<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.55459"
                        y3="0.62383"
                        z3="0.86033"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.55854"
                        y3="0.62506"
                        z3="-0.85744"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-6.05849"
                        y3="0.8614"
                        z3="1.06883"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.06032"
                        y3="0.84576"
                        z3="-1.0652"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.21403"
                        y3="-0.24279"
                        z3="0.05887"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.21322"
                        y3="-0.25965"
                        z3="-0.0615"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.88333"
                        y3="1.76117"
                        z3="1.45464"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.88779"
                        y3="1.7549"
                        z3="-1.4433"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.83113"
                        y3="-0.32889"
                        z3="-0.42966"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83053"
                        y3="-0.3452"
                        z3="0.42766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81286"
                        y3="-0.65814"
                        z3="0.66714"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.81026"
                        y3="-0.6642"
                        z3="-0.67025"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.92867"
                        y3="-0.24174"
                        z3="0.54846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.92747"
                        y3="-0.26355"
                        z3="-0.55294"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.65387"
                        y3="0.73898"
                        z3="0.80411"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.65549"
                        y3="0.72586"
                        z3="-0.80032"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-8.36517"
                        y3="-0.01321"
                        z3="1.0068"/>
                  <atom elementType="C"
                        id="a18"
                        x3="8.36445"
                        y3="-0.03598"
                        z3="-1.0103"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.54124"
                        y3="0.57602"
                        z3="-1.01077"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.85062"
                        y3="-1.16362"
                        z3="-1.1763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.54364"
                        y3="0.55643"
                        z3="1.01532"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.84845"
                        y3="-1.18514"
                        z3="1.16851"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.34398"
                        y3="-1.64318"
                        z3="0.48733"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3057"
                        y3="-0.7450"
                        z3="1.66307"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.30245"
                        y3="-0.74922"
                        z3="-1.66665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.33624"
                        y3="-1.64755"
                        z3="-0.49465"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.85861"
                        y3="-0.22573"
                        z3="-0.56474"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.5646"
                        y3="-1.24458"
                        z3="0.8681"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.85793"
                        y3="-0.25516"
                        z3="0.56037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.56036"
                        y3="-1.26304"
                        z3="-0.87946"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.2700"
                        y3="1.09364"
                        z3="2.04497"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.27182"
                        y3="1.08388"
                        z3="-2.03994"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.03794"
                        y3="-0.74393"
                        z3="0.54092"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.72525"
                        y3="0.98523"
                        z3="0.72437"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.47886"
                        y3="-0.11157"
                        z3="2.09196"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.72752"
                        y3="0.95943"
                        z3="-0.72106"/>
                  <atom elementType="H"
                        id="a37"
                        x3="9.0353"
                        y3="-0.77187"
                        z3="-0.54981"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.4774"
                        y3="-0.12709"
                        z3="-2.09616"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.97237"
                        y3="1.94429"
                        z3="1.04188"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.36558"
                        y3="2.63109"
                        z3="1.65053"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.97747"
                        y3="1.93779"
                        z3="-1.02899"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.37256"
                        y3="2.62478"
