<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257544</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.56314"
                        y3="1.01323"
                        z3="-1.83774"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.71759"
                        y3="-0.9889"
                        z3="-3.67343"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-5.7600"
                        y3="-1.73683"
                        z3="-1.13232"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="0.03494"
                        y3="-2.23309"
                        z3="1.41366"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="0.21178"
                        y3="-5.02264"
                        z3="0.90036"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="1.82528"
                        y3="-3.84504"
                        z3="2.92803"/>
                  <atom elementType="S"
                        id="a7"
                        x3="1.81221"
                        y3="2.87408"
                        z3="0.72821"/>
                  <atom elementType="S"
                        id="a8"
                        x3="-2.95827"
                        y3="0.28152"
                        z3="0.5510"/>
                  <atom elementType="S"
                        id="a9"
                        x3="3.94763"
                        y3="-2.11993"
                        z3="0.60176"/>
                  <atom elementType="S"
                        id="a10"
                        x3="-3.04216"
                        y3="-0.55421"
                        z3="-1.40947"/>
                  <atom elementType="S"
                        id="a11"
                        x3="2.37348"
                        y3="-3.41345"
                        z3="0.00393"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.91508"
                        y3="2.57119"
                        z3="2.13839"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.32923"
                        y3="4.12122"
                        z3="0.19206"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-4.30902"
                        y3="0.62087"
                        z3="0.8568"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-2.17261"
                        y3="-0.65072"
                        z3="1.29966"/>
                  <atom elementType="O"
                        id="a16"
                        x3="5.07232"
                        y3="-2.69999"
                        z3="-0.06358"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.84251"
                        y3="-1.97329"
                        z3="2.01714"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.12947"
                        y3="2.80081"
                        z3="0.26827"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.54526"
                        y3="1.56122"
                        z3="-0.1489"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.65244"
                        y3="1.68637"
                        z3="0.56387"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.87277"
                        y3="0.37225"
                        z3="0.50714"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.00857"
                        y3="1.66841"
                        z3="0.21201"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.50667"
                        y3="-0.65901"
                        z3="-0.19446"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.44684"
                        y3="3.91205"
                        z3="-0.36052"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.87054"
                        y3="1.72889"
                        z3="-1.49967"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.58569"
                        y3="2.78378"
                        z3="-0.41316"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.82064"
                        y3="-0.49375"
                        z3="-1.55161"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.80349"
                        y3="3.90428"
                        z3="-0.70079"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.49982"
                        y3="0.69846"
                        z3="-2.20506"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.7900"
                        y3="-0.5562"
                        z3="-1.97251"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.13153"
                        y3="-3.59427"
                        z3="1.35001"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.21412"
                        y3="0.81636"
                        z3="1.0787"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.64721"
                        y3="0.25431"
                        z3="1.58301"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.17019"
                        y3="4.79621"
                        z3="-0.58391"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.64605"
                        y3="2.67499"
                        z3="-2.00791"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.65263"
                        y3="2.78211"
                        z3="-0.6743"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.33197"
                        y3="-1.29506"
                        z3="-2.10238"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.25067"
                        y3="4.77394"
                        z3="-1.18526"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.75097"
                        y3="0.82904"
                        z3="-3.25865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
               </bondArray>
               <formula concise="C14H8Cl6O6S5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">637.1892000000003</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/C14H8Cl6O6S5/c15-13(16,17)27-30(23,24)11-5-1-3-9(7-11)29(21,22)10-4-2-6-12(8-10)31(25,26)28-14(18,19)20/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,25,26,27,20,21,18,19,22,23,30,31,1,2,3,4,5,6,12,13,14,15,16,17,10,11,7,8,9/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)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:39ClClClClClClSSSSSO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;s8;s9;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/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-7003.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=000257544.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">000257544</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 35 35 35 35 35 32 32 32 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 9 10 11 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">30 30 30 31 31 31 12 13 18 19 10 14 15 22 11 16 17 23 30 31 20 24 21 25 22 32 23 33 26 27 28 34 29 35 28 36 29 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7547 1.7566 1.7438 1.7491 1.7574 1.7419 1.446 1.4526 1.746 1.7408 2.1328 1.4259 1.4307 1.7147 2.1233 1.4297 1.4268 1.7212 1.8363 1.8404 1.3931 1.4008 1.3969 1.3995 1.4012 1.1019 1.3991 1.1056 1.4028 1.4028 1.3987 1.1011 1.3983 1.0972 1.3965 1.0984 1.3969 1.0986 1.0913 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">12 12 12 13 13 18 10 10 10 14 14 15 11 11 11 16 16 17 8 9 7 7 20 7 7 21 18 18 22 19 19 23 8 8 20 9 9 21 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27 1 1 1 2 2 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 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 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">13 18 19 18 19 19 14 15 22 15 22 22 16 17 23 17 23 23 30 31 20 24 24 21 25 25 22 32 32 23 33 33 20 26 26 21 27 27 28 34 34 29 35 35 28 36 36 29 37 37 26 38 38 27 39 39 2 3 10 3 10 10 5 6 11 6 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">120.9612 108.4617 107.665 106.3691 108.1582 103.9735 104.662 104.3168 99.0323 124.2677 111.9975 109.0464 101.8296 106.6955 101.355 124.1443 109.3064 110.6568 108.6453 110.7451 121.2388 118.7803 119.9287 120.266 119.5946 120.0518 120.0135 120.4986 119.4872 119.8731 119.9998 120.1184 119.7866 120.2197 119.9936 120.6438 119.3534 119.9813 120.2541 119.8353 119.9102 120.2128 120.1892 119.5924 119.9547 120.2881 119.7567 120.1146 120.2177 119.6625 119.8438 120.0678 120.0876 119.7552 120.1699 120.0704 108.2313 108.8722 113.2575 108.8267 104.9474 112.4872 108.2834 109.1928 111.9153 108.8576 104.2351 114.0771</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 13 13 19 19 12 12 13 13 18 18 14 15 22 10 10 14 14 15 15 16 17 23 11 11 16 16 17 17 8 8 8 9 9 9 7 7 24 24 7 7 20 20 7 7 25 25 7 7 21 21 18 18 32 32 19 19 33 33 8 8 20 20 9 9 21 21 18 18 34 34 19 19 35 35 22 22 36 36 23 23 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 22 22 22 22 22 22 11 11 11 23 23 23 23 23 23 30 30 30 31 31 31 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">20 24 20 24 20 24 21 25 21 25 21 25 30 30 30 20 26 20 26 20 26 31 31 31 21 27 21 27 21 27 1 2 3 4 5 6 22 32 22 32 28 34 28 34 23 33 23 33 29 35 29 35 8 26 8 26 9 27 9 27 28 36 28 36 29 37 29 37 26 38 26 38 27 39 27 39 24 38 24 38 25 39 25 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-52.0461 125.3254 176.3983 -6.2302 62.3314 -120.2971 11.6824 -164.9151 143.9553 -32.6422 -103.2611 80.1414 -0.7817 131.0881 -116.4796 -103.2146 76.909 146.8698 -33.0066 5.4343 -174.4421 145.992 14.5764 -101.2649 100.5177 -81.1679 -152.5103 25.8042 -12.3661 165.9483 52.4971 170.3492 -71.4863 79.9266 -163.2703 -44.6768 178.4239 -1.272 1.0823 -178.6137 -177.8079 1.9535 -0.4011 179.3602 -177.6381 1.2829 -1.0563 177.8647 177.8902 -1.2474 1.2853 -177.8523 178.8037 -1.3196 -1.4973 178.3794 178.7647 0.4608 -0.155 -178.4589 -179.2513 1.0092 0.8725 -178.867 -178.4159 0.7493 -0.0901 179.0751 -0.0452 179.6396 -179.8063 -0.1215 -0.9109 179.8567 178.2318 -1.0006 -0.1916 -179.8764 179.5493 -0.1355 0.314 179.5471 -178.8559 0.3773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 30381 NPrTT= 142442 LenC2= 21294 LenP2D= 57674.</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= 414 RedAO= T EigKep= 6.30D-04 NBF= 414</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414</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 22 out of a maximum of 202</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="111">0.00218 0.00524 0.00814 0.00866 0.00967 0.01401 0.01476 0.01762 0.01813 0.01872 0.01934 0.01979 0.02082 0.02088 0.02096 0.02104 0.02109 0.02118 0.02121 0.02122 0.02135 0.02209 0.02253 0.02313 0.03599 0.04259 0.09248 0.10242 0.11274 0.11497 0.11616 0.12419 0.12774 0.12937 0.13872 0.14573 0.15195 0.15573 0.15702 0.15941 0.15965 0.15988 0.15995 0.16000 0.16007 0.16007 0.16021 0.16295 0.17895 0.18552 0.19688 0.20614 0.21093 0.22020 0.22087 0.22951 0.23245 0.23492 0.23534 0.23554 0.23789 0.24037 0.24751 0.24851 0.24905 0.24989 0.25020 0.25180 0.25261 0.25695 0.26567 0.27378 0.27487 0.29405 0.29818 0.29953 0.30214 0.31018 0.31216 0.31461 0.32167 0.32794 0.33214 0.33480 0.33587 0.33833 0.33887 0.33991 0.34027 0.34664 0.34715 0.37684 0.41570 0.41638 0.42006 0.42793 0.45198 0.45426 0.45699 0.45852 0.46006 0.46125 0.46427 0.48118 0.54856 0.84850 0.94717 0.99727 1.05427 1.06123 1.07162</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40645979D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00164819 0.00000109 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000046 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">3.56208 3.56008 3.50014 3.55915 3.56092 3.49613 3.08407 3.08954 3.60587 3.60438 4.86628 3.07290 3.07168 3.58552 4.86388 3.07222 3.07013 3.58422 3.46988 3.47150 2.65100 2.65248 2.65109 2.65312 2.65201 2.07142 2.65158 2.07177 2.65450 2.65424 2.67376 2.07008 2.67349 2.06972 2.67311 2.06754 2.67373 2.06890 2.06730 2.06730 2.17635 1.86465 1.85578 1.85145 1.85763 1.83180 1.92638 1.81313 1.79507 2.14593 1.88022 1.87202 1.84036 1.92362 1.75158 2.14273 1.87564 1.88993 1.79847 1.79907 2.05664 2.05590 2.16861 2.04967 2.06222 2.16968 2.00289 2.14021 2.13864 2.00086 2.13456 2.14681 2.04539 2.06177 2.17519 2.05675 2.04969 2.17645 2.06417 2.09177 2.12663 2.06471 2.09446 2.12352 2.05691 2.10538 2.12062 2.05767 2.10233 2.12274 2.09828 2.09582 2.08906 2.09649 2.09664 2.09003 1.87876 1.88294 1.98231 1.90406 1.81950 1.99148 1.87901 1.88250 1.98736 1.90700 1.81452 1.98875 -0.47229 2.60365 -2.82714 0.24880 1.49356 -1.71369 0.37818 -2.70505 2.73114 -0.35209 -1.59395 1.60601 0.28955 2.62116 -1.71237 -1.57405 1.60924 2.67402 -0.42587 0.33158 -2.76831 2.41487 0.06847 -1.92169 1.53839 -1.62845 -2.82567 0.29067 -0.47728 2.63906 1.09359 3.13347 -1.07442 1.12333 -3.12022 -1.04602 3.09927 0.01402 0.02795 -3.05730 -3.08697 0.01767 -0.01562 3.08901 -3.11406 -0.01815 -0.03477 3.06115 3.10430 -0.00409 0.02542 -3.08297 -3.11818 -0.02128 -0.03287 3.06403 3.13288 0.01855 