
                                 y3="-0.535514"
                                 z3="-0.143899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.941433"
                                 y3="-2.177556"
                                 z3="0.071559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.942597"
                                 y3="-2.175584"
                                 z3="-0.063846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.020747"
                                 y3="-2.409576"
                                 z3="-1.234368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.013481"
                                 y3="-2.413251"
                                 z3="1.22856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.124594"
                                 y3="4.129242"
                                 z3="1.869437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.132977"
                                 y3="4.134166"
                                 z3="-1.869724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.86757"
                                 y3="1.659684"
                                 z3="-1.452645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.861423"
                                 y3="1.657143"
                                 z3="1.441309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.154835"
                                 y3="2.748484"
                                 z3="2.132968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.165381"
                                 y3="2.755308"
                                 z3="-2.126041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.880532"
                                 y3="0.25007"
                                 z3="-1.192381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.876615"
                                 y3="0.249508"
                                 z3="1.188099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.521366"
                                 y3="1.068878"
                                 z3="1.398225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.530731"
                                 y3="1.076461"
                                 z3="-1.385873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.729821"
                                 y3="-2.107004"
                                 z3="1.114543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.540254"
                                 y3="-3.49417"
                                 z3="0.093391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.541609"
                                 y3="-3.492024"
                                 z3="-0.080858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.737823"
                                 y3="-2.100435"
                                 z3="-1.094673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.59781"
                                 y3="-4.004142"
                                 z3="-2.487233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.359878"
                                 y3="-2.792306"
                                 z3="-2.413779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.344807"
                                 y3="-2.801381"
                                 z3="2.395045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.582228"
                                 y3="-4.013441"
                                 z3="2.471318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a46" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a49" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H18N12S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.33799999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,25,18,20,19,21,16,17,14,15,28,30,29,31,26,27,10,12,11,13,2,3,8,9,4,6,5,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,27.2,28.2,29.2,30.2/rA:49SNNN2N2N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2;s3;s14;s15;s14;s15;s16s18;s17s19;s16s20;s17s21;s2s4s6;s3s5s7;s4s8s10;s5s9s11;s6s8s12;s7s9s13;s18;s19;s20;s21;s22;s23;s24;s25;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
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                        <atomArray>
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                                 x3="2.371019"
                                 y3="3.260783"
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                                 y3="1.877469"
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                                 x3="1.617944"
                                 y3="1.87448"
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                                 id="a22"
                                 x3="-3.497909"
                                 y3="2.433235"
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                           </atom>
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                                 id="a23"
                                 x3="3.505985"
                                 y3="2.439561"
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                                 id="a24"
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                                 id="a25"
                                 x3="2.740025"
                                 y3="1.035993"
                                 z3="0.488495">
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                                 x3="-5.346767"
                                 y3="-0.599799"
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                                 y3="-0.598054"
                                 z3="-0.114675">
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                                 id="a28"
                                 x3="-7.026126"
                                 y3="-2.184268"
                                 z3="0.062245">
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                                 x3="7.027734"
                                 y3="-2.182144"
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                                 id="a30"
                                 x3="-5.306978"
                                 y3="-2.272096"
                                 z3="-1.464435">
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                                 y3="-2.275981"
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                                 x3="2.221495"
                                 y3="4.110247"
                                 z3="-1.901189">
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                                 y3="1.665008"
                                 z3="-1.439709">
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                                 x3="-4.224625"
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                           <bond atomRefs2="a3 a17" order="S"/>
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                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
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                        <formula concise="C18H18N12S"/>
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,25,18,20,19,21,16,17,14,15,28,30,29,31,26,27,10,12,11,13,2,3,8,9,4,6,5,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,27.2,28.2,29.2,30.2/rA:49SNNN2N2N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2;s3;s14;s15;s14;s15;s16s18;s17s19;s16s20;s17s21;s2s4s6;s3s5s7;s4s8s10;s5s9s11;s6s8s12;s7s9s13;s18;s19;s20;s21;s22;s23;s24;s25;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 6.099284 0.000000 6.099471 9.833311 0.000000 8.371835 2.306887 11.580204 0.000000 8.372120 11.578687 2.306865 13.111422 0.000000 7.136729 2.395838 9.703082 2.441446 11.219208 0.000000 7.137557 9.693888 2.395824 11.210031 2.441469 9.566332 0.000000 9.568914 4.128868 11.824519 2.443174 13.118002 2.449115 11.449707 0.000000 9.569686 11.815628 4.128842 13.109022 2.443177 11.451302 2.449128 13.091037 0.000000 10.689607 4.648047 13.513192 2.341259 14.858480 4.115341 12.977453 2.340846 14.664896 0.000000 10.689971 13.510520 4.648031 14.857211 2.341267 12.986397 4.115362 14.673725 2.340842 16.428125 0.000000 8.808866 4.731321 10.300834 4.106098 11.516066 2.339436 10.150752 2.338789 11.709589 4.677891 13.043860 0.000000 8.810067 10.284173 4.731292 11.497524 4.106108 10.143042 2.339423 11.698708 2.338806 13.024294 4.677904 10.655222 0.000000 1.844870 4.257240 6.808115 6.528732 8.956157 5.399462 7.412238 7.801770 9.832735 8.849475 11.193924 7.246956 8.770332 0.000000 1.845003 6.807592 4.257325 8.956144 6.528842 7.414905 5.399789 9.835023 7.802064 11.194231 8.849615 8.775008 7.247397 2.870094 0.000000 4.686772 1.415661 8.689591 3.692869 10.562668 3.036614 8.752607 5.219865 10.990727 6.025153 12.600437 5.275551 9.582807 2.843536 5.434892 0.000000 4.686941 8.689118 1.415703 10.563406 3.692910 8.759818 3.036717 10.997423 5.219951 12.602054 6.025206 9.595842 5.275655 5.435161 2.843583 7.475276 0.000000 2.809497 3.724018 7.969266 6.021710 10.060753 5.438708 8.322357 7.680411 10.730347 8.360221 12.253414 7.557017 9.431351 1.414726 4.059005 2.460742 6.604884 0.000000 2.809132 7.975584 3.724028 10.068308 6.021673 8.333438 5.438894 10.741397 7.680523 12.261759 8.360185 9.445455 7.557274 4.062878 1.414761 6.610981 2.460760 5.333295 0.000000 2.858643 3.772476 6.622820 5.864059 8.661199 4.323692 7.179654 6.771120 9.508823 8.099522 10.833598 5.961041 8.511275 1.414204 3.265044 2.449740 5.356385 2.442541 4.265976 0.000000 2.859233 6.614038 3.772601 8.652791 5.864291 7.175263 4.324126 9.503704 6.771553 10.825514 8.099813 8.510139 5.961602 3.260390 1.414150 5.348391 2.449777 4.255667 2.442511 3.486545 0.000000 4.130362 2.420555 8.831166 4.677496 10.808221 4.436126 8.947908 6.504556 11.277711 7.004346 12.915896 6.697114 9.820495 2.445530 5.197936 1.423041 7.529532 1.408373 6.473154 2.814406 5.198890 0.000000 4.130121 8.836716 2.420550 10.815494 4.677432 8.960509 4.436193 11.290361 6.504564 12.924341 7.004280 9.838185 