                        z3="-1.63312"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C10H24N6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.2771999999998</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/C10H24N6S2/c1-3-13-9(11)15-5-7-17-18-8-6-16-10(12)14-4-2/h13-14H,3-8,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSNNN2N2NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;s1s9;s2s10;s3;s4;s3s5s7;s4s6s8;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;/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-7162.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=000216945.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 11 12 13 15 31 14 16 32 9 15 10 16 15 39 40 16 41 42 11 19 20 12 21 22 23 24 25 26 17 27 28 18 29 30 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.0469 1.8067 1.8067 1.4983 1.4346 1.0254 1.4983 1.4346 1.0255 1.4692 1.3087 1.4692 1.3087 1.4359 1.0167 1.0138 1.4359 1.0167 1.0138 1.5324 1.1138 1.1201 1.5324 1.1138 1.1201 1.1057 1.1146 1.1146 1.1057 1.5251 1.1155 1.1137 1.5251 1.1155 1.1137 1.0971 1.0983 1.0955 1.0983 1.0971 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">2 1 13 13 15 14 14 16 9 10 15 15 39 16 16 41 5 5 5 11 11 19 6 6 6 12 12 21 1 1 1 9 9 23 2 2 2 10 10 25 3 3 3 17 17 27 4 4 4 18 18 29 3 3 5 4 4 6 13 13 13 33 33 34 14 14 14 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 12 15 31 31 16 32 32 15 16 39 40 40 41 42 42 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 5 7 7 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">106.824 106.8214 116.2145 112.1833 113.3865 116.215 112.1816 113.383 123.3438 123.3584 115.157 116.3053 110.4933 115.1593 116.304 110.4928 113.5826 111.7684 104.4148 112.0269 109.1804 105.2006 113.5905 111.7739 104.4081 112.0271 109.1732 105.1991 112.7602 110.7448 105.5276 110.9051 111.2517 105.2714 112.7666 105.5309 110.7378 111.2462 110.9043 105.2749 109.4109 107.43 111.9271 110.9114 110.8902 106.1883 109.4094 107.4316 111.9273 110.9109 110.8903 106.1885 119.8782 112.4003 127.711 119.8746 112.3949 127.7201 110.4989 111.5766 112.4572 107.1713 107.289 107.5967 111.5758 110.4992 112.4569 107.172 107.596 107.2898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">11 2 2 2 1 1 1 15 15 15 31 31 31 13 13 31 31 16 16 16 32 32 32 14 14 32 32 15 15 15 9 9 16 16 16 10 10 39 39 40 40 41 41 42 42 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">2 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 9 9 9 15 15 10 10 10 16 16 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">12 9 23 24 10 25 26 17 27 28 17 27 28 5 7 5 7 18 29 30 18 29 30 6 8 6 8 11 19 20 3 7 12 21 22 4 8 3 5 3 5 4 6 4 6 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-83.9537 -66.5399 58.3978 171.8234 -66.563 171.8012 58.3731 175.6297 -63.8878 52.3042 42.8975 163.38 -80.428 4.9804 -173.932 137.1602 -41.7523 175.652 -63.866 52.3274 42.9265 163.4085 -80.3981 4.9766 -173.9373 137.1505 -41.7635 71.497 -56.4519 -169.6649 170.3759 -10.8951 71.5086 -56.452 -169.662 170.3735 -10.896 -157.7981 23.3939 -26.2204 154.9716 -157.8265 23.3641 -26.2485 154.942 -120.085 115.0646 -1.7481 7.7303 -117.1201 126.0673 123.847 -1.0033 -117.816 -119.8921 -1.5504 115.2626 7.9378 126.2795 -116.9075 124.0483 -117.6101 -0.797 173.4295 54.3 -66.7126 55.0947 -64.0348 174.9525 -62.6338 178.2367 57.224 54.2968 173.4268 -66.7143 -64.0387 55.0913 174.9502 178.2328 -62.6372 57.2217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 65428 LenC2= 9890 LenP2D= 29462.</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= 244 RedAO= T EigKep= 4.43D-03 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 18 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="120">0.00179 0.00337 0.00354 0.00391 0.00414 0.00434 0.00515 0.00670 0.00754 0.00940 0.01100 0.01217 0.01220 0.01234 0.01236 0.01299 0.01389 0.01451 0.01680 0.02022 0.03160 0.03452 0.04190 0.04200 0.04450 0.04648 0.04740 0.05106 0.05316 0.05349 0.05361 0.05522 0.05524 0.05650 0.05650 0.05969 0.06141 0.06153 0.06982 0.09118 0.09160 0.11005 0.11391 0.11718 0.11818 0.12645 0.12696 0.13340 0.13979 0.14021 0.14247 0.14276 0.14711 0.14953 0.15409 0.15985 0.15995 0.16000 0.16000 0.16001 0.16011 0.16022 0.16044 0.16186 0.21353 0.21857 0.21905 0.22218 0.22266 0.22340 0.23005 0.23739 0.24850 0.25005 0.25010 0.25251 0.25316 0.25802 0.26444 0.27132 0.29085 0.29792 0.29888 0.30451 0.31253 0.31547 0.32024 0.32034 0.32118 0.32124 0.32187 0.32207 0.32209 0.32365 0.32560 0.32998 0.33065 0.33402 0.33868 0.33921 0.34006 0.34088 0.34183 0.34296 0.35169 0.36619 0.39388 0.39889 0.40363 0.43083 0.43481 0.43963 0.44717 0.45288 0.45428 0.46069 0.47848 0.57768 0.66621 0.72657</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41348319D-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">0.00263051 0.00000369 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000012 0.00000012</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 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">4.31672 3.60692 3.60694 2.78119 2.64697 1.93183 2.78122 2.64695 1.93184 2.77789 2.49269 2.77779 2.49271 2.65595 1.92687 1.92242 2.65599 1.92673 1.92239 2.91173 2.10783 2.09859 2.91160 2.10780 2.09860 2.08568 2.08904 2.08905 2.08568 2.90819 2.08487 2.09892 2.90819 2.08489 2.09889 2.08747 2.08759 2.09319 2.08760 2.08745 2.09318 1.74967 1.74948 2.11699 2.04011 2.03543 2.11687 2.04006 2.03537 2.10205 2.10221 2.07318 2.11441 2.09560 2.07340 2.11429 2.09549 1.97909 1.99768 1.86733 1.89916 1.84673 1.86382 1.97886 1.99801 1.86736 1.89908 1.84665 1.86383 1.99752 1.86096 1.81111 1.95550 1.92269 1.90897 1.99730 1.81108 1.86111 1.92279 1.95549 1.90898 1.93163 1.87380 1.93699 1.94307 1.92762 1.84860 1.93148 1.87399 1.93698 1.94299 1.92768 1.84860 2.08889 1.97650 2.21757 2.08874 1.97635 2.21785 1.92429 1.93561 1.94702 1.89158 