0.03733 -3.07701 3.09911 -0.01732 0.00260 -3.11383 -3.10835 0.00154 0.00608 3.11597 -0.00532 3.12809 -3.10918 0.02423 0.00214 -3.13163 3.10995 -0.02382 0.01139 -3.12205 3.12758 -0.00586 -0.01680 3.11699 -3.12630 0.00750</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">0.00003 -0.00001 0.00003 0.00001 0.00002 0.00003 -0.00003 0.00006 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00004 0.00005 0.00000 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00004 0.00002 0.00002 0.00000 0.00005 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00003 -0.00010 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00001 0.00008 0.00004 -0.00021 0.00034 0.00017 -0.00008 0.00008 0.00015 0.00007 -0.00037 -0.00004 0.00002 0.00020 0.00004 0.00000 -0.00002 0.00018 0.00014 0.00020 -0.00002 0.00009 0.00009 0.00001 0.00004 -0.00002 0.00012 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00011 -0.00002 0.00009 0.00003 -0.00001 -0.00026 0.00009 -0.00022 -0.00021 0.00009 0.00022 -0.00005 0.00022 0.00005 -0.00006 -0.00002 0.00002 -0.00021 0.00012 -0.00016 0.00014 -0.00015 0.00001 -0.00002 0.00007 -0.00003 -0.00002 -0.00012 0.00014 -0.00002 0.00013 -0.00010 0.00007 -0.00006 0.00001 -0.00013 0.00011 0.00001 0.00000 0.00009 -0.00010 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00015 -0.00013 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00013 0.00009 -0.00009 -0.00009 -0.00004 0.00015 0.00008 0.00007 -0.00019 -0.00009 0.00050 0.00068 0.00037 0.00054 0.00048 0.00065 -0.00003 -0.00051 0.00016 -0.00032 0.00007 -0.00041 -0.00016 -0.00014 -0.00034 -0.00069 -0.00096 -0.00079 -0.00105 -0.00104 -0.00130 0.00011 -0.00007 0.00018 0.00044 0.00032 0.00066 0.00054 0.00049 0.00037 -0.00009 -0.00007 -0.00006 0.00002 -0.00010 -0.00019 -0.00001 -0.00005 -0.00020 -0.00023 -0.00003 -0.00018 0.00016 0.00001 -0.00042 -0.00018 0.00009 0.00033 0.00042 0.00062 -0.00009 0.00011 -0.00017 0.00012 -0.00014 0.00014 -0.00017 -0.00004 -0.00042 -0.00029 0.00029 0.00027 0.00000 -0.00002 0.00013 0.00030 -0.00001 0.00017 -0.00003 -0.00003 0.00012 0.00012 0.00003 -0.00008 -0.00017 -0.00028 -0.00004 -0.00005 -0.00003 -0.00003 0.00001 0.00012 -0.00017 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">0.00008 -0.00008 0.00007 -0.00007 0.00007 -0.00004 -0.00003 0.00004 -0.00004 -0.00003 -0.00027 -0.00001 0.00001 0.00005 0.00023 -0.00001 0.00002 0.00001 0.00008 -0.00001 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00013 0.00005 0.00013 0.00005 -0.00014 -0.00008 -0.00008 0.00021 0.00005 -0.00002 -0.00004 0.00050 -0.00027 -0.00017 -0.00007 0.00000 -0.00001 -0.00002 0.00004 -0.00013 0.00017 -0.00005 0.00001 0.00004 -0.00005 0.00004 -0.00009 0.00006 0.00005 -0.00001 -0.00005 -0.00003 0.00006 -0.00003 -0.00001 0.00007 -0.00005 0.00003 0.00003 -0.00005 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00015 0.00008 0.00002 -0.00010 0.00008 0.00005 0.00007 0.00001 0.00009 -0.00006 -0.00011 0.00000 0.00104 0.00097 0.00103 0.00096 0.00097 0.00091 0.00037 0.00040 0.00046 0.00049 0.00056 0.00060 0.00031 0.00026 0.00026 -0.00058 -0.00053 -0.00058 -0.00053 -0.00060 -0.00054 -0.00089 -0.00099 -0.00080 -0.00084 -0.00068 -0.00037 -0.00021 -0.00046 -0.00030 0.00037 0.00025 0.00020 0.00076 0.00082 0.00067 0.00016 0.00000 0.00022 0.00006 -0.00014 -0.00003 -0.00021 -0.00010 -0.00006 -0.00022 -0.00009 -0.00025 0.00013 -0.00003 0.00016 0.00000 -0.00006 -0.00012 0.00010 0.00004 0.00010 -0.00007 0.00026 0.00009 -0.00005 0.00001 0.00001 0.00007 -0.00001 -0.00027 0.00016 -0.00010 0.00009 0.00013 -0.00003 0.00001 -0.00007 0.00003 0.00009 0.00019 0.00001 -0.00003 -0.00006 -0.00010 -0.00008 -0.00018 0.00018 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00009 -0.00001 0.00010 -0.00028 0.00041 0.00013 -0.00011 0.00012 0.00011 0.00004 -0.00064 -0.00005 0.00003 0.00025 0.00028 -0.00001 0.00000 0.00020 0.00022 0.00020 0.00003 0.00007 0.00010 0.00003 0.00004 0.00000 0.00013 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00012 -0.00016 0.00013 0.00015 0.00004 -0.00040 0.00001 -0.00030 0.00000 0.00015 0.00020 -0.00009 0.00071 -0.00022 -0.00023 -0.00009 0.00002 -0.00022 0.00010 -0.00012 0.00001 0.00003 -0.00003 -0.00001 0.00012 -0.00008 0.00002 -0.00021 0.00020 0.00003 0.00013 -0.00016 0.00004 -0.00001 -0.00003 -0.00014 0.00018 -0.00004 0.00003 0.00012 -0.00015 0.00007 -0.00001 -0.00006 0.00005 0.00000 -0.00006 0.00003 0.00013 -0.00017 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00014 0.00003 0.00015 -0.00001 -0.00001 -0.00004 0.00003 0.00016 0.00017 0.00001 -0.00030 -0.00009 0.00154 0.00166 0.00139 0.00151 0.00145 0.00157 0.00034 -0.00010 0.00061 0.00017 0.00063 0.00019 0.00015 0.00012 -0.00008 -0.00128 -0.00148 -0.00137 -0.00158 -0.00164 -0.00185 -0.00078 -0.00107 -0.00063 -0.00040 -0.00036 0.00030 0.00033 0.00003 0.00006 0.00028 0.00018 0.00015 0.00078 0.00072 0.00049 0.00015 -0.00005 0.00002 -0.00018 -0.00018 -0.00022 -0.00005 -0.00009 -0.00048 -0.00040 0.00000 0.00008 0.00055 0.00059 0.00007 0.00012 -0.00023 0.00000 -0.00004 0.00018 -0.00007 -0.00012 -0.00016 -0.00021 0.00024 0.00028 0.00001 0.00006 0.00012 0.00003 0.00016 0.00006 0.00006 0.00010 0.00009 0.00014 -0.00004 -0.00005 -0.00008 -0.00009 -0.00004 -0.00008 -0.00008 -0.00013 -0.00007 -0.00006 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">3.56217 3.56008 3.50025 3.55887 3.56132 3.49626 3.08396 3.08966 3.60598 3.60442 4.86564 3.07284 3.07171 3.58577 4.86415 3.07221 3.07013 3.58442 3.47010 3.47169 2.65102 2.65255 2.65118 2.65315 2.65205 2.07142 2.65171 2.07176 2.65449 2.65422 2.67377 2.07006 2.67348 2.06973 2.67314 2.06754 2.67376 2.06889 2.06730 2.06731 2.17647 1.86449 1.85591 1.85160 1.85767 1.83140 1.92639 1.81283 1.79507 2.14608 1.88042 1.87193 1.84108 1.92341 1.75135 2.14265 1.87565 1.88971 1.79857 1.79895 2.05665 2.05593 2.16857 2.04966 2.06234 2.16960 2.00291 2.14000 2.13884 2.00089 2.13469 2.14665 2.04543 2.06177 2.17517 2.05661 2.04987 2.17641 2.06420 2.09189 2.12648 2.06478 2.09445 2.12346 2.05696 2.10538 2.12056 2.05770 2.10246 2.12258 2.09823 2.09586 2.08906 2.09648 2.09662 2.09006 1.87862 1.88297 1.98247 1.90405 1.81950 1.99144 1.87903 1.88266 1.98753 1.90701 1.81422 1.98866 -0.47075 2.60530 -2.82575 0.25030 1.49501 -1.71212 0.37852 -2.70515 2.73176 -0.35191 -1.59332 1.60620 0.28970 2.62128 -1.71245 -1.57533 1.60776 2.67265 -0.42745 0.32994 -2.77016 2.41409 0.06741 -1.92232 1.53800 -1.62881 -2.82538 0.29100 -0.47726 2.63912 1.09386 3.13365 -1.07427 1.12411 -3.11951 -1.04553 3.09942 0.01397 0.02797 -3.05748 -3.08715 0.01745 -0.01567 3.08892 -3.11454 -0.01854 -0.03477 3.06123 3.10485 -0.00350 0.02550 -3.08285 -3.11840 -0.02128 -0.03291 3.06421 3.13281 0.01843 0.03716 -3.07721 3.09934 -0.01703 0.00261 -3.11377 -3.10823 0.00157 0.00624 3.11604 -0.00526 3.12819 -3.10909 0.02437 0.00210 -3.13167 3.10987 -0.02391 0.01135 -3.12214 3.12750 -0.00599 -0.01687 3.11693 -3.12628 0.00752</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000102 0.000020 0.006390 0.001648</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.310458e-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 9 10 11 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">30 30 30 31 31 31 12 13 18 19 10 14 15 22 11 16 17 23 30 31 20 24 21 25 22 32 23 33 26 27 28 34 29 35 28 36 29 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.885 1.8839 1.8522 1.8834 1.8844 1.8501 1.632 1.6349 1.9081 1.9074 2.5751 1.6261 1.6255 1.8974 2.5739 1.6258 1.6246 1.8967 1.8362 1.837 1.4028 1.4036 1.4029 1.404 1.4034 1.0962 1.4032 1.0963 1.4047 1.4046 1.4149 1.0954 1.4148 1.0952 1.4145 1.0941 1.4149 1.0948 1.094 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">12 12 12 13 13 18 10 10 10 14 14 15 11 11 11 16 16 17 8 9 7 7 20 7 7 21 18 18 22 19 19 23 8 8 20 9 9 21 18 18 28 19 19 29 22 22 28 23 23 29 24 24 26 25 25 27 1 1 1 2 2 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 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 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">13 18 19 18 19 19 14 15 22 15 22 22 16 17 23 17 23 23 30 31 20 24 24 21 25 25 22 32 32 23 33 33 20 26 26 21 27 27 28 34 34 29 35 35 28 36 36 29 37 37 26 38 38 27 39 39 2 3 10 3 10 10 5 6 11 6 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">124.6957 106.8365 106.3284 106.0802 106.4341 104.9546 110.3734 103.8849 102.8498 122.9529 107.7289 107.259 105.4451 110.2154 100.3582 122.7696 107.466 108.285 103.0445 103.0794 117.8365 117.7946 124.2519 117.4375 118.1563 124.3137 114.7573 122.625 122.5352 114.6409 122.3012 123.0032 117.1923 118.1309 124.6294 117.8428 117.4385 124.7012 118.2683 119.8493 121.8472 118.299 120.0037 121.669 117.852 120.6293 121.5024 117.8957 120.4545 121.6241 120.2224 120.0818 119.6942 120.1202 120.1283 119.75 107.6449 107.8844 113.5782 109.0946 104.2498 114.1035 107.6591 107.8595 113.8673 109.2632 103.9645 113.9468</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">12 12 13 13 19 19 12 12 13 13 18 18 14 15 22 10 10 14 14 15 15 16 17 23 11 11 16 16 17 17 8 8 8 9 9 9 7 7 24 24 7 7 20 20 7 7 25 25 7 7 21 21 18 18 32 32 19 19 33 33 8 8 20 20 9 9 21 21 18 18 34 34 19 19 35 35 22 22 36 36 23 23 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 22 22 22 22 22 22 11 11 11 23 23 23 23 23 23 30 30 30 31 31 31 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">20 24 20 24 20 24 21 25 21 25 21 25 30 30 30 20 26 20 26 20 26 31 31 31 21 27 21 27 21 27 1 2 3 4 5 6 22 32 22 32 28 34 28 34 23 33 23 33 29 35 29 35 8 26 8 26 9 27 9 27 28 36 28 36 29 37 29 37 26 38 26 38 27 39 27 39 24 38 24 38 25 39 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-27.0603 149.178 -161.9834 14.255 85.5746 -98.1871 21.6682 -154.988 156.483 -20.1731 -91.3264 92.0174 16.59 150.1816 -98.1115 -90.1865 92.2029 153.2103 -24.4004 18.9979 -158.6127 138.3617 3.9232 -110.1048 88.1434 -93.3033 -161.8991 16.6542 -27.3464 151.2069 62.658 179.5343 -61.5596 64.3622 -178.7755 -59.9325 177.5752 0.8033 1.6015 -175.1705 -176.8705 1.0122 -0.8952 176.9875 -178.4224 -1.0396 -1.992 175.3907 177.8633 -0.2343 1.4566 -176.6409 -178.6584 -1.2193 -1.8832 175.5559 179.5009 1.0627 2.1388 -176.2994 177.5658 -0.9921 0.1488 -178.4091 -178.0953 0.0882 0.3486 178.5321 -0.3049 179.2263 -178.143 1.3882 0.1227 -179.4289 178.1869 -1.3647 0.6525 -178.8805 179.1971 -0.3359 -0.9627 178.5906 -179.1237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.563141"
                                 y3="1.013231"
                                 z3="-1.83774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.717585"
                                 y3="-0.988898"
                                 z3="-3.673426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.760004"
                                 y3="-1.736828"
                                 z3="-1.132324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="0.034944"
                                 y3="-2.233091"
                                 z3="1.413664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="0.21178"
                                 y3="-5.022642"
                                 z3="0.900364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="1.825282"
                                 y3="-3.845035"
                                 z3="2.928032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="1.812206"
                                 y3="2.874075"
                                 z3="0.728212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="-2.958265"
                                 y3="0.281521"
                                 z3="0.5510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="3.94763"
                                 y3="-2.119926"
                                 z3="0.601762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="-3.042162"
                                 y3="-0.554205"
                                 z3="-1.409473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="2.373481"
                                 y3="-3.413451"
                                 z3="0.003927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.915076"
                                 y3="2.57119"
                                 z3="2.138386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.329229"
                                 y3="4.121222"
                                 z3="0.192062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.309024"
                                 y3="0.620869"
                                 z3="0.856795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.172609"
                                 y3="-0.650718"
                                 z3="1.299663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.07232"
                                 y3="-2.699993"
                                 z3="-0.063576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.842514"