6.697194 5.201007 2.445519 7.534862 1.423034 6.471165 1.408341 5.209869 2.814351 7.523295 0.000000 4.171090 2.505227 7.626028 4.477468 9.504199 2.966690 7.880024 5.400416 10.104576 6.693308 11.560887 4.820772 8.922030 2.456295 4.603015 1.422651 6.452113 2.833409 5.624492 1.408668 4.583238 2.452696 6.464410 0.000000 4.171554 7.618444 2.505309 9.497034 4.477679 7.878822 2.967067 10.102344 5.400780 11.554125 6.693569 8.925672 4.821201 4.599908 2.456272 6.445659 1.422602 5.614560 2.833351 4.586262 1.408706 6.453774 2.452589 5.571087 0.000000 7.147127 1.384673 10.307522 1.378093 11.905432 1.366333 10.082935 2.746532 12.055255 3.565956 13.721866 3.552289 10.562489 5.316774 7.663275 2.556230 9.271808 4.999024 8.733625 4.537825 7.409435 3.768254 9.477668 3.136045 8.258898 0.000000 7.147539 10.303812 1.384616 11.902748 1.378132 10.089007 1.366342 12.060603 2.746566 13.720063 3.566004 10.576807 3.552296 7.662453 5.316914 9.269181 2.556258 8.725122 4.999042 7.416589 4.538062 9.469005 3.768213 8.264157 3.136251 10.697412 0.000000 9.454325 3.542280 12.221467 1.369305 13.615770 2.743666 11.791000 1.375428 13.540179 1.371675 15.244445 3.557404 11.984657 7.626026 9.904562 4.848326 11.300114 7.258266 10.936928 6.796970 9.566858 5.957749 11.591374 5.388320 10.292204 2.309520 12.476750 0.000000 9.454780 12.217081 3.542226 13.612357 1.369278 11.797598 2.743669 13.546151 1.375443 15.241946 1.371694 12.001061 3.557421 9.903654 7.626184 11.297059 4.848358 10.927863 7.258252 9.574056 6.797269 11.581847 5.957678 10.297585 5.388580 12.476463 2.309535 14.054354 0.000000 8.451357 3.600290 10.573302 2.735099 11.919612 1.377937 10.340085 1.368971 12.043015 3.554194 13.541502 1.371014 10.773744 6.747752 8.626115 4.402326 9.743293 6.816166 9.466831 5.608813 8.340773 5.786116 9.993834 4.297362 8.916930 2.302555 10.869928 2.300856 12.415244 0.000000 8.452289 10.561927 3.600253 11.907666 2.735092 10.338351 1.377931 12.039214 1.368972 13.529398 3.554189 10.780331 1.371032 8.622951 6.748105 9.734468 4.402417 9.454774 6.816345 8.344452 5.609296 9.979603 5.786157 8.917042 4.297758 10.861617 2.302559 12.405916 2.300848 11.003402 0.000000 2.921303 4.592809 8.352517 6.841844 10.466847 6.473201 8.726236 8.648672 11.145986 9.157909 12.672312 8.630810 9.828901 2.179120 4.350737 3.451018 6.972060 1.094899 5.612523 3.436516 4.606633 2.173123 6.794804 3.928214 5.992540 5.927625 9.126678 8.130413 11.343372 7.846561 9.863205 0.000000 2.920736 8.363786 4.592701 10.479656 6.841633 8.741478 6.473316 11.161690 8.648658 12.686104 9.157671 9.846497 8.631026 4.357235 2.179267 6.982609 3.450978 5.616631 1.094913 4.618842 3.436561 6.801605 2.173014 6.005625 3.928168 9.140000 5.927521 11.357574 8.130231 9.879421 7.846656 5.841567 0.000000 2.998934 4.665966 5.908957 6.598230 7.944072 4.753197 6.694023 7.176864 8.971876 8.736222 10.124499 6.015837 8.215111 2.175432 2.931216 3.439484 4.702806 3.434693 3.642508 1.095142 3.268377 3.909533 4.470526 2.167343 4.163796 5.230783 6.772824 7.392318 8.916751 5.912243 7.896006 4.341539 3.989162 0.000000 2.999967 5.891904 4.666026 7.927313 6.598428 6.680730 4.753579 8.957947 7.177288 10.108105 8.736500 8.205036 6.016411 2.921886 2.175447 4.686702 3.439459 3.627103 3.434713 3.261482 1.095136 4.452678 3.909474 4.152602 2.167313 6.757048 5.230968 8.901010 7.392599 7.883400 5.912713 3.974089 4.341679 3.373173 0.000000 4.977044 2.632127 9.775009 4.622987 11.720807 4.942271 9.770117 6.732827 12.074799 6.857014 13.797479 7.271709 10.492215 3.435895 6.135656 2.188272 8.477366 2.168690 7.442180 3.911871 6.089831 1.097489 8.504678 3.449856 7.345124 4.007926 10.365200 5.976094 12.448691 6.217127 10.749566 2.493118 7.759953 5.006996 5.260566 0.000000 4.976616 9.784291 2.632069 11.732543 4.622807 9.787387 4.942240 12.092767 6.732703 13.810931 6.856814 10.515542 7.271672 6.140224 3.435880 8.485906 2.188259 7.442085 2.168636 6.102827 3.911823 8.507305 1.097496 7.358823 3.449762 10.378181 4.007796 12.463154 5.975894 10.769011 6.217048 7.754519 2.492905 5.279846 5.006944 9.503146 0.000000 5.044294 2.745286 7.786443 4.233497 9.524255 2.237933 7.988618 4.670935 10.080144 6.260173 11.485590 3.797717 8.968986 3.451503 5.237475 2.168921 6.734894 3.924066 6.111064 2.186056 5.150895 3.435166 6.802228 1.090781 5.940868 2.858269 8.355219 4.902212 10.269372 3.446303 8.955125 5.018846 6.504171 2.515640 4.815439 4.343748 7.631110 0.000000 5.044818 7.773608 2.745509 9.511246 4.233962 7.982559 2.238528 10.072552 4.671537 11.472719 6.260707 8.968390 3.798285 5.232459 3.451419 6.723966 2.168942 6.098278 3.924013 5.151333 2.185995 6.787386 3.435124 5.937245 1.090785 8.344576 2.858697 10.258181 4.902738 8.950123 3.446915 6.488642 5.018806 4.824389 2.515434 7.612639 4.343739 6.239793 0.000000 6.573714 1.023774 10.577178 2.324451 12.332065 3.253392 10.360161 4.562427 12.490448 4.556988 14.260952 5.538673 10.848484 4.770170 7.422174 2.086989 9.405807 3.952699 8.654726 4.536718 7.215616 2.546942 9.563827 3.393728 8.273283 2.000947 11.028835 3.688075 12.946233 4.302324 11.203554 4.636767 9.033594 5.508920 6.407884 2.307053 10.539394 3.753365 8.398218 0.000000 6.573614 10.580739 1.023774 12.337785 2.324402 10.373429 3.253372 12.504037 4.562380 14.268294 4.556950 10.869800 5.538633 7.424044 4.770144 9.409314 2.086983 8.650272 3.952587 7.226170 4.536748 9.560913 2.546858 8.283553 3.393739 11.036521 2.000895 12.955151 3.687997 11.219419 4.302271 9.023771 4.636486 6.426191 5.508908 10.532892 2.306905 8.414070 3.753555 11.352742 0.000000 10.827889 4.728678 13.941170 2.518712 15.340238 4.697016 13.374313 3.266150 15.116738 1.016248 16.947955 5.575850 13.384406 8.985693 11.442808 6.142917 12.979414 8.344062 12.576534 8.379680 11.074672 6.949718 13.298173 6.996042 11.872274 3.882010 14.158129 2.067972 15.727975 4.365032 13.937154 9.049268 12.996866 9.112164 10.292347 6.644775 14.220868 6.708779 11.788483 4.415390 14.724846 0.000000 11.518996 5.551202 14.081856 3.263357 15.336975 4.692730 13.514067 2.509645 15.098695 1.016356 16.824315 4.769368 13.504286 9.688458 11.948332 6.894705 13.231225 9.274894 12.967251 8.855429 11.563239 7.940510 13.574236 7.447353 12.222675 4.372237 14.247561 2.065746 15.679315 3.863221 14.012363 10.104906 13.395477 9.417061 10.882480 7.841184 14.430637 6.909088 12.115507 5.535506 14.818709 1.775376 0.000000 11.519444 14.077431 5.551166 15.333551 3.263348 13.521352 4.692717 15.105546 2.509604 16.821873 1.016353 13.522352 4.769343 11.947484 9.688613 13.228215 6.894744 12.958034 9.274866 11.570589 8.855737 13.564466 7.940439 12.228340 7.447619 14.247504 4.372260 15.679615 2.065750 14.022735 3.863181 13.380893 10.104686 10.898245 9.417362 14.415573 7.840977 12.127208 6.909619 14.809415 5.535454 17.342087 17.189212 0.000000 10.828069 13.941282 4.728677 15.342406 2.518725 13.386280 4.697045 15.129241 3.266147 16.951898 1.016245 13.407294 5.575864 11.443391 8.985771 12.980055 6.142962 12.569526 8.343971 11.083954 8.379909 13.291735 6.949632 11.880913 6.996259 14.163033 3.882064 15.734164 2.067979 13.952614 4.365028 12.984166 9.048946 10.309612 9.112379 14.209678 6.644557 11.803438 6.709275 14.720416 4.415368 17.491347 17.348625 1.775387 0.000000 9.812530 5.622731 11.060804 4.687728 12.152791 3.264706 10.850037 2.512198 12.271197 4.774051 13.565349 1.016410 11.255106 8.262466 9.736640 6.256703 10.431159 8.564391 10.365835 6.969620 9.448102 7.674267 10.700864 5.836997 9.795556 4.363817 11.276718 3.871872 12.576731 2.065529 11.401684 9.634319 10.766057 6.988728 9.156337 8.205370 11.342025 4.812233 9.796280 6.364726 11.608780 5.747228 4.646577 14.001909 13.932611 0.000000 8.174714 4.837443 9.447585 4.684968 10.687493 2.510123 9.436733 3.262991 11.020041 5.574439 12.256704 1.016322 10.102870 6.728301 8.033796 5.105372 8.762239 7.212118 8.611727 5.374581 7.817795 6.517041 8.962136 4.393285 8.184139 3.861681 9.774059 4.365664 11.228722 2.067870 10.120895 8.303899 8.999752 5.280269 7.617254 7.221585 9.596517 3.311641 8.283957 5.750759 9.972685 6.423708 5.741767 12.775824 12.575043 1.774839 0.000000 8.176015 9.428059 4.837353 10.665616 4.684927 9.425428 2.510047 11.005212 3.262985 12.233600 5.574423 10.098577 1.016320 8.028160 6.728739 8.746769 5.105415 8.596535 7.212370 7.817237 5.375129 8.942622 6.517087 8.178090 4.393663 9.756426 3.861619 11.208691 4.365640 10.110353 2.067850 8.981636 8.304147 7.625573 5.280852 9.571407 7.221524 8.281640 3.312088 9.948672 5.750662 12.548869 12.754065 5.741724 6.423689 10.739632 9.589555 0.000000 9.813752 11.043064 5.622710 12.132635 4.687756 10.841406 3.264702 12.258928 2.512236 13.543718 4.774089 11.254397 1.016407 9.731801 8.262906 10.417428 6.256808 10.351376 8.564641 9.448967 6.970180 10.682488 7.674343 9.791470 5.837422 11.261203 4.363842 12.558636 3.871918 11.394073 2.065554 10.748089 9.634522 9.166123 6.989308 11.317684 8.205324 9.796398 4.812789 11.586113 6.364695 13.907437 13.981755 4.646579 5.747265 11.795528 10.743443 1.774854 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1736753 0.0470969 0.0398909</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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 25651 NPrTT= 132032 LenC2= 17487 LenP2D= 52118.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 354 RedAO= T EigKep= 5.68D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49.