1.87490 1.88838 1.93567 1.92429 1.94695 1.89155 1.88842 1.87493 -1.51744 -1.30939 0.86305 2.87796 -1.30622 2.88114 0.86618 -2.87049 -0.74664 1.26602 0.73073 2.85459 -1.41593 -0.08329 3.03674 2.59984 -0.56332 -2.87306 -0.74927 1.26349 0.72872 2.85250 -1.41791 -0.08320 3.03658 2.59938 -0.56403 1.77971 -0.41324 -2.47422 2.89738 -0.21938 1.78165 -0.41128 -2.47247 2.89716 -0.21931 2.67481 -0.49026 -0.46876 2.64936 2.67453 -0.49082 -0.46976 2.64808 -1.37766 2.78418 0.65484 0.86694 -1.25441 2.89944 2.86417 0.74281 -1.38652 -1.37701 0.65537 2.78479 0.86779 2.90017 -1.25360 2.86494 -1.38586 0.74356 3.13590 1.04070 -1.06561 1.05333 -1.04187 3.13501 -0.99520 -3.09039 1.08649 1.04070 3.13589 -1.06564 -1.04196 1.05324 3.13489 -3.09048 -0.99528 1.08637</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">-0.00002 -0.00002 -0.00003 -0.00004 -0.00006 -0.00003 -0.00005 -0.00005 -0.00003 0.00003 0.00005 0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00003 -0.00004 -0.00002 0.00004 -0.00003 0.00001 0.00006 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00015 0.00011 0.00012 0.00000 -0.00005 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00003 0.00004 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00006 -0.00005 0.00000 0.00007 -0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00011 -0.00011 -0.00001 -0.00001 0.00009 -0.00002 -0.00002 0.00009 -0.00004 -0.00006 -0.00004 0.00003 0.00001 -0.00006 0.00005 0.00001 0.00015 -0.00007 0.00000 -0.00004 -0.00008 0.00002 0.00015 -0.00008 0.00002 -0.00005 -0.00006 0.00002 0.00004 -0.00007 0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00001 -0.00005 -0.00004 0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00005 0.00010 -0.00006 -0.00003 0.00010 -0.00007 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00036 -0.00050 -0.00056 -0.00053 -0.00160 -0.00158 -0.00158 0.00007 0.00005 0.00007 -0.00012 -0.00014 -0.00012 0.00010 -0.00027 0.00026 -0.00011 0.00001 0.00001 0.00002 -0.00014 -0.00014 -0.00013 0.00005 -0.00014 0.00017 -0.00002 -0.00020 -0.00023 -0.00021 -0.00016 0.00027 -0.00071 -0.00070 -0.00068 -0.00008 0.00014 0.00005 -0.00035 0.00075 0.00035 0.00003 -0.00018 0.00071 0.00051 -0.00021 -0.00013 -0.00016 -0.00021 -0.00013 -0.00016 -0.00024 -0.00016 -0.00019 -0.00024 -0.00025 -0.00023 -0.00028 -0.00028 -0.00026 -0.00031 -0.00032 -0.00030 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 -0.00015 -0.00014 -0.00015 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00011 -0.00012 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00030 -0.00025 -0.00028 -0.00012 -0.00007 -0.00007 -0.00012 -0.00002 -0.00007 0.00001 0.00001 -0.00001 -0.00005 0.00005 -0.00012 -0.00005 0.00006 -0.00011 -0.00004 0.00002 0.00003 0.00000 0.00005 0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 0.00001 0.00005 0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00025 0.00021 0.00009 0.00014 0.00001 0.00013 0.00013 0.00001 0.00010 -0.00003 0.00009 -0.00004 -0.00006 0.00008 -0.00006 -0.00003 -0.00036 0.00016 -0.00007 0.00014 0.00012 0.00001 -0.00034 0.00007 -0.00003 0.00009 0.00021 0.00005 -0.00006 0.00013 -0.00009 0.00015 -0.00005 -0.00011 -0.00005 -0.00013 0.00016 -0.00008 0.00019 -0.00011 0.00000 0.00003 0.00006 -0.00004 -0.00003 -0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00008 -0.00002 0.00010 0.00000 0.00003 -0.00004 0.00000 0.00010 -0.00003 -0.00001 -0.00003 -0.00003 0.00009 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00018 -0.00056 -0.00031 -0.00042 -0.00110 -0.00089 -0.00077 -0.00008 -0.00011 -0.00009 -0.00067 -0.00069 -0.00067 -0.00001 -0.00017 0.00060 0.00045 -0.00018 -0.00018 -0.00017 -0.00082 -0.00082 -0.00081 -0.00015 -0.00030 0.00051 0.00037 0.00041 0.00038 0.00032 0.00003 0.00021 0.00087 0.00099 0.00092 0.00059 0.00076 0.00044 0.00027 -0.00079 -0.00096 0.00098 0.00082 -0.00082 -0.00098 0.00053 0.00028 0.00035 0.00059 0.00034 0.00041 0.00073 0.00048 0.00055 0.00095 0.00070 0.00062 0.00084 0.00059 0.00051 0.00104 0.00079 0.00072 0.00054 0.00049 0.00049 0.00053 0.00048 0.00047 0.00060 0.00055 0.00054 0.00048 0.00052 0.00048 0.00044 0.00049 0.00044 0.00051 0.00055 0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">-0.00015 -0.00014 -0.00016 -0.00012 -0.00011 -0.00006 -0.00012 -0.00007 -0.00006 0.00004 0.00004 0.00003 -0.00001 0.00005 -0.00009 -0.00004 0.00005 -0.00007 -0.00003 0.00007 -0.00002 0.00000 0.00012 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00005 0.00001 0.00002 0.00005 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00014 0.00011 0.00008 0.00012 0.00011 0.00011 0.00011 0.00010 0.00006 -0.00008 0.00005 0.00000 -0.00005 0.00003 -0.00001 -0.00002 -0.00021 0.00010 -0.00007 0.00010 0.00004 0.00004 -0.00019 -0.00002 -0.00001 0.00004 0.00016 0.00006 -0.00002 0.00007 -0.00007 0.00013 -0.00005 -0.00007 0.00000 -0.00014 0.00011 -0.00012 0.00021 -0.00008 0.00001 0.00005 0.00002 -0.00006 -0.00001 -0.00001 0.00001 0.00006 0.00000 -0.00004 -0.00002 -0.00001 -0.00013 0.00008 0.00004 -0.00003 0.00014 -0.00011 -0.00001 0.00007 -0.00002 0.00000 -0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00053 -0.00107 -0.00086 -0.00095 -0.00270 -0.00246 -0.00235 -0.00002 -0.00006 -0.00002 -0.00079 -0.00083 -0.00080 0.00009 -0.00044 0.00086 0.00034 -0.00017 -0.00018 -0.00015 -0.00096 -0.00096 -0.00094 -0.00010 -0.00044 0.00068 0.00035 0.00020 0.00016 0.00010 -0.00013 0.00048 0.00016 0.00029 0.00024 0.00051 0.00089 0.00049 -0.00008 -0.00004 -0.00061 0.00101 0.00064 -0.00011 -0.00047 0.00033 0.00015 0.00020 0.00038 0.00020 0.00025 0.00049 0.00032 0.00036 0.00070 0.00045 0.00040 0.00056 0.00030 0.00025 0.00073 0.00047 0.00042 0.00043 0.00039 0.00037 0.00040 0.00036 0.00034 0.00045 0.00041 0.00039 0.00041 0.00044 0.00040 0.00035 0.00039 0.00034 0.00040 