                                 y3="-1.97329"
                                 z3="2.017137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.129468"
                                 y3="2.80081"
                                 z3="0.268274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.545258"
                                 y3="1.561223"
                                 z3="-0.148904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.652437"
                                 y3="1.686371"
                                 z3="0.563871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.872774"
                                 y3="0.372252"
                                 z3="0.507144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.008568"
                                 y3="1.668413"
                                 z3="0.212008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.506668"
                                 y3="-0.659011"
                                 z3="-0.194457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.446842"
                                 y3="3.912045"
                                 z3="-0.360515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.870536"
                                 y3="1.728885"
                                 z3="-1.499667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.585692"
                                 y3="2.783776"
                                 z3="-0.413161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.82064"
                                 y3="-0.493747"
                                 z3="-1.551605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.803489"
                                 y3="3.904284"
                                 z3="-0.70079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.499822"
                                 y3="0.698455"
                                 z3="-2.205061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.789996"
                                 y3="-0.5562"
                                 z3="-1.972512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.131528"
                                 y3="-3.594272"
                                 z3="1.350006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.214122"
                                 y3="0.816356"
                                 z3="1.078698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.647206"
                                 y3="0.254307"
                                 z3="1.583014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.170193"
                                 y3="4.796206"
                                 z3="-0.58391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.646048"
                                 y3="2.674985"
                                 z3="-2.007908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.652631"
                                 y3="2.782114"
                                 z3="-0.674303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.331967"
                                 y3="-1.295061"
                                 z3="-2.102382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.250672"
                                 y3="4.773936"
                                 z3="-1.185259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.750971"
                                 y3="0.829042"
                                 z3="-3.258645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Cl6O6S5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">637.1892000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8Cl6O6S5/c15-13(16,17)27-30(23,24)11-5-1-3-9(7-11)29(21,22)10-4-2-6-12(8-10)31(25,26)28-14(18,19)20/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,24,25,26,27,20,21,18,19,22,23,30,31,1,2,3,4,5,6,12,13,14,15,16,17,10,11,7,8,9/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)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:39ClClClClClClSSSSSO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;s8;s9;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.844860 0.000000 2.845908 2.846618 0.000000 7.242154 7.071989 6.348996 0.000000 8.790830 7.841510 7.112707 2.841891 0.000000 10.045105 9.723470 8.858193 2.845520 2.846328 0.000000 8.027614 8.771268 9.058719 5.450839 8.059103 7.070065 0.000000 3.609274 4.749205 3.841491 4.003344 6.189134 6.749894 5.432323 0.000000 10.306435 9.728433 9.868737 3.997637 4.740411 3.590528 5.432870 7.311697 0.000000 2.999267 2.849822 2.976924 4.500816 5.990861 7.303117 6.315670 2.132822 7.440009 0.000000 9.272390 8.347730 8.381868 2.974788 2.840079 3.006190 6.353944 6.509963 2.123337 6.285076 0.000000 8.611652 9.510183 9.389538 5.209725 7.880368 6.465257 1.445999 5.613540 5.338451 6.850519 6.370399 0.000000 8.721766 9.524333 10.075040 6.865373 9.412520 8.438053 1.452634 6.544443 6.460573 7.299067 7.537151 2.522360 0.000000 2.997879 4.825057 3.408911 5.227356 7.231098 7.865369 6.524027 1.425909 8.703409 2.849861 7.852324 6.647229 7.533973 0.000000 4.909962 5.596685 4.468064 2.718491 4.995845 5.370138 5.350652 1.430672 6.332690 2.846903 5.475268 5.271937 6.653175 2.525339 0.000000 11.403891 10.573604 10.927449 5.270236 5.472543 4.561151 6.505806 8.588214 1.429713 8.500627 2.792367 6.527036 7.356553 9.994239 7.651598 0.000000 10.594609 10.326027 10.108579 3.863841 4.871135 2.898687 5.411139 7.313298 1.426828 7.820116 2.878391 4.937815 6.539419 8.632707 6.200457 2.523863 0.000000 6.327443 7.307038 7.565561 5.163430 7.849377 7.356450 1.746001 3.995103 6.237244 4.912250 6.612300 2.595851 2.566758 4.979830 4.275087 7.402752 6.295813 0.000000 8.300518 8.466065 8.990085 4.810417 7.063523 6.262070 1.740769 5.693529 4.010113 6.106008 4.979985 2.578538 2.591625 6.991200 5.408262 4.954925 4.343661 2.747118 0.000000 5.507801 6.452688 6.378292 4.069008 6.772810 6.505751 2.740824 2.700113 5.970758 3.824272 5.956333 3.139128 3.867438 3.819912 2.883452 7.239249 5.975758 1.393100 3.278561 0.000000 8.779180 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1054059 0.0590882 0.0448910</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 z3="-1.5798">
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                                 y3="3.12129"
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                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Cl6O6S5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">637.1892000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8O6S3.2CCl3S/c13-19(14)9-3-1-5-11(7-9)21(17,18)12-6-2-4-10(8-12)20(15)16;2*2-1(3,4)5/h1-8H;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,25,20,21,22,23,18,19,14,15,16,17,12,13,8,9,7;30,1,2,3,10;31,4,5,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20);2*(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3;2*5.1/rA:39ClClClClClClSS3S3S1S1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.042214 0.000000 3.021276 3.043471 0.000000 6.707423 6.253420 6.763579 0.000000 6.622156 4.819543 6.288388 3.041594 0.000000 9.100772 7.777289 8.839021 3.017830 3.045293 0.000000 7.663806 9.134562 9.197008 5.436461 8.025375 7.871090 0.000000 3.918495 5.204767 3.896812 4.478800 5.877578 7.337416 5.662746 0.000000 9.162178 8.726649 10.101482 3.954449 5.201715 3.866296 5.666520 7.804698 0.000000 3.113455 2.936609 3.095159 3.871496 3.898822 6.186774 6.699051 2.575124 7.015831 0.000000 7.465758 6.441264 8.180042 3.117993 2.931932 3.091344 6.567215 6.756147 2.573854 5.234325 0.000000 8.322330 9.538421 9.354411 4.944104 7.847013 7.268067 1.632017 5.607097 5.572352 6.839416 6.629551 0.000000 8.534045 10.306704 10.348951 7.054552 9.552178 9.425564 1.634915 6.890577 6.880882 8.035177 7.935719 2.893788 0.000000 3.760434 5.470064 3.363713 6.055346 7.131317 8.825585 6.874713 1.626106 9.407666 3.491574 8.250270 6.903508 7.900347 0.000000 5.446693 6.209916 4.976042 3.759098 5.655030 6.519511 5.568251 1.625463 7.340400 3.358918 6.562578 5.051054 6.961721 2.856897 0.000000 10.312956 9.702463 11.384380 5.472530 6.172442 4.787382 6.911247 9.319850 1.625750 8.330304 3.390656 6.960158 7.924381 10.901637 8.932756 0.000000 9.698581 9.315227 10.283505 3.622429 5.443230 3.413496 5.657261 7.688501 1.624644 7.250928 3.486273 5.097248 6.985707 9.314220 6.904206 2.853378 0.000000 5.897611 7.685121 7.518661 5.183687 7.464089 7.999904 1.908144 4.115520 6.405504 5.315144 6.557019 2.847534 2.835866 5.170052 4.456445 7.749790 6.527699 0.000000 7.775119 8.768945 9.447517 4.968636 7.205552 6.951752 1.907358 6.332817 4.120075 6.632453 5.208045 2.837568 2.841726 7.715909 6.277951 5.185715 4.521378 3.026119 0.000000 5.259331 6.808977 6.421152 4.217778 6.496536 7.183108 2.847610 2.828983 6.281985 4.190776 6.078193 3.121596 4.099969 4.075949 3.070773 7.761511 6.249107 1.402846 3.730594 0.000000 7.938354 8.465837 9.271538 3.930840 6.190899 5.612689 2.841137 6.270998 2.837645 6.283611 4.103105 3.074822 4.085097 7.796658 5.978298 4.104093 3.145352 3.786068 1.402895 4.018964 0.000000 4.093759 5.975139 5.258214 4.801639 6.592765 7.799777 4.131754 1.897377 7.297863 3.522008 6.653354 4.490253 5.173440 2.850143 2.841167 8.753343 7.356114 2.363549 4.947499 1.403381 5.244670 0.000000 8.435945 8.606561 9.834716 4.349605 6.037275 5.361414 4.126376 7.226345 1.896687 6.777412 3.460874 4.455690 5.167093 8.766009 6.999693 2.844551 2.858401 4.979218 2.361864 5.199976 1.403157 6.296661 0.000000 5.682331 7.886055 7.698892 6.397193 8.394048 9.215264 2.847634 4.679889 7.475281 5.860533 7.499720 4.065284 3.053163 5.389349 5.382725 8.700234 7.772725 1.403631 3.862822 2.480863 4.861177 2.783108 5.908551 0.000000 8.160607 9.231709 10.167207 6.106197 7.996762 7.897941 2.852439 7.313341 4.678394 7.423990 5.758586 4.083120 3.089124 8.600182 7.467366 5.377884 5.414251 3.803800 1.403970 4.737892 2.481913 5.788374 2.782095 4.206353 0.000000 3.683069 6.156228 5.412403 6.079628 7.596505 9.033972 4.698571 2.843672 8.278762 4.229498 7.584043 5.392581 5.365370 3.125861 4.096149 9.634817 8.505289 2.791717 5.551838 2.486590 6.107188 1.404699 7.092545 2.453107 6.118702 0.000000 8.800895 9.055732 10.527642 5.589017 6.909581 6.481620 4.697125 8.118687 2.832907 7.545973 4.167537 5.382877 5.378222 9.578043 8.099603 3.073582 4.077821 5.537017 2.790370 6.000415 2.487091 7.009894 1.404564 6.195228 2.452010 7.584315 0.000000 4.633779 7.168114 6.735112 6.776423 8.447087 9.680504 4.169560 4.160297 8.350750 5.384664 7.969805 5.202268 4.448262 4.510259 5.223497 9.603543 8.681843 2.419343 5.083652 2.864662 5.932580 2.414695 6.911903 1.414890 5.412750 1.414549 7.207668 0.000000 8.669697 9.366957 10.687647 6.363498 7.855792 7.683647 4.173145 8.153749 4.153486 7.848234 5.302536 5.215152 4.479694 9.497879 8.302800 4.470089 5.221690 5.031080 2.419902 5.794300 2.866992 6.777931 2.415414 5.435625 1.414751 7.136065 1.414875 6.518903 0.000000 1.884971 1.883915 1.852195 5.693014 5.198189 7.827890 7.988768 3.483864 8.613683 1.836182 6.666654 8.330854 9.139954 3.597188 4.691440 9.816440 8.997566 6.376196 7.985412 5.404630 7.821994 4.381114 8.262896 6.562676 8.590743 4.557984 8.844468 5.736192 9.003071 0.000000 7.346639 6.188396 7.412779 1.883422 1.884356 1.850071 6.774766 5.950870 3.484171 4.574589 1.837037 6.467246 8.320308 7.445637 5.451309 4.643539 3.562628 6.616812 5.838762 5.801310 4.650642 6.293575 4.480080 7.717882 6.722881 7.429985 5.528741 8.077119 6.579843 6.200996 0.000000 5.891233 7.029131 6.649530 3.419713 6.004760 6.356986 2.984372 2.960426 5.731428 4.226005 5.644408 2.712858 4.467069 4.404805 2.617085 7.291162 5.472971 2.197186 3.736226 1.096151 3.679589 2.196746 4.895869 3.476013 4.953581 3.479998 5.906263 3.959176 5.921264 5.701584 5.146967 0.000000 7.977589 8.421384 8.974794 3.245146 5.859754 5.058049 2.968280 5.818444 2.984315 6.008235 4.148760 2.628774 4.429176 7.388010 5.275418 4.468278 2.744382 3.830374 2.194043 3.757028 1.096333 5.024338 2.201501 5.095540 3.474938 6.078143 3.483868 6.096057 3.962035 7.672110 4.250069 3.143393 0.000000 6.560945 8.792650 8.733314 7.214587 9.241557 9.921975 2.933049 5.773867 7.809904 6.883690 8.077070 4.356086 2.545592 6.447726 6.424855 8.913499 8.174670 2.168122 3.906734 3.456387 5.115873 3.877635 6.096988 1.095440 3.956990 3.456884 6.193648 2.199446 5.228534 7.552013 8.461750 4.359259 5.499219 0.000000 8.329994 9.711746 10.511305 6.977683 8.899589 8.934072 2.944443 7.627366 5.772470 7.946023 6.775880 4.395599 2.608957 8.777480 7.904759 6.436614 6.458691 3.813096 2.169922 4.976786 3.458018 5.940386 3.876434 3.888383 1.095246 6.053696 3.454841 5.128168 2.197292 8.973273 7.706410 5.369235 4.358054 3.374573 0.000000 3.086022 5.814241 4.765250 6.704655 7.908063 9.616722 5.791966 2.949031 9.137584 4.236500 8.208556 6.437220 6.421799 2.683573 4.423122 10.483379 9.384592 3.885436 6.603169 3.465362 7.107804 2.176290 8.035018 3.453581 7.128910 1.094094 8.508865 2.194400 8.085370 4.141458 7.983581 4.367894 7.058571 4.378207 7.052508 0.000000 9.410208 9.398084 11.115675 6.150403 7.080866 6.588905 5.791267 8.957302 2.928387 8.138258 4.200371 6.427673 6.436837 10.421845 8.942078 2.583554 4.369789 6.587434 3.884735 6.993280 3.465009 7.943068 2.174909 7.210053 3.454251 8.507321 1.094812 8.162844 2.196572 9.391302 5.761364 6.873833 4.371537 7.201994 4.377985 9.386454 0.000000 4.850804 7.602405 7.163991 7.815154 9.326841 10.690123 5.026242 5.018024 9.262750 6.146202 8.842973 6.162858 5.024478 5.104490 6.196872 10.440351 9.679862 3.416279 5.899627 3.958502 6.847774 3.410574 7.756930 2.179530 6.029420 2.175054 7.909006 1.093968 7.099051 6.224281 9.043536 5.052595 7.096478 2.541394 5.595173 2.528237 8.829195 0.000000 9.189729 9.926993 11.388402 7.380493 8.668552 8.598377 5.031910 9.021055 5.008274 8.637314 6.070043 6.187089 5.067219 10.296589 9.278359 5.047539 6.179461 5.823864 3.417087 6.683036 3.960816 7.581006 3.411432 6.020596 2.179902 7.787869 2.175947 7.055691 1.093966 9.658259 7.482888 6.905901 5.055488 5.674878 2.539008 8.695527 2.531847 7.500488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0919984 0.0627720 0.0451803</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= 363 364 364 365 365 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 30381 NPrTT= 142442 LenC2= 20956 LenP2D= 56089.