</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">-1749.52438404533</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1749.61196964197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087585596641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.03251381325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.420544171280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.02450707796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008006735297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06358340561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039076327655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06827659619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004693190583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06859274699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316150802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06861113271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018385713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06862036741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009234698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06844422529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000176142114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06845524889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011023594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06845410552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001143364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06845548275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001377226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06845551601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06845551657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06845551666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.06845551666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1750.06845552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.743016329624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.707655133182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.409629470345e+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=      398844 IEndB=      398844 NGot=   939524096 MDV=   939267563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939267563 LenY=   939141806</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">-6.46049615e-03 -1.53673673e+00 6.07318910e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.000036332 0.047638525 -0.000116674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006507650 -0.004856500 -0.007297873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006562481 -0.004890989 0.007230939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668407 -0.005163787 -0.002936426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000687912 -0.005175832 0.002912852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337817 -0.002662044 -0.001301607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003344368 -0.002657726 0.001315050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003053459 0.003994234 0.000846728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003044206 0.003992037 -0.000842606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005642861 0.004513880 -0.005861433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005680078 0.004488256 0.005848165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003117412 0.002648375 0.008286778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003154446 0.002665656 -0.008291280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003591899 -0.005524450 0.002647676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606143 -0.005535944 -0.002627020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020787131 -0.005423541 0.009927252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020837228 -0.005394664 -0.009798806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005684169 0.005056403 0.007545188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005733456 0.005064091 -0.007501683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208915 -0.005094756 -0.004756024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175691 -0.005106315 0.004752247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001925146 -0.001615665 -0.001664873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001906717 -0.001610463 0.001678995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002953875 -0.011067806 -0.011864114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002985036 -0.011060721 0.011804732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013209197 -0.010706777 0.000673310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013209718 -0.010711021 -0.000635989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015830326 0.006825835 -0.001513605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015837880 0.006820050 0.001435714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011030164 0.010042327 0.010372202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011098781 0.010090687 -0.010235689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001951209 0.001360029 0.000563602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001948318 0.001369100 -0.000585815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001410339 0.000579670 -0.001052704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001417110 0.000570882 0.001049496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004563139 0.000077965 0.004042664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004581458 0.000088991 -0.004019954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068240 0.001318308 0.004620756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003070653 0.001325844 -0.004600516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002196382 -0.006825768 -0.005711748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002222884 -0.006848659 0.005658160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001195259 0.006702368 0.006438322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838857 -0.008130270 -0.004549519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869815 -0.008151425 0.004507771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237870 0.006730718 -0.006402663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006623741 -0.006326921 -0.001420161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006780314 0.006450274 -0.000713531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006775342 0.006452479 0.000702933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006619411 -0.006324938 0.001440784</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047638525</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007370688</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">-1750.08628361455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630376660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020152050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630376914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630385449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630388857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630389081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630389086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630389078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000082</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">-1750.08630389</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.742787484908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.661199804671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.386477893097e+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=      398844 IEndB=      398844 NGot=   939524096 MDV=   939267563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939267563 LenY=   939141806</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="354">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                     <array dataType="xsd:string" dictRef="x:label" size="354">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="354">-88.081062 -14.037422 -14.037304 -14.019114 -14.019028 -14.017894 -14.017806 -13.990024 -13.989920 -13.988827 -13.988724 -13.988002 -13.987906 -10.009071 -10.008975 -10.007928 -10.007830 -10.007594 -10.007482 -9.952808 -9.952640 -9.927782 -9.927733 -9.908246 -9.908144 -9.907830 -9.907719 -9.903698 -9.903559 -9.895489 -9.895390 -7.682355 -5.705788 -5.700502 -5.691434 -0.948429 -0.948325 -0.889026 -0.888917 -0.873800 -0.873706 -0.827890 -0.827755 -0.793779 -0.793196 -0.785534 -0.785247 -0.777301 -0.766835 -0.714580 -0.679954 -0.676560 -0.675883 -0.641778 -0.608347 -0.605956 -0.603544 -0.590140 -0.561844 -0.557802 -0.549176 -0.540589 -0.531167 -0.525625 -0.507821 -0.506499 -0.484407 -0.484094 -0.481282 -0.480740 -0.445111 -0.433798 -0.431756 -0.431145 -0.422973 -0.422675 -0.422374 -0.412475 -0.412373 -0.400506 -0.394541 -0.389873 -0.383204 -0.373848 -0.373290 -0.372098 -0.360195 -0.359946 -0.333617 -0.333524 -0.327758 -0.322499 -0.316309 -0.312704 -0.306581 -0.300993 -0.298745 -0.283374 -0.267561 -0.257655 -0.227037 -0.223352 -0.219001 -0.215905 -0.212927 -0.212812 -0.211023 -0.209703 -0.209615 -0.209085 -0.207591 -0.187190 -0.164724 -0.053538 -0.049197 -0.041921 -0.035040 -0.030472 -0.028238 -0.010049 -0.008786 0.034181 0.041444 0.065961 0.066217 0.067829 0.068483 0.074998 0.075285 0.086535 0.087619 0.102752 0.103258 0.107405 0.112212 0.113943 0.116025 0.116112 0.116647 0.148177 0.150590 0.153777 0.153960 0.155982 0.163338 0.170336 0.171313 0.177231 0.177617 0.180107 0.184793 0.191079 0.196596 0.217040 0.223397 0.230027 0.234150 0.235609 0.237494 0.238930 0.239475 0.252388 0.269721 0.270048 0.271749 0.272785 0.274698 0.278739 0.282595 0.283288 0.291763 0.292874 0.298782 0.308389 0.317471 0.319701 0.322548 0.322772 0.327790 0.330238 0.338240 0.339109 0.344967 0.347406 0.351088 0.351850 0.352410 0.356265 0.359840 0.363882 0.372740 0.373415 0.374449 0.378006 0.381763 0.382549 0.393728 0.395826 0.400297 0.401373 0.408581 0.410799 0.412107 0.415665 0.428487 0.429351 0.430595 0.436344 0.443097 0.445410 0.450795 0.451525 0.459176 0.463286 0.468582 0.473868 0.478421 0.478641 0.486692 0.487978 0.511708 0.512450 0.514053 0.526931 0.531950 0.534071 0.537514 0.548362 0.549918 0.552861 0.564077 0.572728 0.579482 0.585811 0.596582 0.601206 0.602899 0.610755 0.613339 0.624818 0.637921 0.641655 0.644590 0.648695 0.652923 0.662006 0.666121 0.673867 0.677109 0.702728 0.703957 0.726243 0.726375 0.733325 0.741772 0.747515 0.756109 0.766386 0.780440 0.787531 0.787737 0.806186 0.806945 0.827213 0.827918 0.838064 0.852016 0.862163 0.862450 0.872962 0.873845 0.893687 0.900876 0.919308 0.920349 0.926866 0.927293 0.931772 0.934183 0.939197 0.947254 0.962312 0.968031 0.974780 1.000101 1.008667 1.010180 1.044071 1.045415 1.052308 1.054380 1.086123 1.093687 1.099476 1.116295 1.131258 1.139055 1.195801 1.206372 1.248991 1.252880 1.280714 1.281993 1.308547 1.335157 1.345274 1.346124 1.368817 1.373186 