0.00043 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">4.31657 3.60678 3.60678 2.78107 2.64686 1.93177 2.78109 2.64688 1.93178 2.77793 2.49274 2.77781 2.49270 2.65600 1.92678 1.92237 2.65603 1.92665 1.92236 2.91181 2.10780 2.09859 2.91172 2.10777 2.09861 2.08569 2.08905 2.08906 2.08570 2.90820 2.08492 2.09893 2.90821 2.08494 2.09890 2.08745 2.08758 2.09321 2.08759 2.08744 2.09320 1.74981 1.74959 2.11706 2.04024 2.03553 2.11698 2.04017 2.03547 2.10211 2.10213 2.07323 2.11441 2.09555 2.07343 2.11429 2.09546 1.97888 1.99777 1.86726 1.89926 1.84677 1.86386 1.97867 1.99799 1.86735 1.89912 1.84681 1.86389 1.99751 1.86103 1.81105 1.95563 1.92264 1.90889 1.99731 1.81095 1.86122 1.92267 1.95570 1.90890 1.93163 1.87384 1.93701 1.94301 1.92761 1.84859 1.93149 1.87404 1.93697 1.94295 1.92766 1.84860 2.08876 1.97658 2.21760 2.08871 1.97649 2.21774 1.92428 1.93568 1.94700 1.89158 1.87487 1.88837 1.93572 1.92429 1.94693 1.89155 1.88840 1.87490 -1.51797 -1.31046 0.86219 2.87701 -1.30892 2.87868 0.86383 -2.87051 -0.74669 1.26600 0.72994 2.85376 -1.41673 -0.08320 3.03630 2.60070 -0.56298 -2.87323 -0.74945 1.26334 0.72776 2.85154 -1.41885 -0.08330 3.03614 2.60006 -0.56368 1.77991 -0.41308 -2.47412 2.89725 -0.21891 1.78181 -0.41099 -2.47224 2.89767 -0.21841 2.67530 -0.49034 -0.46880 2.64874 2.67554 -0.49017 -0.46987 2.64761 -1.37733 2.78433 0.65503 0.86732 -1.25421 2.89968 2.86466 0.74313 -1.38616 -1.37631 0.65582 2.78519 0.86835 2.90047 -1.25334 2.86567 -1.38539 0.74398 3.13632 1.04109 -1.06524 1.05373 -1.04151 3.13535 -0.99474 -3.08998 1.08688 1.04110 3.13633 -1.06524 -1.04160 1.05363 3.13524 -3.09008 -0.99485 1.08676</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">0.000065 0.000018 0.009498 0.002630</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">-2.688464e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 11 12 13 15 31 14 16 32 9 15 10 16 15 39 40 16 41 42 11 19 20 12 21 22 23 24 25 26 17 27 28 18 29 30 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">2.2843 1.9087 1.9087 1.4717 1.4007 1.0223 1.4718 1.4007 1.0223 1.47 1.3191 1.4699 1.3191 1.4055 1.0197 1.0173 1.4055 1.0196 1.0173 1.5408 1.1154 1.1105 1.5408 1.1154 1.1105 1.1037 1.1055 1.1055 1.1037 1.539 1.1033 1.1107 1.5389 1.1033 1.1107 1.1046 1.1047 1.1077 1.1047 1.1046 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">2 1 13 13 15 14 14 16 9 10 15 15 39 16 16 41 5 5 5 11 11 19 6 6 6 12 12 21 1 1 1 9 9 23 2 2 2 10 10 25 3 3 3 17 17 27 4 4 4 18 18 29 3 3 5 4 4 6 13 13 13 33 33 34 14 14 14 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 12 15 31 31 16 32 32 15 16 39 40 40 41 42 42 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 5 7 7 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">100.2484 100.238 121.2943 116.89 116.6214 121.2875 116.8869 116.6183 120.4383 120.4477 118.7843 121.1467 120.0688 118.7973 121.14 120.0625 113.3933 114.4584 106.9902 108.8137 105.8098 106.7893 113.3805 114.4773 106.992 108.8093 105.8054 106.7894 114.4496 106.6252 103.7692 112.0421 110.1621 109.3757 114.437 103.7674 106.634 110.1679 112.0414 109.3765 110.6741 107.3606 110.9815 111.3297 110.4445 105.9169 110.6654 107.3715 110.9806 111.325 110.448 105.9172 119.6844 113.2451 127.0571 119.6761 113.2366 127.0737 110.2537 110.9026 111.5562 108.3796 107.4241 108.1962 110.9055 110.2535 111.5518 108.3781 108.1982 107.4254</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">11 2 2 2 1 1 1 15 15 15 31 31 31 13 13 31 31 16 16 16 32 32 32 14 14 32 32 15 15 15 9 9 16 16 16 10 10 39 39 40 40 41 41 42 42 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">2 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 9 9 9 15 15 10 10 10 16 16 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">12 9 23 24 10 25 26 17 27 28 17 27 28 5 7 5 7 18 29 30 18 29 30 6 8 6 8 11 19 20 3 7 12 21 22 4 8 3 5 3 5 4 6 4 6 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-86.9428 -75.0225 49.4494 164.8947 -74.8408 165.0774 49.6283 -164.4672 -42.7791 72.5379 41.8679 163.556 -81.127 -4.772 173.9924 148.9598 -32.2757 -164.6144 -42.9303 72.3928 41.7524 163.4364 -81.2404 -4.7669 173.9833 148.9334 -32.3164 101.9696 -23.6769 -141.7624 166.0076 -12.5698 102.0811 -23.5644 -141.6623 165.9952 -12.5654 153.2551 -28.0899 -26.858 151.7969 153.2394 -28.1217 -26.9154 151.7236 -78.9339 159.5215 37.5194 49.6721 -71.8725 166.1254 164.1048 42.5602 -79.4419 -78.897 37.55 159.5567 49.7206 166.1676 -71.8257 164.1491 -79.4039 42.6028 179.6736 59.6277 -61.0549 60.3513 -59.6946 179.6229 -57.0205 -177.0664 62.251 59.6276 179.6733 -61.0566 -59.6996 60.346 179.6162 -177.0712 -57.0256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.554594"
                                 y3="0.623825"
                                 z3="0.860333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.558537"
                                 y3="0.625062"
                                 z3="-0.857438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.058492"
                                 y3="0.861398"
                                 z3="1.068829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.060325"
                                 y3="0.845758"
                                 z3="-1.065197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.214035"
                                 y3="-0.242785"
                                 z3="0.058868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.213224"
                                 y3="-0.259646"
                                 z3="-0.061503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.883334"
                                 y3="1.761168"
                                 z3="1.454636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.887787"
                                 y3="1.754901"