</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= 414 RedAO= T EigKep= 8.33D-04 NBF= 414</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414</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= 357 357 357 357 357 MxSgAt= 39 MxSgA2= 39.</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">-5735.99989276326</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5731.59788951228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.402003250971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5734.96754406520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.369654552915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.14044979544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.172905730244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.12087347911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019576316336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.21644891511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095575436000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.33936691558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122918000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34147009402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002103178444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34219922133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000729127303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34241737126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218149929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34243016056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012789304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34243249460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002334036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34279789289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365398299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280738856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009495665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280445544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002933122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280771694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003261499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280781782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280782228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280782283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280782297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.34280782325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</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">-5737.34280782</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.726492642735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.508281175425e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.873572655214e+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=      537784 IEndB=      537784 NGot=   939524096 MDV=   939174763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939174763 LenY=   939002926</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">-8.40083783e-01 1.66314541e+00 -2.86531762e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">17 17 17 17 17 17 16 16 16 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022357643 0.050593125 0.003502496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007210090 -0.014406462 -0.053254005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027983303 -0.037666229 0.029923350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032431873 0.043802059 0.000483018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026969129 -0.045030825 -0.017968953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024237267 -0.009728127 0.048636585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044677070 -0.065495898 -0.068012153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047372180 0.049659553 -0.087265871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.089039142 0.045197651 -0.060198934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025656035 -0.035688543 -0.072958473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042686578 -0.056104281 -0.046145724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014630923 -0.041401773 0.188542105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065357185 0.157937304 -0.067686590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.204598302 0.056860649 0.060048169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.113720211 -0.130763192 0.116623216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.171065390 -0.082105066 -0.098123523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005272942 0.032004786 0.215603701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060470257 0.002412215 -0.019300146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028038053 -0.047810832 -0.034425731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004948765 -0.018780741 0.009650739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006525266 -0.004457373 0.022934340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042923471 0.061539592 -0.009696420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013910094 0.063036163 -0.032592253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012516296 0.013545987 -0.004493372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004377123 0.013580825 -0.007622798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016751125 -0.001202909 -0.002574260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008008004 -0.013600410 -0.006590737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998990 0.004579254 -0.000956978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001695334 0.001313110 -0.005443415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016845158 0.002209005 0.011803073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017207157 0.005818558 -0.011133635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800361 0.001724628 -0.000763789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434284 0.001418325 -0.003863291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136712 -0.003888712 0.001308770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007240 0.000170156 0.001608752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585760 -0.001046360 0.000683777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000340806 0.000581118 0.001981547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814278 0.001027435 -0.000614641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000423246 0.000166236 -0.001647947</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.215603701</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.054603570</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">-5737.66823388182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824823109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014349267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66823732856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010902530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824841943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011090866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824891046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824891913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824894057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824894290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824894304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824894309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66824894344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</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">-5737.66824894</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.720186618206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.463746991461e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.656354173531e+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=      537784 IEndB=      537784 NGot=   939524096 MDV=   939174763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939174763 LenY=   939002926</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="414">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414</array>
                     <array dataType="xsd:string" dictRef="x:label" size="414">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.720186618206D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21017.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T02:50:12.000+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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl Cl Cl Cl Cl S S S S S O O O O O O C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.220583 0.228790 0.260667 0.248674 0.234558 0.265840 1.024392 0.839039 0.836766 0.284180 0.279861 -0.534047 -0.557154 -0.484847 -0.498314 -0.489505 -0.494965 -0.045264 -0.051082 -0.216079 -0.297172 -0.070190 -0.082718 -0.287627 -0.214153 -0.184925 -0.197349 -0.175783 -0.172201 -0.973762 -0.998864 0.294392 0.328424 0.304262 0.280434 0.284126 0.288669 0.262152 0.260191</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="414">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414</array>
                        <array dataType="xsd:string"
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                               size="414">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10  S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11  S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl Cl Cl Cl Cl S S S S S O O O O O O C C C C C C C C C C C C C C H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.57040692e-01 1.53630550e+00 -3.33600160e+00</array>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4072</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7367 -12.5832 -16.0359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.1377 4.1515 2.9861 0.7367 -12.5832 -16.0359</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">308.8269 375.7169 -39.6328 -34.7180 179.5136 -90.0968 114.9667 132.3179 -63.9157 -12.6562</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.607E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.222E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.3066689,3.0865564,2.2201125,0.547704,-9.3553038,-11.9223297</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H8Cl6O6S5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4570407 1.5363055 -3.3360016</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                  <atom elementType="Cl"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000194 0.000013185 -0.000029641</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004389 0.000010538 -0.000007928</array>
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                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009488 0.000006387 -0.000000383</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018574 -0.000017585 0.000010409</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.9" size="3">0.000018330 0.000017140 0.000048184</array>
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                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032352 -0.000010440 -0.000016309</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.12" size="3">0.000020954 0.000059165 -0.000005028</array>