1.389333 1.390488 1.440947 1.444604 1.467911 1.470526 1.482626 1.493372 1.523185 1.529138 5.157112 5.169737 5.275019 7.509816 22.290340 22.313176 22.421960 22.423613 22.452815 22.452912 22.458947 22.459527 22.556060 22.563330 22.579831 22.583141 22.635443 22.637779 22.699701 22.718326 22.784139 22.787716 31.449215 31.449344 31.458385 31.458471 31.486699 31.486804 31.524830 31.525197 31.542705 31.543052 31.565227 31.565825 191.774207</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="354">121.096025 22.044447 22.044448 22.045777 22.045778 22.045853 22.045853 22.045319 22.045320 22.045688 22.045688 22.045953 22.045954 15.957958 15.957959 15.958120 15.958120 15.957486 15.957486 15.957060 15.957062 15.955887 15.955887 15.954627 15.954628 15.955231 15.955233 15.954652 15.954672 15.953968 15.953984 18.392504 17.452183 17.460568 17.472761 1.806745 1.806745 1.922500 1.922522 1.949503 1.949485 1.945472 1.946952 2.004212 2.044338 2.084632 2.105431 1.736107 1.644166 1.856853 1.749143 1.606222 1.608700 1.933917 1.787586 1.791083 1.821399 1.916942 1.469383 1.484340 1.616888 1.617228 1.514903 1.629356 1.549035 1.503993 1.409586 1.439016 1.419810 1.420241 1.529915 1.767882 1.694357 1.698956 1.774760 1.796767 1.751903 1.166949 1.166957 1.421336 1.478625 1.477409 1.406397 1.296579 1.189709 1.491802 1.217808 1.216692 1.362651 1.362630 1.547232 1.190418 1.393884 1.752971 1.656020 1.580081 1.636309 1.669088 1.418258 1.553169 1.130656 1.154423 1.721880 1.737426 1.892493 1.893503 1.802758 1.891146 1.924523 1.775596 1.789290 1.612883 1.755081 1.714640 1.778961 1.378795 1.650297 1.945875 1.761591 1.878439 1.878075 1.983305 2.293531 1.445691 1.454343 1.343324 1.370256 1.341769 1.366690 2.272912 2.307406 1.515802 1.362219 1.682889 1.478038 1.482058 1.392261 1.315085 1.535157 1.276231 1.377562 1.892573 1.912996 1.564419 1.852928 1.599118 1.580483 1.946986 2.000780 1.820022 1.698124 1.578194 1.723526 1.103594 1.271629 1.640981 1.500967 1.371813 1.260946 1.170005 1.197879 2.044352 1.761117 1.598596 1.573133 1.494525 1.742470 1.359415 1.696455 1.665832 1.503002 1.598151 1.362665 1.482183 1.493655 1.532854 1.754008 1.671821 1.411945 1.347900 1.631940 1.383310 2.341193 1.729935 1.688018 1.430614 1.520990 1.993900 1.924532 2.050904 1.679232 1.792935 1.842543 1.809170 1.678672 1.998059 2.562475 2.333985 1.825316 1.852496 2.137367 2.007429 2.098478 1.921860 1.852906 2.024512 1.750185 1.860344 2.010370 2.045386 2.811842 2.796071 1.935089 2.082993 1.884748 2.212935 2.715261 2.539131 2.031569 1.994084 2.689666 3.456056 2.880475 2.062725 2.676110 2.120074 2.015195 3.622535 3.691594 2.148619 2.453653 2.144613 2.128469 2.119056 2.008626 1.989426 2.429193 2.840332 2.819203 3.070142 2.821104 2.129173 2.419743 2.528696 2.102070 2.186285 2.201052 1.958448 2.017366 2.475375 2.380471 2.194953 2.232247 2.274369 2.469274 2.560786 2.432219 2.570818 2.444606 2.616239 2.633331 2.779496 2.758092 2.633508 2.647426 2.662238 2.590890 2.862866 2.811428 2.769598 2.698884 2.653131 2.555378 3.075696 2.873848 3.167812 3.216492 2.698097 2.624683 2.856528 2.742019 2.800348 2.963932 2.903162 2.767009 2.823292 2.837442 2.906408 2.745172 2.833660 2.969686 3.046618 2.735285 2.704856 2.797968 2.621206 2.641253 2.575419 2.631900 2.777089 2.836602 3.550903 3.466708 2.762598 3.093536 3.582352 3.519263 3.758049 3.606536 2.882160 2.873640 3.753978 3.780140 3.685331 3.762098 3.820808 3.931601 3.551330 3.589994 13.842981 13.878731 13.871679 29.807383 57.408465 57.406416 57.394679 57.394443 57.398165 57.398166 57.398892 57.398853 57.407625 57.408852 57.407740 57.409177 57.392743 57.392025 57.396136 57.398279 57.383051 57.383202 80.071351 80.071343 80.073716 80.073716 80.073152 80.073149 80.075181 80.074971 80.071090 80.071062 80.070897 80.070944 495.323670</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.742787484908D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7066.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-30T03:26:41.000+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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C 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="49">0.296059 -0.434309 -0.434341 -0.172390 -0.172383 -0.173072 -0.172979 -0.144634 -0.144637 -0.579358 -0.579355 -0.579578 -0.579505 -0.270636 -0.270205 0.459108 0.459224 -0.254200 -0.254424 -0.173921 -0.173236 -0.456886 -0.456945 -0.311586 -0.311884 0.108138 0.108016 0.049922 0.049893 0.086075 0.085961 0.255202 0.255044 0.261212 0.261199 0.232363 0.232375 0.307527 0.307397 0.328509 0.328466 0.327742 0.328248 0.328214 0.327710 0.330375 0.328122 0.328068 0.330295</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.33799999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,25,18,20,19,21,16,17,14,15,28,30,29,31,26,27,10,12,11,13,2,3,8,9,4,6,5,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,27.2,28.2,29.2,30.2/rA:49SNNN2N2N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2;s3;s14;s15;s14;s15;s16s18;s17s19;s16s20;s17s21;s2s4s6;s3s5s7;s4s8s10;s5s9s11;s6s8s12;s7s9s13;s18;s19;s20;s21;s22;s23;s24;s25;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246298</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jan-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H18N12S)]</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="S"
                        id="a1"
                        x3="-0.00054"
                        y3="4.14192"
                        z3="-0.00586"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.85711"
                        y3="0.53042"
                        z3="0.75043"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.86171"
                        y3="0.53434"
                        z3="-0.74575"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.51943"
                        y3="-1.0671"
                        z3="0.67068"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.52402"
                        y3="-1.06299"
                        z3="-0.66271"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.69127"
                        y3="-1.15408"
                        z3="-0.94515"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.68695"
                        y3="-1.15643"
                        z3="0.94266"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.46869"
                        y3="-2.83766"
                        z3="-1.01207"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.4647"
                        y3="-2.83953"
                        z3="1.01345"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-8.19271"
                        y3="-2.70129"
                        z3="0.56551"/>
                  <atom elementType="N"
                        id="a11"
                        x3="8.19721"
                        y3="-2.69706"
                        z3="-0.55423"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.69418"
                        y3="-2.87008"
                        z3="-2.53522"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.68187"
                        y3="-2.87793"
                        z3="2.52674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4187"
                        y3="2.98206"
                        z3="0.21107"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.41919"
                        y3="2.9828"
                        z3="-0.21763"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6996"
                        y3="1.31276"
                        z3="0.52193"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.70255"
                        y3="1.31542"
                        z3="-0.52109"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.36405"
                        y3="3.25537"
                        z3="1.22747"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.37102"
                        y3="3.26078"
                        z3="-1.22674"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.62275"
                        y3="1.87747"
                        z3="-0.64812"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.61794"
                        y3="1.87448"
                        z3="0.63791"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.49791"
                        y3="2.43324"
                        z3="1.37568"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.50599"
                        y3="2.43956"
                        z3="-1.37121"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.74354"
                        y3="1.03797"
                        z3="-0.49512"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.74003"
                        y3="1.03599"
                        z3="0.4885"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.34677"
                        y3="-0.5998"
                        z3="0.11784"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.34812"
                        y3="-0.59805"
                        z3="-0.11468"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.02613"
                        y3="-2.18427"
                        z3="0.06225"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.02773"
                        y3="-2.18214"
                        z3="-0.05551"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.30698"
                        y3="-2.2721"
                        z3="-1.46444"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.3003"
                        y3="-2.27598"
                        z3="1.46141"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.21024"
                        y3="4.10197"
                        z3="1.90454"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.22149"
                        y3="4.11025"
                        z3="-1.90119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.8964"
                        y3="1.66501"
                        z3="-1.43971"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.88653"
                        y3="1.65815"
                        z3="1.42376"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.22462"
                        y3="2.65666"