                                 z3="-1.443295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.831125"
                                 y3="-0.328886"
                                 z3="-0.429656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.830529"
                                 y3="-0.3452"
                                 z3="0.427661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.812863"
                                 y3="-0.658136"
                                 z3="0.667135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.81026"
                                 y3="-0.664203"
                                 z3="-0.670247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.928668"
                                 y3="-0.241742"
                                 z3="0.548461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.927474"
                                 y3="-0.263548"
                                 z3="-0.552942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.65387"
                                 y3="0.738982"
                                 z3="0.804112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.655487"
                                 y3="0.725857"
                                 z3="-0.800319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.365167"
                                 y3="-0.013213"
                                 z3="1.006802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="8.364446"
                                 y3="-0.035984"
                                 z3="-1.010297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.541235"
                                 y3="0.576019"
                                 z3="-1.010774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.850619"
                                 y3="-1.163619"
                                 z3="-1.176298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.543638"
                                 y3="0.55643"
                                 z3="1.015321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.848447"
                                 y3="-1.185144"
                                 z3="1.16851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.34398"
                                 y3="-1.643181"
                                 z3="0.487331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.305704"
                                 y3="-0.744998"
                                 z3="1.663068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.30245"
                                 y3="-0.749224"
                                 z3="-1.666654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.336242"
                                 y3="-1.647548"
                                 z3="-0.494653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.858605"
                                 y3="-0.225733"
                                 z3="-0.564737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.564603"
                                 y3="-1.244578"
                                 z3="0.868101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.857933"
                                 y3="-0.255158"
                                 z3="0.56037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.560356"
                                 y3="-1.263044"
                                 z3="-0.879459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.269996"
                                 y3="1.093644"
                                 z3="2.044967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.271818"
                                 y3="1.083881"
                                 z3="-2.039937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.037944"
                                 y3="-0.743931"
                                 z3="0.540919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.725249"
                                 y3="0.98523"
                                 z3="0.724366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.478858"
                                 y3="-0.111573"
                                 z3="2.091955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.727517"
                                 y3="0.959427"
                                 z3="-0.721064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.035297"
                                 y3="-0.771871"
                                 z3="-0.549812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.4774"
                                 y3="-0.127087"
                                 z3="-2.096159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.972372"
                                 y3="1.944292"
                                 z3="1.041883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.365576"
                                 y3="2.631094"
                                 z3="1.650525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.977466"
                                 y3="1.937785"
                                 z3="-1.028992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.372555"
                                 y3="2.62478"