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        x3="1.46398404"
                        y3="-4.79873015"
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                        x3="3.82145086"
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                        z3="-0.38632753"/>
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                        x3="1.72431659"
                        y3="-3.39942009"
                        z3="-0.70201903"/>
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                  <atom elementType="C"
                        id="a18"
                        x3="0.00139619"
                        y3="2.85683067"
                        z3="0.23892207"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7607108"
                        y3="1.67332339"
                        z3="-0.13908706"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.83557892"
                        y3="1.8970334"
                        z3="0.82734325"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.86355595"
                        y3="0.3839664"
                        z3="0.40414066"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.15687478"
                        y3="1.90033316"
                        z3="0.35443259"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.6118902"
                        y3="-0.51796448"
                        z3="-0.36745984"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.41879428"
                        y3="3.78753948"
                        z3="-0.72409416"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.37717201"
                        y3="2.08066926"
                        z3="-1.3328947"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.65714959"
                        y3="2.7902541"
                        z3="-0.61042178"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.24543594"
                        y3="-0.19913578"
                        z3="-1.57979979"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.76824671"
                        y3="3.75048018"
                        z3="-1.14779119"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.12971309"
                        y3="1.12730934"
                        z3="-2.05836439"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.53507109"
                        y3="-1.25973439"
                        z3="-1.53032543"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.67658131"
                        y3="-3.7034961"
                        z3="0.77598365"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.49926613"
                        y3="1.23360866"
                        z3="1.63251893"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.42958725"
                        y3="0.12141347"
                        z3="1.3760888"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.28469302"
                        y3="4.53834209"
                        z3="-1.10011375"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.29488835"
                        y3="3.12129014"
                        z3="-1.66440951"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.70773518"
                        y3="2.75107016"
                        z3="-0.91336659"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.83306178"
                        y3="-0.95287133"
                        z3="-2.11383413"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.13064686"
                        y3="4.47025316"
                        z3="-1.88762892"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.63037348"
                        y3="1.41476715"
                        z3="-2.98759448"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">637.1892000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8O6S3.2CCl3S/c13-19(14)9-3-1-5-11(7-9)21(17,18)12-6-2-4-10(8-12)20(15)16;2*2-1(3,4)5/h1-8H;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,25,20,21,22,23,18,19,14,15,16,17,12,13,8,9,7;30,1,2,3,10;31,4,5,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20);2*(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3;2*5.1/rA:39ClClClClClClSS3S3S1S1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257544</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H8Cl6O6S5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.48201"
                        y3="0.28842"
                        z3="-2.60434"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.37458"
                        y3="-2.75118"
                        z3="-2.67004"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-6.18527"
                        y3="-1.31341"
                        z3="-0.69092"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="0.10938"
                        y3="-2.13148"
                        z3="1.64451"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-0.85328"
                        y3="-4.55649"
                        z3="0.08119"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="1.46398"
                        y3="-4.79873"
                        z3="2.04217"/>
                  <atom elementType="S"
                        id="a7"
                        x3="1.79898"
                        y3="2.97702"
                        z3="0.86762"/>
                  <atom elementType="S"
                        id="a8"
                        x3="-3.35916"
                        y3="0.65529"
                        z3="1.13186"/>
                  <atom elementType="S"
                        id="a9"
                        x3="3.82145"
                        y3="-2.28467"
                        z3="0.2900"/>
                  <atom elementType="S"
                        id="a10"
                        x3="-3.10663"
                        y3="-1.40932"
                        z3="-0.38633"/>
                  <atom elementType="S"
                        id="a11"
                        x3="1.72432"
                        y3="-3.39942"
                        z3="-0.70202"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.79535"
                        y3="2.4523"
                        z3="2.41298"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.35199"
                        y3="4.43684"
                        z3="0.38179"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-4.85912"
                        y3="1.2705"
                        z3="1.00595"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-2.71406"
                        y3="0.18061"
                        z3="2.54631"/>
                  <atom elementType="O"
                        id="a16"
                        x3="5.07892"
                        y3="-2.95166"
                        z3="-0.49546"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.72035"
                        y3="-2.2407"
                        z3="1.91089"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0014"
                        y3="2.85683"
                        z3="0.23892"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.76071"
                        y3="1.67332"
                        z3="-0.13909"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.83558"
                        y3="1.89703"
                        z3="0.82734"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.86356"
                        y3="0.38397"
                        z3="0.40414"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.15687"
                        y3="1.90033"
                        z3="0.35443"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.61189"
                        y3="-0.51796"
                        z3="-0.36746"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.41879"
                        y3="3.78754"
                        z3="-0.72409"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.37717"
                        y3="2.08067"
                        z3="-1.3329"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.65715"
                        y3="2.79025"
                        z3="-0.61042"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.24544"
                        y3="-0.19914"
                        z3="-1.5798"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.76825"
                        y3="3.75048"
                        z3="-1.14779"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.12971"
                        y3="1.12731"
                        z3="-2.05836"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.53507"
                        y3="-1.25973"
                        z3="-1.53033"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.67658"
                        y3="-3.7035"
                        z3="0.77598"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.49927"
                        y3="1.23361"
                        z3="1.63252"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.42959"
                        y3="0.12141"
                        z3="1.37609"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.28469"
                        y3="4.53834"
                        z3="-1.10011"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.29489"
                        y3="3.12129"
                        z3="-1.66441"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.70774"
                        y3="2.75107"
                        z3="-0.91337"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.83306"
                        y3="-0.95287"
                        z3="-2.11383"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.13065"
                        y3="4.47025"
                        z3="-1.88763"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.63037"
                        y3="1.41477"
                        z3="-2.98759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
               </bondArray>
               <formula concise="C14H8Cl6O6S5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">637.1892000000003</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/C12H8O6S3.2CCl3S/c13-19(14)9-3-1-5-11(7-9)21(17,18)12-6-2-4-10(8-12)20(15)16;2*2-1(3,4)5/h1-8H;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,25,20,21,22,23,18,19,14,15,16,17,12,13,8,9,7;30,1,2,3,10;31,4,5,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20);2*(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3;2*5.1/rA:39ClClClClClClSS3S3S1S1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/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-2138.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=000257544-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">000257544</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 35 35 35 35 35 32 32 32 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000160 0.000054 0.160466 0.027538</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.120330e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">5523.2610170905</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">414</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">908</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">414</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">161</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">161</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.482013"
                                 y3="0.288423"
                                 z3="-2.604341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.374581"
                                 y3="-2.751184"
                                 z3="-2.670043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-6.185266"
                                 y3="-1.313406"
                                 z3="-0.69092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="0.109377"
                                 y3="-2.131484"
                                 z3="1.644508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-0.853279"
                                 y3="-4.556487"
                                 z3="0.081194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="1.463984"
                                 y3="-4.79873"
                                 z3="2.042168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="1.798979"
                                 y3="2.977019"
                                 z3="0.867622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="-3.359163"
                                 y3="0.655285"
                                 z3="1.131863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="3.821451"