                        z3="2.16716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2377"
                        y3="2.66663"
                        z3="-2.15704"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.90622"
                        y3="0.18023"
                        z3="-1.14904"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.89862"
                        y3="0.1755"
                        z3="1.13981"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.46598"
                        y3="0.82299"
                        z3="1.51971"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.47493"
                        y3="0.8301"
                        z3="-1.51034"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.63644"
                        y3="-2.24584"
                        z3="1.35824"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.59248"
                        y3="-3.52924"
                        z3="0.1323"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.59486"
                        y3="-3.52641"
                        z3="-0.12177"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.64507"
                        y3="-2.23873"
                        z3="-1.34298"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.11777"
                        y3="-3.69661"
                        z3="-2.94813"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.83115"
                        y3="-2.47506"
                        z3="-2.89859"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.81671"
                        y3="-2.48446"
                        z3="2.88672"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.10351"
                        y3="-3.70572"
                        z3="2.93912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
               </bondArray>
               <formula concise="C18H18N12S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.33799999999974</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/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,25,18,20,19,21,16,17,14,15,28,30,29,31,26,27,10,12,11,13,2,3,8,9,4,6,5,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,27.2,28.2,29.2,30.2/rA:49SNNN2N2N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2;s3;s14;s15;s14;s15;s16s18;s17s19;s16s20;s17s21;s2s4s6;s3s5s7;s4s8s10;s5s9s11;s6s8s12;s7s9s13;s18;s19;s20;s21;s22;s23;s24;s25;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;/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-11550.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=000246298-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246298</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 14 14 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="49">0 2 2 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000120 0.000034 0.043882 0.013513</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.155357e-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">2781.8481831839</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">828</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.000535"
                                 y3="4.141923"
                                 z3="-0.005859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.857111"
                                 y3="0.530418"
                                 z3="0.750428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.861708"
                                 y3="0.534335"
                                 z3="-0.745754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.519427"
                                 y3="-1.067103"
                                 z3="0.670682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.524017"
                                 y3="-1.062993"
                                 z3="-0.66271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.691265"
                                 y3="-1.154083"
                                 z3="-0.945151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.686947"
                                 y3="-1.156429"
                                 z3="0.942661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.468692"
                                 y3="-2.837662"
                                 z3="-1.012067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.464697"
                                 y3="-2.839529"
                                 z3="1.01345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-8.192705"
                                 y3="-2.701293"
                                 z3="0.565508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="8.197215"
                                 y3="-2.697058"
                                 z3="-0.55423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.694179"
                                 y3="-2.870079"
                                 z3="-2.535217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.681867"
                                 y3="-2.877927"
                                 z3="2.526744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.418703"
                                 y3="2.982059"
                                 z3="0.211073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.419193"
                                 y3="2.982802"
                                 z3="-0.217627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.699603"
                                 y3="1.312759"
                                 z3="0.521926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.70255"
                                 y3="1.315421"
                                 z3="-0.52109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.364047"
                                 y3="3.255372"
                                 z3="1.227474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.371019"
                                 y3="3.260783"
                                 z3="-1.226736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.622751"
                                 y3="1.877469"
                                 z3="-0.648124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.617944"
                                 y3="1.87448"
                                 z3="0.63791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.497909"
                                 y3="2.433235"
                                 z3="1.375681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.505985"
                                 y3="2.439561"
                                 z3="-1.371208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.743543"
                                 y3="1.03797"
                                 z3="-0.495117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.740025"
                                 y3="1.035993"
                                 z3="0.488495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.346767"
                                 y3="-0.599799"
                                 z3="0.117841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.348118"
                                 y3="-0.598054"
                                 z3="-0.114675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.026126"
                                 y3="-2.184268"
                                 z3="0.062245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.027734"
                                 y3="-2.182144"
                                 z3="-0.05551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.306978"
                                 y3="-2.272096"
                                 z3="-1.464435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.300296"
                                 y3="-2.275981"
                                 z3="1.461412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.21024"
                                 y3="4.101972"
                                 z3="1.904538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.221495"
                                 y3="4.110247"
                                 z3="-1.901189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.896398"
                                 y3="1.665008"
                                 z3="-1.439709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.886527"
                                 y3="1.658151"
                                 z3="1.423756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.224625"
                                 y3="2.656663"
                                 z3="2.167164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.237701"
                                 y3="2.666629"
                                 z3="-2.157039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.906218"
                                 y3="0.180225"
                                 z3="-1.149039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.898622"
                                 y3="0.1755"
                                 z3="1.13981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.465975"
                                 y3="0.822992"
                                 z3="1.519713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.474934"
                                 y3="0.830099"
                                 z3="-1.510339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.636443"
                                 y3="-2.24584"
                                 z3="1.358237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.592476"
                                 y3="-3.529238"
                                 z3="0.132302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.594857"
                                 y3="-3.526413"
                                 z3="-0.121766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.645067"
                                 y3="-2.238731"
                                 z3="-1.342976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.11777"
                                 y3="-3.696614"