                                 z3="-1.633122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C10H24N6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2771999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24N6S2/c1-3-13-9(11)15-5-7-17-18-8-6-16-10(12)14-4-2/h13-14H,3-8,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSNNN2N2NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;s1s9;s2s10;s3;s4;s3s5s7;s4s6s8;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.046900 0.000000 5.512967 6.895755 0.000000 6.893045 5.510131 12.305285 0.000000 3.845110 4.936620 2.375134 10.392830 0.000000 4.935827 3.843561 10.394351 2.375100 8.428135 0.000000 3.567528 5.134846 2.385319 10.298732 2.464419 8.481546 0.000000 5.130379 3.564221 10.297455 2.385251 8.478606 2.464479 8.293875 0.000000 2.784659 3.547227 3.752084 8.991195 1.469187 7.054302 3.004335 7.107279 0.000000 3.547573 2.784751 8.993424 3.752144 7.054954 1.469165 7.111077 3.004779 5.726219 0.000000 1.806652 3.097492 4.527218 8.200595 2.511600 6.083045 3.280250 6.540189 1.532388 4.660082 0.000000 3.097455 1.806670 8.201774 4.527584 6.082872 2.511667 6.543284 3.281126 4.659697 1.532356 3.862078 0.000000 6.440131 7.667212 1.498301 13.133944 2.758430 11.158590 3.755910 11.178076 4.213569 9.760493 5.134095 8.833605 0.000000 7.665906 6.437834 13.135104 1.498303 11.158314 2.758384 11.180493 3.755870 9.759596 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7363993 0.0759491 0.0753865</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="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  </list>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 y3="1.336262"
                                 z3="0.611609">
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                                 x3="5.213697"
                                 y3="1.321195"
                                 z3="-0.60013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.038955"
                                 y3="-0.689024"
                                 z3="0.365456">
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                                 y3="0.629942"
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                                 x3="-7.625668"
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                                 id="a18"
                                 x3="7.630818"
                                 y3="1.579744"
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                                 id="a36"
                                 x3="7.828565"
                                 y3="1.955828"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="8.533196"
                                 y3="1.052639"
                                 z3="-1.43106">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
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                                 y3="2.450946"
                                 z3="-1.738043">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.096115"
                                 y3="1.131332"
                                 z3="-0.268472">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.295797"
                                 y3="2.315179"
                                 z3="-0.791269">
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                           </atom>
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                                 id="a41"
                                 x3="2.098854"
                                 y3="1.121942"
                                 z3="0.274768">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="2.295544"
                                 z3="0.809643">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H24N6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2771999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24N6S2/c1-3-13-9(11)15-5-7-17-18-8-6-16-10(12)14-4-2/h13-14H,3-8,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSNNN2N2NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;s1s9;s2s10;s3;s4;s3s5s7;s4s6s8;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.321893 9.287951 4.896209 5.877284 13.201674 13.101351 0.000000 7.534247 5.849159 11.839006 2.137822 10.628896 2.962923 9.571447 4.195126 9.589984 4.395887 8.831821 5.108476 13.080465 1.110687 10.595613 2.915658 14.314004 2.190046 8.953870 10.207275 5.114113 4.716684 8.470211 9.604908 4.681172 6.090029 13.100921 13.207326 1.767192 0.000000 5.319449 6.601210 1.022283 10.433116 3.202099 9.663722 2.516365 8.197905 4.479974 8.928775 5.298470 8.255082 2.138228 11.774193 2.071314 9.356127 2.662118 12.868706 4.664291 5.220726 8.310847 9.769766 6.356025 5.309775 8.953942 8.229048 2.983996 2.655632 11.995742 11.904007 0.000000 6.595512 5.319927 10.433569 1.022285 9.664220 3.201927 8.199068 2.516330 8.929540 4.479955 8.251759 5.299122 11.774443 2.138211 9.356915 2.071274 12.869415 2.661244 8.314460 9.770817 4.664462 5.220252 8.226202 8.947980 5.310985 6.356516 11.995600 11.904054 2.983919 2.656289 10.297582 0.000000 8.139458 9.560212 3.432528 13.896324 4.942454 12.818552 5.754927 11.657660 6.335583 11.867583 7.354974 11.010526 2.183025 15.167673 4.645675 12.718008 1.104641 16.362733 6.851658 6.480847 11.286576 12.541534 8.279742 7.059875 11.681123 10.696991 2.543844 2.513143 15.287759 15.232200 3.711478 13.854033 0.000000 7.740735 8.832680 2.745860 13.069790 4.640937 12.165480 4.803332 10.910922 5.949547 11.369832 7.148254 10.462625 2.191315 14.352549 3.993947 11.976232 1.104707 15.500390 6.182365 6.222714 10.865987 12.152046 8.078193 7.113787 11.036753 10.300569 2.549543 3.111388 14.587818 14.357722 2.915971 12.931092 1.791692 0.000000 7.568685 9.013573 2.768226 12.943826 4.858843 12.114352 4.974273 10.678688 6.306020 11.283215 7.204162 10.579214 2.201801 14.288056 4.155794 11.847609 1.107671 15.381533 6.698032 6.745063 10.625518 12.047693 8.236596 6.968610 11.295401 10.415292 3.121589 2.567701 14.472631 14.430832 2.542545 12.814913 1.783241 1.792076 0.000000 8.829041 7.741418 13.069460 2.745754 12.165885 4.642354 10.911457 4.803890 11.370919 5.951462 10.460375 7.149415 14.352061 2.191355 11.976559 3.994889 15.500295 1.104712 