                                 y3="-2.284673"
                                 z3="0.289996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="-3.106625"
                                 y3="-1.409318"
                                 z3="-0.386328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="1.724317"
                                 y3="-3.39942"
                                 z3="-0.702019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.795349"
                                 y3="2.452303"
                                 z3="2.412982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.351988"
                                 y3="4.436844"
                                 z3="0.381785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.859123"
                                 y3="1.270496"
                                 z3="1.005948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.714061"
                                 y3="0.180609"
                                 z3="2.546308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.078925"
                                 y3="-2.951664"
                                 z3="-0.495462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.720347"
                                 y3="-2.240695"
                                 z3="1.910894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.001396"
                                 y3="2.856831"
                                 z3="0.238922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.760711"
                                 y3="1.673323"
                                 z3="-0.139087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.835579"
                                 y3="1.897033"
                                 z3="0.827343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.863556"
                                 y3="0.383966"
                                 z3="0.404141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.156875"
                                 y3="1.900333"
                                 z3="0.354433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.61189"
                                 y3="-0.517964"
                                 z3="-0.36746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.418794"
                                 y3="3.787539"
                                 z3="-0.724094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.377172"
                                 y3="2.080669"
                                 z3="-1.332895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.65715"
                                 y3="2.790254"
                                 z3="-0.610422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.245436"
                                 y3="-0.199136"
                                 z3="-1.5798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.768247"
                                 y3="3.75048"
                                 z3="-1.147791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.129713"
                                 y3="1.127309"
                                 z3="-2.058364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.535071"
                                 y3="-1.259734"
                                 z3="-1.530325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.676581"
                                 y3="-3.703496"
                                 z3="0.775984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.499266"
                                 y3="1.233609"
                                 z3="1.632519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.429587"
                                 y3="0.121413"
                                 z3="1.376089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.284693"
                                 y3="4.538342"
                                 z3="-1.100114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.294888"
                                 y3="3.12129"
                                 z3="-1.66441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.707735"
                                 y3="2.75107"
                                 z3="-0.913367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.833062"
                                 y3="-0.952871"
                                 z3="-2.113834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.130647"
                                 y3="4.470253"
                                 z3="-1.887629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.630373"
                                 y3="1.414767"
                                 z3="-2.987594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Cl6O6S5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">637.1892000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8O6S3.2CCl3S/c13-19(14)9-3-1-5-11(7-9)21(17,18)12-6-2-4-10(8-12)20(15)16;2*2-1(3,4)5/h1-8H;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,25,20,21,22,23,18,19,14,15,16,17,12,13,8,9,7;30,1,2,3,10;31,4,5,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20);2*(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3;2*5.1/rA:39ClClClClClClSS3S3S1S1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.042215 0.000000 3.021276 3.043471 0.000000 6.707423 6.253420 6.763579 0.000000 6.622157 4.819543 6.288388 3.041594 0.000000 9.100772 7.777289 8.839020 3.017829 3.045293 0.000000 7.663807 9.134562 9.197009 5.436461 8.025376 7.871090 0.000000 3.918495 5.204766 3.896812 4.478801 5.877578 7.337417 5.662747 0.000000 9.162179 8.726649 10.101482 3.954449 5.201715 3.866295 5.666520 7.804698 0.000000 3.113454 2.936609 3.095158 3.871497 3.898823 6.186774 6.699052 2.575124 7.015832 0.000000 7.465758 6.441264 8.180042 3.117993 2.931932 3.091343 6.567216 6.756147 2.573854 5.234326 0.000000 8.322330 9.538420 9.354410 4.944103 7.847012 7.268066 1.632016 5.607097 5.572351 6.839415 6.629550 0.000000 8.534044 10.306703 10.348951 7.054552 9.552177 9.425564 1.634915 6.890577 6.880882 8.035177 7.935719 2.893788 0.000000 3.760434 5.470064 3.363713 6.055346 7.131317 8.825584 6.874713 1.626106 9.407666 3.491573 8.250270 6.903507 7.900346 0.000000 5.446693 6.209916 4.976042 3.759098 5.655031 6.519512 5.568252 1.625463 7.340400 3.358918 6.562578 5.051054 6.961720 2.856896 0.000000 10.312956 9.702462 11.384379 5.472529 6.172441 4.787381 6.911246 9.319850 1.625750 8.330304 3.390656 6.960156 7.924380 10.901636 8.932756 0.000000 9.698582 9.315226 10.283505 3.622429 5.443230 3.413495 5.657262 7.688501 1.624643 7.250928 3.486272 5.097248 6.985707 9.314220 6.904207 2.853377 0.000000 5.897611 7.685121 7.518661 5.183688 7.464089 7.999905 1.908144 4.115520 6.405505 5.315144 6.557019 2.847534 2.835866 5.170052 4.456445 7.749789 6.527699 0.000000 7.775119 8.768945 9.447517 4.968636 7.205552 6.951751 1.907358 6.332817 4.120075 6.632453 5.208044 2.837568 2.841727 7.715909 6.277951 5.185713 4.521378 3.026120 0.000000 5.259331 6.808977 6.421152 4.217778 6.496535 7.183107 2.847611 2.828983 6.281985 4.190776 6.078193 3.121595 4.099969 4.075948 3.070773 7.761510 6.249107 1.402847 3.730594 0.000000 7.938355 8.465837 9.271538 3.930840 6.190899 5.612688 2.841138 6.270999 2.837644 6.283611 4.103104 3.074821 4.085098 7.796658 5.978298 4.104092 3.145352 3.786069 1.402895 4.018964 0.000000 4.093759 5.975139 5.258214 4.801639 6.592765 7.799777 4.131755 1.897377 7.297863 3.522008 6.653354 4.490253 5.173440 2.850142 2.841166 8.753342 7.356115 2.363549 4.947499 1.403381 5.244670 0.000000 8.435945 8.606560 9.834715 4.349605 6.037275 5.361414 4.126376 7.226345 1.896688 6.777412 3.460874 4.455689 5.167092 8.766008 6.999693 2.844551 2.858402 4.979218 2.361863 5.199976 1.403157 6.296661 0.000000 5.682331 7.886055 7.698892 6.397193 8.394048 9.215263 2.847634 4.679889 7.475280 5.860533 7.499719 4.065284 3.053162 5.389348 5.382725 8.700232 7.772725 1.403630 3.862822 2.480863 4.861177 2.783108 5.908550 0.000000 8.160607 9.231709 10.167207 6.106197 7.996762 7.897941 2.852440 7.313341 4.678394 7.423990 5.758586 4.083120 3.089125 8.600182 7.467367 5.377884 5.414252 3.803801 1.403970 4.737892 2.481914 5.788374 2.782095 4.206353 0.000000 3.683069 6.156228 5.412403 6.079629 7.596505 9.033972 4.698572 2.843672 8.278762 4.229498 7.584043 5.392581 5.365370 3.125860 4.096148 9.634817 8.505290 2.791717 5.551838 2.486591 6.107189 1.404699 7.092545 2.453107 6.118702 0.000000 8.800896 9.055731 10.527642 5.589017 6.909581 6.481620 4.697125 8.118687 2.832908 7.545974 4.167536 5.382877 5.378222 9.578043 8.099603 3.073581 4.077821 5.537017 2.790370 6.000415 2.487091 7.009894 1.404564 6.195228 2.452010 7.584315 0.000000 4.633778 7.168114 6.735112 6.776423 8.447087 9.680503 4.169560 4.160297 8.350750 5.384663 7.969805 5.202267 4.448262 4.510258 5.223496 9.603543 8.681843 2.419342 5.083653 2.864662 5.932580 2.414695 6.911903 1.414891 5.412751 1.414549 7.207668 0.000000 8.669697 9.366957 10.687646 6.363497 7.855791 7.683646 4.173145 8.153749 4.153485 7.848233 5.302535 5.215151 4.479694 9.497878 8.302800 4.470088 5.221689 5.031080 2.419901 5.794299 2.866992 6.777931 2.415413 5.435625 1.414750 7.136066 1.414875 6.518903 0.000000 1.884971 1.883915 1.852195 5.693014 5.198189 7.827890 7.988768 3.483863 8.613683 1.836181 6.666655 8.330853 9.139953 3.597187 4.691439 9.816440 8.997566 6.376196 7.985412 5.404629 7.821994 4.381113 8.262896 6.562675 8.590743 4.557983 8.844468 5.736191 9.003071 0.000000 7.346639 6.188395 7.412778 1.883421 1.884356 1.850071 6.774766 5.950870 3.484171 4.574590 1.837037 6.467246 8.320307 7.445636 5.451309 4.643539 3.562628 6.616812 5.838761 5.801309 4.650642 6.293574 4.480080 7.717881 6.722881 7.429985 5.528742 8.077119 6.579842 6.200996 0.000000 5.891234 7.029131 6.649530 3.419714 6.004760 6.356986 2.984372 2.960427 5.731428 4.226006 5.644408 2.712857 4.467068 4.404805 2.617085 7.291161 5.472971 2.197186 3.736226 1.096151 3.679589 2.196746 4.895868 3.476012 4.953581 3.479999 5.906264 3.959176 5.921264 5.701584 5.146967 0.000000 7.977589 8.421383 8.974794 3.245145 5.859753 5.058049 2.968281 5.818444 2.984315 6.008236 4.148759 2.628774 4.429177 7.388010 5.275418 4.468277 2.744382 3.830375 2.194043 3.757028 1.096333 5.024338 2.201501 5.095540 3.474938 6.078144 3.483868 6.096057 3.962035 7.672110 4.250069 3.143392 0.000000 6.560945 8.792650 8.733313 7.214587 9.241557 9.921974 2.933049 5.773867 7.809904 6.883690 8.077070 4.356086 2.545591 6.447725 6.424855 8.913498 8.174670 2.168122 3.906734 3.456387 5.115873 3.877635 6.096987 1.095441 3.956990 3.456884 6.193648 2.199446 5.228534 7.552012 8.461750 4.359259 5.499219 0.000000 8.329994 9.711746 10.511305 6.977683 8.899589 8.934072 2.944443 7.627366 5.772470 7.946022 6.775880 4.395599 2.608957 8.777479 7.904759 6.436614 6.458692 3.813096 2.169923 4.976786 3.458019 5.940386 3.876434 3.888382 1.095247 6.053696 3.454841 5.128168 2.197292 8.973272 7.706410 5.369235 4.358055 3.374573 0.000000 3.086022 5.814241 4.765250 6.704655 7.908063 9.616722 5.791966 2.949031 9.137583 4.236500 8.208556 6.437219 6.421798 2.683573 4.423122 10.483378 9.384592 3.885435 6.603169 3.465362 7.107804 2.176290 8.035018 3.453581 7.128909 1.094093 8.508865 2.194399 8.085370 4.141458 7.983580 4.367894 7.058571 4.378207 7.052507 0.000000 9.410209 9.398084 11.115675 6.150403 7.080866 6.588905 5.791267 8.957302 2.928387 8.138258 4.200371 6.427672 6.436837 10.421845 8.942078 2.583554 4.369790 6.587434 3.884734 6.993280 3.465009 7.943068 2.174909 7.210052 3.454250 8.507321 1.094812 8.162844 2.196571 9.391303 5.761364 6.873833 4.371538 7.201993 4.377985 9.386454 0.000000 4.850804 7.602405 7.163990 7.815154 9.326841 10.690123 5.026243 5.018024 9.262750 6.146202 8.842973 6.162858 5.024477 5.104490 6.196871 10.440350 9.679862 3.416278 5.899627 3.958502 6.847774 3.410575 7.756929 2.179530 6.029421 2.175054 7.909007 1.093969 7.099052 6.224281 9.043536 5.052594 7.096478 2.541394 5.595173 2.528237 8.829195 0.000000 9.189729 9.926993 11.388401 7.380493 8.668551 8.598376 5.031910 9.021055 5.008274 8.637313 6.070042 6.187088 5.067218 10.296588 9.278358 5.047538 6.179461 5.823863 3.417086 6.683035 3.960815 7.581006 3.411431 6.020595 2.179901 7.787869 2.175947 7.055690 1.093966 9.658258 7.482888 6.905900 5.055487 5.674878 2.539007 8.695526 2.531847 7.500487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H8Cl6O6S5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.476473"
                                 y3="0.634008"
                                 z3="1.94764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.209188"
                                 y3="-2.391734"
                                 z3="2.116502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.791683"