                                 z3="-2.948133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.831146"
                                 y3="-2.475058"
                                 z3="-2.898594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.816706"
                                 y3="-2.484455"
                                 z3="2.886719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.103512"
                                 y3="-3.705721"
                                 z3="2.939123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a46" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a49" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H18N12S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.33799999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,25,18,20,19,21,16,17,14,15,28,30,29,31,26,27,10,12,11,13,2,3,8,9,4,6,5,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,27.2,28.2,29.2,30.2/rA:49SNNN2N2N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2;s3;s14;s15;s14;s15;s16s18;s17s19;s16s20;s17s21;s2s4s6;s3s5s7;s4s8s10;s5s9s11;s6s8s12;s7s9s13;s18;s19;s20;s21;s22;s23;s24;s25;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 6.099284 0.000000 6.099471 9.833312 0.000000 8.371834 2.306887 11.580204 0.000000 8.372119 11.578687 2.306865 13.111422 0.000000 7.136729 2.395837 9.703082 2.441446 11.219208 0.000000 7.137556 9.693887 2.395823 11.210030 2.441469 9.566332 0.000000 9.568914 4.128867 11.824519 2.443174 13.118002 2.449115 11.449707 0.000000 9.569686 11.815628 4.128841 13.109022 2.443176 11.451303 2.449129 13.091038 0.000000 10.689608 4.648047 13.513193 2.341260 14.858481 4.115341 12.977453 2.340846 14.664897 0.000000 10.689971 13.510520 4.648031 14.857211 2.341266 12.986397 4.115362 14.673725 2.340841 16.428126 0.000000 8.808866 4.731320 10.300834 4.106098 11.516065 2.339436 10.150752 2.338789 11.709589 4.677891 13.043860 0.000000 8.810066 10.284173 4.731291 11.497523 4.106108 10.143042 2.339423 11.698708 2.338807 13.024295 4.677904 10.655222 0.000000 1.844870 4.257241 6.808115 6.528732 8.956157 5.399462 7.412238 7.801770 9.832736 8.849476 11.193924 7.246956 8.770332 0.000000 1.845003 6.807592 4.257325 8.956144 6.528842 7.414904 5.399789 9.835022 7.802064 11.194232 8.849615 8.775007 7.247397 2.870094 0.000000 4.686772 1.415661 8.689592 3.692869 10.562669 3.036613 8.752607 5.219864 10.990727 6.025154 12.600437 5.275551 9.582807 2.843536 5.434892 0.000000 4.686941 8.689119 1.415704 10.563406 3.692910 8.759818 3.036716 10.997423 5.219950 12.602055 6.025205 9.595842 5.275654 5.435161 2.843584 7.475276 0.000000 2.809497 3.724019 7.969266 6.021710 10.060753 5.438707 8.322357 7.680411 10.730347 8.360222 12.253414 7.557017 9.431350 1.414725 4.059004 2.460742 6.604883 0.000000 2.809131 7.975584 3.724029 10.068308 6.021674 8.333438 5.438894 10.741397 7.680523 12.261760 8.360185 9.445455 7.557274 4.062878 1.414760 6.610981 2.460761 5.333294 0.000000 2.858643 3.772476 6.622820 5.864059 8.661198 4.323692 7.179653 6.771119 9.508823 8.099522 10.833598 5.961040 8.511274 1.414204 3.265044 2.449741 5.356386 2.442541 4.265976 0.000000 2.859233 6.614038 3.772601 8.652791 5.864291 7.175263 4.324126 9.503704 6.771553 10.825515 8.099813 8.510139 5.961601 3.260390 1.414151 5.348391 2.449778 4.255667 2.442512 3.486545 0.000000 4.130362 2.420554 8.831167 4.677495 10.808221 4.436126 8.947908 6.504556 11.277711 7.004346 12.915897 6.697113 9.820495 2.445530 5.197937 1.423041 7.529532 1.408374 6.473154 2.814406 5.198891 0.000000 4.130121 8.836716 2.420550 10.815493 4.677432 8.960508 4.436193 11.290361 6.504565 12.924341 7.004281 9.838185 6.697194 5.201007 2.445519 7.534861 1.423035 6.471165 1.408341 5.209869 2.814351 7.523295 0.000000 4.171090 2.505227 7.626028 4.477468 9.504199 2.966690 7.880024 5.400416 10.104576 6.693309 11.560887 4.820771 8.922029 2.456295 4.603015 1.422651 6.452114 2.833409 5.624492 1.408668 4.583238 2.452696 6.464410 0.000000 4.171553 7.618444 2.505308 9.497034 4.477679 7.878823 2.967067 10.102344 5.400781 11.554126 6.693569 8.925672 4.821201 4.599908 2.456272 6.445659 1.422602 5.614560 2.833350 4.586262 1.408705 6.453774 2.452589 5.571087 0.000000 7.147127 1.384673 10.307522 1.378092 11.905432 1.366333 10.082935 2.746532 12.055256 3.565957 13.721867 3.552289 10.562489 5.316774 7.663275 2.556230 9.271809 4.999025 8.733625 4.537825 7.409435 3.768253 9.477668 3.136045 8.258899 0.000000 7.147539 10.303812 1.384616 11.902748 1.378132 10.089007 1.366342 12.060603 2.746566 13.720064 3.566003 10.576807 3.552296 7.662453 5.316915 9.269181 2.556258 8.725121 4.999042 7.416589 4.538062 9.469006 3.768214 8.264157 3.136251 10.697412 0.000000 9.454325 3.542279 12.221467 1.369305 13.615770 2.743666 11.790999 1.375428 13.540180 1.371676 15.244445 3.557404 11.984658 7.626026 9.904562 4.848325 11.300115 7.258266 10.936928 6.796969 9.566858 5.957748 11.591374 5.388320 10.292205 2.309519 12.476750 0.000000 9.454779 12.217081 3.542226 13.612356 1.369278 11.797598 2.743669 13.546151 1.375442 15.241947 1.371694 12.001060 3.557421 9.903654 7.626184 11.297059 4.848358 10.927862 7.258252 9.574056 6.797268 11.581848 5.957679 10.297584 5.388580 12.476463 2.309535 14.054353 0.000000 8.451356 3.600289 10.573303 2.735099 11.919611 1.377937 10.340085 1.368971 12.043016 3.554195 13.541503 1.371014 10.773744 6.747752 8.626115 4.402325 9.743294 6.816166 9.466831 5.608813 8.340773 5.786115 9.993834 4.297361 8.916930 2.302555 10.869928 2.300855 12.415244 0.000000 8.452289 10.561926 3.600252 11.907665 2.735092 10.338351 1.377932 12.039214 1.368973 13.529398 3.554189 10.780331 1.371031 8.622951 6.748106 9.734468 4.402417 9.454774 6.816345 8.344451 5.609296 9.979603 5.786158 8.917041 4.297758 10.861617 2.302559 12.405916 2.300848 11.003402 0.000000 2.921303 4.592809 8.352516 6.841844 10.466846 6.473201 8.726235 8.648671 11.145986 9.157909 12.672311 8.630809 9.828900 2.179119 4.350737 3.451018 6.972060 1.094899 5.612523 3.436516 4.606632 2.173123 6.794803 3.928214 5.992539 5.927625 9.126677 8.130413 11.343371 7.846560 9.863204 0.000000 2.920736 8.363786 4.592701 10.479656 6.841633 8.741478 6.473315 11.161690 8.648657 12.686104 9.157671 9.846496 8.631025 4.357235 2.179266 6.982609 3.450978 5.616631 1.094912 4.618841 3.436561 6.801605 2.173013 6.005625 3.928168 9.140000 5.927521 11.357574 8.130231 9.879421 7.846656 5.841567 0.000000 2.998934 4.665966 5.908958 6.598230 7.944072 4.753197 6.694022 7.176864 8.971876 8.736222 10.124500 6.015837 8.215111 2.175433 2.931216 3.439484 4.702807 3.434693 3.642509 1.095142 3.268378 3.909534 4.470526 2.167343 4.163797 5.230784 6.772824 7.392317 8.916751 5.912243 7.896006 4.341539 3.989162 0.000000 2.999967 5.891904 4.666026 7.927313 6.598428 6.680729 4.753578 8.957947 7.177288 10.108105 8.736500 8.205036 6.016410 2.921886 2.175447 4.686703 3.439459 3.627103 3.434713 3.261482 1.095136 4.452678 3.909474 4.152602 2.167314 6.757049 5.230968 8.901010 7.392599 7.883400 5.912713 3.974088 4.341679 3.373174 0.000000 4.977044 2.632128 9.775010 4.622987 11.720808 4.942271 9.770117 6.732827 12.074800 6.857015 13.797479 7.271709 10.492215 3.435895 6.135656 2.188272 8.477367 2.168691 7.442180 3.911871 6.089831 1.097489 8.504678 3.449857 7.345124 4.007926 10.365200 5.976094 12.448691 6.217127 10.749567 2.493118 7.759953 5.006996 5.260566 0.000000 4.976617 9.784292 2.632069 11.732543 4.622807 9.787387 4.942240 12.092768 6.732703 13.810932 6.856813 10.515543 7.271672 6.140224 3.435880 8.485907 2.188259 7.442085 2.168637 6.102827 3.911824 8.507305 1.097496 7.358823 3.449762 10.378182 4.007796 12.463155 5.975894 10.769011 6.217048 7.754519 2.492906 5.279847 5.006944 9.503146 0.000000 5.044294 2.745286 7.786444 4.233496 9.524255 2.237932 7.988617 4.670934 10.080145 6.260173 11.485590 3.797716 8.968986 3.451504 5.237475 2.168921 6.734895 3.924066 6.111064 2.186056 5.150896 3.435166 6.802228 1.090781 5.940868 2.858269 8.355219 4.902212 10.269372 3.446303 8.955126 5.018846 6.504171 2.515640 4.815439 4.343748 7.631111 0.000000 5.044817 7.773608 2.745509 9.511245 4.233962 7.982558 2.238528 10.072551 4.671537 11.472720 6.260707 8.968389 3.798284 5.232458 3.451419 6.723965 2.168942 6.098277 3.924013 5.151332 2.185995 6.787386 3.435123 5.937244 1.090785 8.344576 2.858697 10.258181 4.902738 8.950122 3.446915 6.488641 5.018806 4.824389 2.515433 7.612639 4.343739 6.239793 0.000000 6.573713 1.023775 10.577178 2.324451 12.332065 3.253391 10.360160 4.562427 12.490448 4.556989 14.260952 5.538673 10.848484 4.770170 7.422174 2.086988 9.405807 3.952700 8.654726 4.536718 7.215616 2.546942 9.563827 3.393728 8.273283 2.000947 11.028835 3.688075 12.946232 4.302324 11.203554 4.636767 9.033593 5.508920 6.407884 2.307053 10.539394 3.753364 8.398217 0.000000 6.573614 10.580739 1.023774 12.337784 2.324403 10.373428 3.253371 12.504037 4.562380 14.268294 4.556950 10.869800 5.538633 7.424044 4.770144 9.409314 2.086983 8.650271 3.952587 7.226170 4.536747 9.560914 2.546858 8.283553 3.393738 11.036521 2.000895 12.955151 3.687997 11.219418 4.302271 9.023771 4.636486 6.426191 5.508908 10.532892 2.306905 8.414071 3.753555 11.352742 0.000000 10.827889 4.728677 13.941170 2.518712 15.340238 4.697016 13.374313 3.266150 15.116738 1.016248 16.947955 5.575850 13.384406 8.985693 11.442808 6.142917 12.979414 8.344063 12.576534 8.379680 11.074672 6.949718 13.298173 6.996042 11.872275 3.882010 14.158129 2.067972 15.727974 4.365032 13.937153 9.049268 12.996866 9.112164 10.292346 6.644775 14.220868 6.708778 11.788483 4.415390 14.724846 0.000000 11.518995 5.551202 14.081856 3.263356 15.336974 4.692730 13.514066 2.509645 15.098695 1.016355 16.824315 4.769368 13.504286 9.688458 11.948332 6.894704 13.231225 9.274894 12.967251 8.855428 11.563238 7.940509 13.574235 7.447353 12.222675 4.372236 14.247561 2.065746 15.679314 3.863220 14.012362 10.104906 13.395476 9.417060 10.882479 7.841183 14.430637 6.909087 12.115506 5.535506 14.818708 1.775376 0.000000 11.519443 14.077430 5.551165 15.333550 3.263347 13.521352 4.692717 15.105546 2.509603 16.821873 1.016353 13.522352 4.769343 11.947484 9.688613 13.228215 6.894743 12.958034 9.274866 11.570588 8.855736 13.564466 7.940439 12.228340 7.447619 14.247504 4.372259 15.679615 2.065750 14.022735 3.863181 