10.869875 12.153303 6.185570 6.224395 10.299048 11.031683 7.114231 8.079623 14.586872 14.357178 2.549557 3.111441 12.930156 2.914517 16.450069 15.651258 15.405955 0.000000 9.555216 8.137784 13.896321 3.432439 12.818730 4.942538 11.658337 5.754963 11.868205 6.335773 11.007372 7.354004 15.167500 2.183014 12.718395 4.645816 16.362909 1.104631 11.290062 12.542402 6.853036 6.480918 10.694333 11.675284 7.058130 8.279045 15.287134 15.231978 2.543737 2.513215 13.853508 3.710803 17.302897 16.450329 16.371035 1.791671 0.000000 9.007095 7.566172 12.943180 2.768020 12.113604 4.857937 10.678515 4.973934 11.282573 6.305302 10.574779 7.202458 14.287257 2.201741 11.847173 4.155323 15.381147 1.107665 10.627446 12.047308 6.698455 6.744258 10.411210 11.288588 6.966387 8.235086 14.471363 14.429986 3.121512 2.567638 12.813900 2.541739 16.370493 15.405664 15.335626 1.792098 1.783243 0.000000 2.601870 3.239972 3.241627 7.319795 2.736820 6.400326 1.019656 5.211137 2.773666 5.762219 3.192780 5.011888 4.556096 8.569630 2.096461 6.190008 5.712304 9.770458 2.384734 3.841422 5.335681 6.685461 4.031792 3.813390 5.636380 5.189968 4.741002 4.877564 8.791987 8.603751 3.405193 7.284314 6.657028 5.798826 5.888711 9.961191 10.692991 9.767853 0.000000 4.343766 4.821909 2.566642 8.569482 3.303866 7.938550 1.017298 6.528257 3.845778 7.440655 4.694927 6.675152 4.009065 9.865155 2.118795 7.584465 4.773363 10.954964 3.428464 4.749199 7.028189 8.402082 5.574261 5.202167 7.190302 6.891897 4.328888 4.641624 10.214179 9.871214 2.475463 8.364035 5.823998 4.619387 4.885983 11.154593 11.913371 10.808167 1.764666 0.000000 3.234788 2.606090 7.319001 3.241511 6.400041 2.737377 5.210891 1.019579 5.762361 2.774799 5.008729 3.196128 8.568797 4.556049 6.189679 2.096552 9.770001 5.712192 5.338490 6.685611 2.384705 3.842118 5.187517 5.630735 3.817569 4.034487 8.790340 8.603309 4.741971 4.876722 7.283157 3.404926 10.692430 9.960434 9.768104 5.799368 6.656981 5.887827 4.230008 5.626945 0.000000 4.816948 4.347583 8.568493 2.566574 7.937904 3.303786 6.528416 1.017286 7.440518 3.845888 6.671410 4.697079 9.863809 4.008901 7.584047 2.118735 10.954375 4.773545 7.031054 8.401894 3.428253 4.748303 6.888813 7.183530 5.205070 5.575786 10.212192 9.869591 4.328433 4.641430 8.362719 2.475945 11.912485 11.154291 10.808167 4.619568 5.824066 4.886497 5.627518 6.790316 1.764533 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9094039 0.0927603 0.0873216</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= 209 209 210 210 210 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 65428 LenC2= 10296 LenP2D= 30364.</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= 244 RedAO= T EigKep= 4.39D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 214 215 215 215 215 MxSgAt= 42 MxSgA2= 42.</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">-1518.46972933691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.08873016152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.380999175392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.64899205254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.560261891018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.83566271707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186670664534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.89536258535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059699868275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92216837270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026805787348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92295851823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000790145529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92303759467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079076448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92304638162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008786947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335411795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307736328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335418893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335450183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000312908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335493825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335497303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335497339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335497343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92335497345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1518.92335497</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.513708050893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.641892589709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.076106880002e+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=      200170 IEndB=      200170 NGot=   402653184 MDV=   402529435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529435 LenY=   402469458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.60570366e-03 6.09233052e-01 3.39409235e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008823982 0.022865577 0.073845694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008937791 0.023182924 -0.073735843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011794292 -0.017279390 -0.002775533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011839085 -0.017262554 0.002660795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009791070 0.002051659 -0.001363833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009786601 0.002022525 0.001362113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005512015 -0.007726691 -0.013358423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005502892 -0.007828680 