                                 y3="-1.105993"
                                 z3="-0.142989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-0.810929"
                                 y3="-1.594537"
                                 z3="-1.526046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="0.230483"
                                 y3="-4.039881"
                                 z3="-0.047177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-2.356489"
                                 y3="-4.183709"
                                 z3="-1.647396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-2.080505"
                                 y3="3.620791"
                                 z3="-0.6637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a8"
                                 x3="2.846242"
                                 y3="0.989956"
                                 z3="-1.597815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a9"
                                 x3="-4.29011"
                                 y3="-1.497542"
                                 z3="0.351068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a10"
                                 x3="2.700931"
                                 y3="-1.024015"
                                 z3="0.000332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a11"
                                 x3="-2.137259"
                                 y3="-2.714875"
                                 z3="1.063852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.330413"
                                 y3="3.064941"
                                 z3="-2.177654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-2.474385"
                                 y3="5.120795"
                                 z3="-0.146214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="4.380765"
                                 y3="1.516893"
                                 z3="-1.706429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.977278"
                                 y3="0.525526"
                                 z3="-2.890616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-5.455881"
                                 y3="-2.071795"
                                 z3="1.327937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-4.422746"
                                 y3="-1.493225"
                                 z3="-1.268146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.220385"
                                 y3="3.406414"
                                 z3="-0.296264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.957809"
                                 y3="2.398009"
                                 z3="0.508117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.467215"
                                 y3="2.386343"
                                 z3="-0.970533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.210556"
                                 y3="1.106143"
                                 z3="0.023025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.841189"
                                 y3="2.32045"
                                 z3="-0.692446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.88858"
                                 y3="0.266705"
                                 z3="0.919952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.386566"
                                 y3="4.330067"
                                 z3="0.568983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.370836"
                                 y3="2.866079"
                                 z3="1.765675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.525227"
                                 y3="3.198649"
                                 z3="0.164314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.320768"
                                 y3="0.647838"
                                 z3="2.20087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.778954"
                                 y3="4.221195"
                                 z3="0.795521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.062591"
                                 y3="1.974611"
                                 z3="2.619068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.286253"
                                 y3="-0.936438"
                                 z3="0.922637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.333601"
                                 y3="-3.111536"
                                 z3="-0.539737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.018988"
                                 y3="1.727691"
                                 z3="-1.699458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.937509"
                                 y3="0.798073"
                                 z3="-0.993088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.211696"
                                 y3="5.12919"
                                 z3="1.020064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.183059"
                                 y3="3.906557"
                                 z3="2.051527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.604756"
                                 y3="3.10302"
                                 z3="0.314356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.866155"
                                 y3="-0.05822"
                                 z3="2.835414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.284618"
                                 y3="4.933172"
                                 z3="1.454428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.406312"
                                 y3="2.310639"
                                 z3="3.60177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H8Cl6O6S5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">637.1892000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8O6S3.2CCl3S/c13-19(14)9-3-1-5-11(7-9)21(17,18)12-6-2-4-10(8-12)20(15)16;2*2-1(3,4)5/h1-8H;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,25,20,21,22,23,18,19,14,15,16,17,12,13,8,9,7;30,1,2,3,10;31,4,5,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20);2*(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3;2*5.1/rA:39ClClClClClClSS3S3S1S1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0919984 0.0627720 0.0451803</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= 30381 NPrTT= 142442 LenC2= 20956 LenP2D= 56089.</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= 414 RedAO= T EigKep= 8.33D-04 NBF= 414</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414</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= 357 357 357 357 357 MxSgAt= 39 MxSgA2= 39.</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">-5736.15042903332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5734.33428778423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.816141249095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5700.95866415664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">33.375623627588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5732.03779719549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-31.079133038847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5734.51581849643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.478021300945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5736.95000896759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.434190471158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.35977250877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409763541180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.43092595971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071153450943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.58945093020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158524970482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.60799371784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018542787646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.65429612111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046302403272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.65523423586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000938114747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.65375721698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001477018879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.64777349150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005983725485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.65595106624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008177574739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66767963055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011728564315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66813603564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000456405089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66815777268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021737040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66816483447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007061793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66818185211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017017639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66829652788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114675773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66829943234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002904457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66826345462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035977726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830262016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039165547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830456962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001949462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830460933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830462595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830462695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830462732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830462750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830462756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5737.66830462744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000120</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">-5737.66830463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">32</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.720186445506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.463746913111e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.656353363883e+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=      538444 IEndB=      538444 NGot=   939524096 MDV=   939174103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939174103 LenY=   939002266</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523288 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= 560000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 4.07D-14 1.00D-09 XBig12= 2.10D+03 2.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 4.07D-14 1.00D-09 XBig12= 5.17D+03 1.86D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 4.07D-14 1.00D-09 XBig12= 3.46D+01 5.82D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 4.07D-14 1.00D-09 XBig12= 7.92D-02 2.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 4.07D-14 1.00D-09 XBig12= 6.15D-05 5.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 5 Test12= 4.07D-14 1.00D-09 XBig12= 1.56D-08 9.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 6 Test12= 4.07D-14 1.00D-09 XBig12= 3.85D-12 2.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 4.07D-14 1.00D-09 XBig12= 3.14D-15 5.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 642 with 120 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 384.10 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">425.062 -42.973 424.050 -11.106 1.185 303.177</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1078.975 -117.2701049 .770 45.416 -140.434 990.675</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">PT8925.