13.380893 10.104685 10.898245 9.417361 14.415573 7.840977 12.127208 6.909618 14.809415 5.535454 17.342087 17.189211 0.000000 10.828068 13.941282 4.728676 15.342406 2.518725 13.386279 4.697045 15.129241 3.266147 16.951898 1.016246 13.407294 5.575864 11.443390 8.985771 12.980055 6.142961 12.569526 8.343971 11.083953 8.379909 13.291735 6.949631 11.880912 6.996258 14.163033 3.882064 15.734164 2.067979 13.952614 4.365028 12.984165 9.048945 10.309612 9.112378 14.209678 6.644556 11.803438 6.709275 14.720416 4.415368 17.491346 17.348624 1.775387 0.000000 9.812529 5.622730 11.060804 4.687728 12.152791 3.264706 10.850037 2.512198 12.271197 4.774051 13.565350 1.016410 11.255106 8.262466 9.736639 6.256702 10.431159 8.564391 10.365835 6.969620 9.448102 7.674266 10.700864 5.836996 9.795556 4.363817 11.276718 3.871871 12.576731 2.065529 11.401683 9.634318 10.766057 6.988728 9.156337 8.205370 11.342025 4.812233 9.796279 6.364726 11.608779 5.747228 4.646577 14.001909 13.932610 0.000000 8.174713 4.837443 9.447586 4.684968 10.687493 2.510123 9.436733 3.262992 11.020041 5.574440 12.256704 1.016322 10.102870 6.728301 8.033796 5.105372 8.762239 7.212118 8.611726 5.374580 7.817795 6.517040 8.962136 4.393284 8.184139 3.861681 9.774059 4.365664 11.228722 2.067870 10.120895 8.303899 8.999751 5.280269 7.617254 7.221585 9.596517 3.311640 8.283957 5.750760 9.972685 6.423708 5.741767 12.775824 12.575042 1.774839 0.000000 8.176015 9.428059 4.837353 10.665615 4.684926 9.425428 2.510047 11.005212 3.262985 12.233601 5.574423 10.098577 1.016320 8.028161 6.728739 8.746770 5.105414 8.596535 7.212370 7.817237 5.375129 8.942623 6.517087 8.178090 4.393663 9.756426 3.861618 11.208692 4.365639 10.110353 2.067849 8.981636 8.304147 7.625574 5.280852 9.571408 7.221523 8.281640 3.312088 9.948672 5.750661 12.548869 12.754065 5.741723 6.423688 10.739632 9.589556 0.000000 9.813752 11.043064 5.622710 12.132635 4.687755 10.841407 3.264702 12.258929 2.512236 13.543718 4.774088 11.254397 1.016407 9.731801 8.262906 10.417428 6.256807 10.351377 8.564641 9.448966 6.970180 10.682489 7.674343 9.791470 5.837422 11.261204 4.363841 12.558637 3.871917 11.394073 2.065553 10.748088 9.634521 9.166123 6.989308 11.317685 8.205324 9.796398 4.812790 11.586113 6.364694 13.907437 13.981755 4.646578 5.747264 11.795528 10.743444 1.774854 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18N12S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.000477"
                                 y3="4.079919"
                                 z3="0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.836788"
                                 y3="0.468587"
                                 z3="-0.871476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.841935"
                                 y3="0.472143"
                                 z3="0.86528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.500986"
                                 y3="-1.128452"
                                 z3="-0.830998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.505377"
                                 y3="-1.125669"
                                 z3="0.825473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.713483"
                                 y3="-1.213835"
                                 z3="0.829785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.708663"
                                 y3="-1.220687"
                                 z3="-0.824849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.492461"
                                 y3="-2.896921"
                                 z3="0.854689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.487184"
                                 y3="-2.904282"
                                 z3="-0.849435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="8.176783"
                                 y3="-2.762126"
                                 z3="-0.765327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-8.180326"
                                 y3="-2.760252"
                                 z3="0.760554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.756278"
                                 y3="-2.927844"
                                 z3="2.42142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.742423"
                                 y3="-2.94416"
                                 z3="-2.406431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.412176"
                                 y3="2.920111"
                                 z3="-0.250055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.414215"
                                 y3="2.920738"
                                 z3="0.248895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.685099"
                                 y3="1.250947"
                                 z3="-0.615309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.688909"
                                 y3="1.253213"
                                 z3="0.610966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.33195"
                                 y3="3.192371"
                                 z3="-1.289928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.340793"
                                 y3="3.19976"
                                 z3="1.280955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.637758"
                                 y3="1.816641"
                                 z3="0.605188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.633834"
                                 y3="1.811303"
                                 z3="-0.600072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.462002"
                                 y3="2.37031"
                                 z3="-1.46519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.471613"
                                 y3="2.378459"
                                 z3="1.454551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.754629"
                                 y3="0.977208"
                                 z3="0.425474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.751646"
                                 y3="0.972746"
                                 z3="-0.421832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.342276"
                                 y3="-0.660727"
                                 z3="-0.249825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.343553"
                                 y3="-0.661145"
                                 z3="0.247866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.02291"
                                 y3="-2.244741"
                                 z3="-0.233928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.023707"
                                 y3="-2.245692"
                                 z3="0.232343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.342177"
                                 y3="-2.331057"
                                 z3="1.335027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.334397"
                                 y3="-2.341027"
                                 z3="-1.326837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.161179"
                                 y3="4.03809"
                                 z3="-1.96402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.174809"
                                 y3="4.050099"
                                 z3="1.950436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.931316"
                                 y3="1.605001"
                                 z3="1.414807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.922076"
                                 y3="1.594161"
                                 z3="-1.403547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.168807"
                                 y3="2.592917"
                                 z3="-2.27473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.183674"
                                 y3="2.606339"
                                 z3="2.258005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.933695"
                                 y3="0.120317"
                                 z3="1.076225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.926124"
                                 y3="0.111405"
                                 z3="-1.067944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.426309"
                                 y3="0.76034"
                                 z3="-1.655988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.436087"
                                 y3="0.76872"
                                 z3="1.644471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.600605"
                                 y3="-2.307561"
                                 z3="-1.569382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.58739"
                                 y3="-3.589438"
                                 z3="-0.341141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.588355"
                                 y3="-3.590237"
                                 z3="0.339115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.608597"
                                 y3="-2.301043"
                                 z3="1.559595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.190195"
                                 y3="-3.753766"
                                 z3="2.82473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.90242"
                                 y3="-2.532568"
                                 z3="2.805599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.886559"
                                 y3="-2.550939"
                                 z3="-2.788241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.173951"
                                 y3="-3.772565"
                                 z3="-2.807197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a41" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a46" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a49" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H18N12S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.33799999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,25,18,20,19,21,16,17,14,15,28,30,29,31,26,27,10,12,11,13,2,3,8,9,4,6,5,7,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,27.2,28.2,29.2,30.2/rA:49SNNN2N2N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s1;s2;s3;s14;s15;s14;s15;s16s18;s17s19;s16s20;s17s21;s2s4s6;s3s5s7;s4s8s10;s5s9s11;s6s8s12;s7s9s13;s18;s19;s20;s21;s22;s23;s24;s25;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1736753 0.0470969 0.0398909</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= 25651 NPrTT= 132032 LenC2= 17487 LenP2D= 52118.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 354 RedAO= T EigKep= 5.68D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49.</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">-1749.55639183854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1749.64078197875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084390140206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.05566000164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.414878022892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.04429748057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011362521074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08252294109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038225460524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08644409995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003921158858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08677090935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326809404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08678627135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015361999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08628863031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000497641037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08629999945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011369132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08629770824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002291205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630055151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002843264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630062233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630062312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630062360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630062365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1750.08630062366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1750.08630062</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.742787485007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.661199784319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.386477815504e+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=      399424 IEndB=      399424 NGot=   939524096 MDV=   939266983</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939266983 LenY=   939141226</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523248 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= 540000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 9.87D+02 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 1.70D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 1.11D+00 6.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 1.20D-03 3.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 3.04D-07 3.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 2.38D-11 2.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 6.73D-15 8.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 746 with 150 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 359.10 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">489.270 -0.328 350.683 -64.480 0.118 237.350</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">754.825 -0.886 653.049 -182.422 0.408 493.562</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">PT7413.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-30T03:57:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-88.08106 -14.03742 -14.03731 -14.01912 -14.01903 -14.01789 -14.01781 -13.99003 -13.98992 -13.98883 -13.98872 -13.98800 -13.98791 -10.00907 -10.00898 -10.00793 -10.00783 -10.00760 -10.00749 -9.95281 -9.95264 -9.92778 -9.92773 -9.90825 -9.90814 -9.90783 -9.90772 -9.90370 -9.90356 -9.89549 -9.89539 -7.68235 -5.70579 -5.70050 -5.69143 -0.94843 -0.94833 -0.88903 -0.88892 -0.87380 -0.87371 -0.82789 -0.82776 -0.79378 -0.79320 -0.78554 -0.78525 -0.77730 -0.76683 -0.71458 -0.67996 -0.67656 -0.67588 -0.64178 -0.60835 -0.60596 -0.60355 -0.59014 -0.56185 -0.55780 -0.54918 -0.54059 -0.53117 -0.52563 -0.50782 -0.50650 -0.48441 -0.48409 -0.48128 -0.48074 -0.44511 -0.43380 -0.43176 -0.43115 -0.42297 -0.42268 -0.42237 -0.41248 -0.41238 -0.40051 -0.39454 -0.38987 -0.38321 -0.37385 -0.37329 -0.37210 -0.36020 -0.35995 -0.33362 -0.33352 -0.32776 -0.32250 -0.31631 -0.31271 -0.30658 -0.30099 -0.29875 -0.28337 -0.26756 -0.25766 -0.22704 -0.22335 -0.21900 -0.21591 -0.21293 -0.21281 -0.21102 -0.20971 -0.20962 -0.20909 -0.20759 -0.18719 -0.16472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.05354 -0.04920 -0.04192 -0.03504 -0.03047 -0.02824 -0.01005 -0.00879 0.03418 0.04145 0.06596 0.06621 0.06783 0.06848 0.07500 0.07528 0.08653 0.08762 0.10275 0.10326 0.10740 0.11221 0.11394 0.11602 0.11611 0.11665 0.14818 0.15059 0.15378 0.15396 0.15598 0.16334 0.17033 0.17131 0.17723 0.17761 0.18010 0.18479 0.19107 0.19659 0.21704 0.22339 0.23000 0.23414 0.23560 0.23748 0.23890 0.23945 0.25238 0.26971 0.27004 0.27174 0.27278 0.27470 0.27873 0.28259 0.28328 0.29175 0.29287 0.29878 0.30838 0.31747 0.31970 0.32255 0.32277 0.32778 0.33022 0.33823 0.33910 0.34496 0.34739 0.35109 0.35185 0.35241 0.35626 0.35984 0.36388 0.37275 0.37341 0.37445 0.37800 0.38177 0.38255 0.39373 0.39582 0.40030 0.40140 0.40858 0.41082 0.41210 0.41567 0.42847 0.42935 0.43059 0.43635 0.44310 0.44541 0.45079 0.45152 0.45918 0.46328 0.46857 0.47387 0.47842 0.47863 0.48669 0.48798 0.51171 0.51245 0.51405 0.52693 0.53195 0.53408 0.53752 0.54836 0.54992 0.55286 0.56408 0.57273 0.57948 0.58581 0.59658 0.60120 0.60289 0.61075 0.61333 0.62482 0.63792 0.64166 0.64458 0.64869 0.65292 0.66201 0.66612 0.67386 0.67710 0.70273 0.70395 0.72625 0.72637 0.73333 0.74177 0.74751 0.75610 0.76638 0.78044 0.78753 0.78774 0.80618 0.80694 0.82720 0.82791 0.83806 0.85201 0.86216 0.86245 0.87296 0.87384 0.89368 0.90087 0.91931 0.92035 0.92686 0.92729 0.93177 0.93418 0.93920 0.94725 0.96231 0.96804 0.97478 1.00010 1.00866 1.01017 1.04406 1.04541 1.05230 1.05436 1.08612 1.09369 1.09948 1.11629 1.13126 1.13906 1.19581 1.20638 1.24899 1.25288 1.28071 1.28199 1.30855 1.33516 1.34527 1.34612 1.36881 1.37318 1.38933 1.39049 1.44094 1.44459 1.46791 1.47053 1.48261 1.49336 1.52318 1.52913 5.15710 5.16974 5.27503 7.50982 22.29034 22.31318 22.42196 22.42361 22.45281 22.45291 22.45894 22.45952 22.55606 22.56333 22.57983 22.58314 22.63544 22.63778 22.69970 22.71833 22.78414 22.78772 31.44921 31.44934 31.45838 31.45847 31.48670 31.48680 31.52483 31.52519 31.54270 31.54305 31.56522 31.56582 191.77421</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C 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="49">0.230444 -0.420440 -0.420418 -0.167465 -0.167505 -0.159880 -0.159845 -0.139958 -0.140012 -0.590285 -0.590310 -0.588636 -0.588662 -0.238049 -0.237467 0.446375 0.446456 -0.249986 -0.250150 -0.163230 -0.162444 -0.448516 -0.448636 -0.325304 -0.325608 0.099672 0.099605 0.051820 0.051816 0.084125 0.084081 0.250536 0.250318 0.255934 0.255919 0.224796 0.224758 0.308562 0.308482 0.327008 0.326976 0.331214 0.332434 0.332406 0.331186 0.333026 0.330945 0.330921 0.332994</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.230444 -0.093432 -0.093442 -0.167465 -0.167505 -0.159880 -0.159845 -0.139958 -0.140012 0.073363 0.073282 0.075335 0.075253 -0.238049 -0.237467 0.446375 0.446456 0.000550 0.000167 0.092704 0.093475 -0.223720 -0.223878 -0.016742 -0.017127 0.099672 0.099605 0.051820 0.051816 0.084125 0.084081</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">6.69565391e-03 -1.71751422e+00 1.69157069e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.89269820e+02 -3.27867592e-01 3.50683500e+02 -6.44799835e+01 1.18294696e-01 2.37349667e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.0291 0.0011 0.0014 0.0015 1.6011 3.8393 9.9234 11.6590 16.4444</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">9.8409 11.6568 16.3750 35.5097 39.4602 43.2946 58.0049 74.5018 80.7701 114.8914 129.2220 178.3691 184.3309 185.0974 190.0923 190.8629 194.3556 211.0643 217.7367 243.4677 244.5244 304.7952 308.2414 323.5721 324.4754 330.9640 368.6472 407.6657 411.5886 432.1471 437.3720 464.6425 465.2004 475.3163 477.3050 478.5960 481.7784 509.8199 529.7912 539.9454 540.0686 541.6582 542.1061 556.6985 556.7643 588.5127 589.0402 626.2831 626.3108 656.7647 656.8998 663.3386 665.5590 707.1040 707.7346 715.4980 720.5185 720.8835 720.9139 729.4133 730.0255 794.5256 794.6192 821.3824 823.4923 825.9580 826.4897 852.7199 856.7098 900.6671 900.7216 935.9924 936.0524 943.0695 943.3712 992.5836 993.2756 995.2116 999.0954 1016.5014 1016.5926 1065.4278 1081.0973 1105.8346 1107.1859 1124.0726 1124.3949 1131.3605 1132.0082 1187.2433 1189.1428 1242.2210 1242.6602 1282.6453 1282.7307 1294.4879 1298.1441 1332.4810 1337.2488 1383.6357 1388.6091 1408.0694 1411.3795 1442.5418 1442.7888 1476.3727 1481.8084 1489.6820 1491.7191 1501.8082 1509.4226 1531.1181 1532.0322 1543.9505 1547.9890 1584.1395 1587.8365 1596.5930 1596.6433 1609.1237 1610.7812 1634.6850 1634.7616 3116.3597 3116.6021 3146.2758 3146.9032 3153.9244 3154.2028 3189.2711 3189.4107 3524.7391 3524.8214 3557.7482 3557.7884 3559.5017 3559.5976 3718.3328 3718.3833 3719.3576 3719.3968</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18N12S/c19-13-25-14(20)28-17(27-13)23-9-1-5-11(6-2-9)31-12-7-3-10(4-8-12)24-18-29-15(21)26-16(22)30-18/h1-8,23-24H,19-22H2">
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            </molecule>
         </module>
      </module>
   </module>
</module>