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T03:27:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="161">-100.75009 -100.74871 -100.74332 -100.74222 -100.74203 -100.74112 -88.33066 -88.32904 -88.32654 -88.15063 -88.14894 -18.82699 -18.82481 -18.82446 -18.82216 -18.79877 -18.79817 -10.11300 -10.11156 -10.01693 -10.01485 -10.00839 -10.00731 -9.99304 -9.99206 -9.98692 -9.98508 -9.98442 -9.98301 -9.98183 -9.97948 -9.22823 -9.22693 -9.22174 -9.22074 -9.22065 -9.21966 -7.92273 -7.92179 -7.91925 -7.74993 -7.74807 -7.05492 -7.05362 -7.04838 -7.04773 -7.04721 -7.04660 -7.04046 -7.03943 -7.03919 -7.03809 -7.03370 -7.03321 -7.03272 -7.03245 -7.03204 -7.03193 -7.03139 -7.03090 -5.94259 -5.94235 -5.94059 -5.93989 -5.93987 -5.93981 -5.93778 -5.93732 -5.93526 -5.77336 -5.77148 -5.77014 -5.76837 -5.75830 -5.75639 -1.01834 -1.01560 -1.00372 -0.93546 -0.93290 -0.91411 -0.88017 -0.87882 -0.86513 -0.86319 -0.78601 -0.78493 -0.78161 -0.78103 -0.77978 -0.77102 -0.76376 -0.75795 -0.72416 -0.72241 -0.69120 -0.68031 -0.67802 -0.62737 -0.61495 -0.60317 -0.58259 -0.56461 -0.56228 -0.54463 -0.53253 -0.49430 -0.49114 -0.48825 -0.48266 -0.47827 -0.47226 -0.46973 -0.46675 -0.45842 -0.45606 -0.44797 -0.44728 -0.44682 -0.44559 -0.44120 -0.43903 -0.42532 -0.41930 -0.41791 -0.40586 -0.40257 -0.39646 -0.39523 -0.39078 -0.38921 -0.33093 -0.32907 -0.32575 -0.32521 -0.31678 -0.31178 -0.31019 -0.30967 -0.30782 -0.30625 -0.30492 -0.30304 -0.30277 -0.30022 -0.29921 -0.29628 -0.29400 -0.29258 -0.29128 -0.28932 -0.28602 -0.28390 -0.28321 -0.27914 -0.27664 -0.27441 -0.27351 -0.26825 -0.25602 -0.25401</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.20679 -0.20447 -0.13508 -0.12930 -0.12804 -0.12680 -0.12377 -0.11196 -0.11156 -0.08610 -0.08221 -0.07327 -0.07042 -0.06339 -0.06142 -0.05455 -0.05215 -0.04879 -0.04562 -0.03911 -0.02865 -0.02095 -0.00580 -0.00336 0.02801 0.03727 0.06732 0.07683 0.08476 0.08998 0.09136 0.10719 0.11003 0.12923 0.13578 0.15936 0.16552 0.18856 0.18946 0.19844 0.20088 0.21602 0.22773 0.23631 0.24187 0.25197 0.25682 0.26419 0.26867 0.27348 0.27951 0.28124 0.28252 0.28599 0.28964 0.29556 0.29901 0.30559 0.31030 0.31442 0.32015 0.32531 0.32930 0.33301 0.33508 0.33972 0.34491 0.35021 0.35235 0.35607 0.36294 0.36747 0.39143 0.39647 0.40354 0.40512 0.41361 0.41877 0.42762 0.43372 0.44138 0.44911 0.45726 0.47120 0.49543 0.50233 0.50720 0.51579 0.51750 0.52548 0.53811 0.54098 0.54324 0.54476 0.54819 0.55295 0.55779 0.56097 0.56716 0.57082 0.57487 0.58150 0.58782 0.59283 0.59880 0.60633 0.60774 0.61833 0.62026 0.62172 0.62632 0.62804 0.63386 0.64012 0.64427 0.65199 0.65535 0.66454 0.67451 0.68014 0.68904 0.69721 0.69954 0.70700 0.71122 0.71317 0.72071 0.72272 0.73570 0.73964 0.74551 0.75082 0.75639 0.76327 0.76785 0.77245 0.77502 0.79577 0.79754 0.80449 0.81232 0.81536 0.82324 0.84086 0.84756 0.85445 0.87015 0.87836 0.90112 0.90273 0.91060 0.91527 0.92427 0.93091 0.93638 0.94857 0.96026 0.96955 0.97302 0.97779 1.02254 1.04647 1.05215 1.05567 1.10416 1.11589 1.19970 1.21678 1.28080 1.29135 1.31253 1.32328 1.38639 1.39991 1.41356 1.42914 1.44377 1.49416 4.99860 5.00147 5.00556 5.01179 5.03151 5.05339 5.05777 5.07391 5.07756 5.08131 5.09607 5.11601 5.14130 5.16978 5.17358 5.81933 5.82113 5.82326 5.83438 5.83820 5.84123 5.84664 5.84961 5.86646 5.86831 5.86996 5.87603 5.87806 5.88335 5.89041 5.89970 5.91145 5.92235 7.20872 7.22562 7.26031 7.26918 7.44121 8.49267 8.50611 8.64907 8.65242 8.66641 8.66807 22.19157 22.22672 22.36695 22.36988 22.46723 22.48485 22.48812 22.50564 22.57665 22.59086 22.62531 22.63809 22.70645 22.72331 41.34896 41.35273 41.37283 41.37749 41.40472 41.41196 191.42513 191.44288 191.49721 191.50901 191.70379 217.34311 217.35674 217.52307 217.52567 217.54387 217.54622</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl Cl Cl Cl Cl S S S S S O O O O O O C C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.092155 0.137579 0.165389 0.109749 0.146803 0.170719 0.872660 0.865852 0.864976 0.243061 0.224942 -0.497805 -0.515924 -0.459942 -0.464352 -0.468743 -0.450618 -0.028100 -0.028994 -0.239371 -0.247210 -0.091469 -0.082143 -0.240006 -0.228285 -0.197419 -0.219742 -0.186955 -0.179104 -0.724347 -0.720206 0.325393 0.334304 0.297021 0.293261 0.300996 0.300317 0.262736 0.262820</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">Cl Cl Cl Cl Cl Cl S S S S S O O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.092155 0.137579 0.165389 0.109749 0.146803 0.170719 0.872660 0.865852 0.864976 0.243061 0.224942 -0.497805 -0.515924 -0.459942 -0.464352 -0.468743 -0.450618 -0.028100 -0.028994 0.086022 0.087094 -0.091469 -0.082143 0.057015 0.064976 0.103577 0.080576 0.075781 0.083716 -0.724347 -0.720206</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">1.18956268e-01 1.62932838e+00 3.32080075e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.25062223e+02 -4.29727464e+01 4.24049795e+02 -1.11055313e+01 1.18516811e+00 3.03177235e+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">-3.9821 -1.1454 -0.0018 0.0027 0.0027 3.5471 5.9658 10.6485 16.2470</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">4.9263 10.0826 16.2239 18.4986 23.9493 24.3089 32.9436 40.2529 54.7030 56.8193 61.3005 64.9656 65.5103 77.8484 83.9325 133.9377 138.3576 141.1097 145.1769 152.7631 157.4163 162.8868 167.8888 181.2675 194.8748 199.3637 208.8123 213.8199 227.8819 229.0146 232.5685 251.5461 256.2912 269.1513 281.3886 281.7067 284.6292 286.1334 297.4515 304.0479 319.8076 366.4059 371.8576 373.2064 383.2021 396.6128 399.2543 408.8176 414.2501 420.8133 425.4771 454.0586 473.8765 549.0339 559.1076 600.0201 605.3772 623.1626 624.9102 637.3331 640.2227 675.7913 677.9814 683.5681 691.3835 716.6204 717.2785 789.3130 804.6040 807.7998 809.4142 812.9888 912.6588 921.6689 934.8160 942.9953 945.6152 947.3280 949.8504 962.1199 966.1104 1003.1447 1005.0853 1035.2167 1037.0685 1049.3063 1057.5276 1088.6980 1093.9457 1172.3072 1175.0259 1264.0119 1268.8006 1385.9019 1388.2511 1407.1427 1410.1276 1432.2754 1435.3536 1565.7690 1568.6410 1590.1034 1592.7847 3144.1043 3147.2763 3151.5932 3152.8491 3160.2314 3164.0840 3178.2668 3179.5449</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">21.7836 15.3705 26.2338 17.2362 17.7324 26.1638 18.9165 11.1858 7.1879 12.3084 11.1424 22.2541 21.8541 14.4636 11.6015 9.6624 19.0022 12.2088 10.5500 13.3273 11.9787 8.8561 8.4350 7.6624 14.2784 22.6018 10.3392 10.3460 26.0550 22.9715 6.6243 6.9767 8.3981 10.6082 30.5337 30.6507 27.7116 26.8310 18.4507 22.6959 14.5749 6.7957 11.1759 12.6520 8.7364 18.0114 20.6257 11.1286 14.1934 4.6724 6.5546 4.0924 7.4155 6.5190 6.4304 13.0544 12.9028 7.2224 7.2915 12.5524 12.8334 2.5339 3.3360 4.9667 8.8261 13.1775 13.1878 11.6825 13.0308 8.5653 1.4778 1.3886 1.4140 1.4566 9.2889 10.7107 8.5715 1.5418 1.4334 6.9817 6.1560 1.3733 1.3726 6.5902 6.4680 1.6787 1.7572 1.5517 1.5686 1.0907 1.0916 1.2812 1.2710 8.1840 8.0203 2.5444 2.5532 2.1471 2.1542 6.6221 6.5273 7.6766 7.7084 1.0931 1.0929 1.0889 1.0884 1.0923 1.0919 1.0994 1.0993</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0003 0.0009 0.0041 0.0035 0.0060 0.0091 0.0121 0.0107 0.0127 0.0234 0.0247 0.0553 0.0553 0.0516 0.0482 0.1021 0.2143 0.1432 0.1310 0.1832 0.1749 0.1384 0.1401 0.1483 0.3195 0.5293 0.2656 0.2787 0.7972 0.7098 0.2111 0.2601 0.3250 0.4528 1.4244 1.4331 1.3227 1.2943 0.9618 1.2362 0.8783 0.5375 0.9105 1.0383 0.7559 1.6693 1.9371 1.0958 1.4350 0.4875 0.6991 0.4971 0.9811 1.1578 1.1843 2.7691 2.7860 1.6525 1.6777 3.0041 3.0992 0.6818 0.9035 1.3673 2.4857 3.9871 3.9976 4.2883 4.9703 3.2931 0.5704 0.5408 0.6939 0.7290 4.7826 5.6116 4.5158 0.8152 0.7619 3.8078 3.3854 0.8142 0.8170 4.1612 4.0986 1.0890 1.1579 1.0836 1.1060 0.8832 0.8880 1.2061 1.2056 9.2615 9.1070 2.9683 2.9913 2.5951 2.6148 9.5654 9.4631 11.4360 11.5220 6.3667 6.3782 6.3721 6.3747 6.4273 6.4406 6.5434 6.5481</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1879 0.9292 0.1159 0.2863 0.1773 0.0749 0.1951 0.9485 1.7105 0.1635 0.2162 0.5345 0.5696 5.4687 1.2152 1.5737 3.6553 1.8525 1.5856 2.3896 0.6530 6.2680 2.1643 0.6286 1.0239 0.4753 2.4233 1.8742 0.8869 1.9807 1.8203 11.5826 19.4307 1.7058 4.5019 2.1852 12.1845 7.9339 3.4892 6.8863 1.9321 10.2436 21.9858 22.9143 33.3287 82.4224 20.5182 15.8407 18.1499 20.9586 25.8616 119.5669 118.3079 15.1052 7.6742 16.7845 135.0918 1.5913 5.7933 152.1067 206.1489 35.4656 17.7455 14.8699 16.1136 271.1638 137.6992 109.9834 78.9936 77.8567 4.9975 18.1468 6.9437 12.9919 50.2459 48.5757 38.9872 6.0787 2.1529 1.6226 16.0924 0.0343 0.5712 1.1951 2.8801 25.7688 23.5316 14.6478 17.1402 4.4427 4.6551 6.1077 9.0295 7.4634 5.6509 17.2780 63.0982 15.4889 12.6881 7.4436 7.4464 3.1828 4.4622 5.6701 20.6709 0.7812 3.1897 10.5845 8.7402 2.5197 2.2333</array>
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                  <atom elementType="O"
                        id="a13"
                        x3="2.351988"
                        y3="4.436844"
                        z3="0.381785"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-4.859123"
                        y3="1.270496"
                        z3="1.005948"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-2.714061"
                        y3="0.180609"
                        z3="2.546308"/>
                  <atom elementType="O"
                        id="a16"
                        x3="5.078925"
                        y3="-2.951664"
                        z3="-0.495462"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.720347"
                        y3="-2.240695"
                        z3="1.910894"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.001396"
                        y3="2.856831"
                        z3="0.238922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.760711"
                        y3="1.673323"
                        z3="-0.139087"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.835579"
                        y3="1.897033"
                        z3="0.827343"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.863556"
                        y3="0.383966"
                        z3="0.404141"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.156875"
                        y3="1.900333"
                        z3="0.354433"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.61189"
                        y3="-0.517964"
                        z3="-0.36746"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.418794"
                        y3="3.787539"
                        z3="-0.724094"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.377172"
                        y3="2.080669"
                        z3="-1.332895"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.65715"
                        y3="2.790254"
                        z3="-0.610422"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.245436"
                        y3="-0.199136"
                        z3="-1.5798"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.768247"
                        y3="3.75048"
                        z3="-1.147791"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.129713"
                        y3="1.127309"
                        z3="-2.058364"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.535071"
                        y3="-1.259734"
                        z3="-1.530325"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.676581"
                        y3="-3.703496"
                        z3="0.775984"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.499266"
                        y3="1.233609"
                        z3="1.632519"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.429587"
                        y3="0.121413"
                        z3="1.376089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.284693"
                        y3="4.538342"
                        z3="-1.100114"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.294888"
                        y3="3.12129"
                        z3="-1.66441"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.707735"
                        y3="2.75107"
                        z3="-0.913367"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.833062"
                        y3="-0.952871"
                        z3="-2.113834"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.130647"
                        y3="4.470253"
                        z3="-1.887629"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.630373"
                        y3="1.414767"
                        z3="-2.987594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">637.1892000000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8O6S3.2CCl3S/c13-19(14)9-3-1-5-11(7-9)21(17,18)12-6-2-4-10(8-12)20(15)16;2*2-1(3,4)5/h1-8H;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,25,20,21,22,23,18,19,14,15,16,17,12,13,8,9,7;30,1,2,3,10;31,4,5,6,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20);2*(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3;2*5.1/rA:39ClClClClClClSS3S3S1S1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;s7;s7;s8;s8;s9;s9;s7;s7;s18;s19;s8s20;s9s21;s18;s19;s22;s23;s24s26;s25s27;s1s2s3s10;s4s5s6s11;s20;s21;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