0.013312056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017099390 -0.010680939 -0.015317034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017072545 -0.010858806 0.015242262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012722712 -0.025007978 0.002706212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012604442 -0.025058900 -0.002793986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005432576 0.005371746 -0.007008407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005407532 0.005347275 0.007041922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004263961 0.008395200 0.007169930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004299735 0.008452256 -0.007122849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004471057 0.001271406 -0.003055239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004473378 0.001237573 0.003062003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002873235 0.000493400 0.002847884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003136206 0.006813797 0.005018514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891384 0.000511511 -0.002838676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122110 0.006856764 -0.004973659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002185860 0.002119678 -0.000551464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002034095 0.003563474 -0.005508407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002012550 0.003531048 0.005524805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002180283 0.002129084 0.000560392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000281617 -0.000294452 0.007825304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001171585 0.003521685 -0.000387442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288112 -0.000236589 -0.007827421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001164562 0.003516768 0.000413794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000534196 0.003924072 0.001985516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000541144 0.003934459 -0.001946192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454534 -0.004276409 -0.001729656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169667 0.004501136 -0.001853169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000369038 -0.001100767 0.007826578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181775 0.004486744 0.001883579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002445105 -0.004297949 0.001698794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373086 -0.001045943 -0.007833373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011744796 -0.004675620 0.000554842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009194567 0.006087700 0.004668819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011768311 -0.004640849 -0.000600643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009215456 0.006083054 -0.004630560</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073845694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012118231</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">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">-1518.96945218322</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96955053707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098353852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96954764210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002894979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96955178825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004146156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005676208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000504973832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005783403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001071948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005767281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000161225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005792892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005795245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005795402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005795404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005795413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97005795409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1518.97005795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.513125284937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.685420117942e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.098508320616e+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=      200170 IEndB=      200170 NGot=   402653184 MDV=   402529435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529435 LenY=   402469458</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">
                  <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="244">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-88.102929 -88.102896 -13.997974 -13.997973 -13.992267 -13.992224 -13.945449 -13.945422 -9.980896 -9.980887 -9.926060 -9.926044 -9.915278 -9.915271 -9.913361 -9.913356 -9.885131 -9.885111 -7.701888 -7.701849 -5.726417 -5.726370 -5.720474 -5.720438 -5.710568 -5.710525 -0.879293 -0.879266 -0.797173 -0.796811 -0.775198 -0.774377 -0.731193 -0.697294 -0.671486 -0.668654 -0.640423 -0.604074 -0.566845 -0.562593 -0.552468 -0.531149 -0.504219 -0.496441 -0.479261 -0.479239 -0.458271 -0.458140 -0.422042 -0.416690 -0.412052 -0.411640 -0.391021 -0.386854 -0.385559 -0.384119 -0.365914 -0.355002 -0.351742 -0.341705 -0.331357 -0.331242 -0.329649 -0.324832 -0.316097 -0.309051 -0.306609 -0.294032 -0.287183 -0.286595 -0.276635 -0.215955 -0.213185 -0.197402 -0.196114 -0.177078 -0.176173 -0.170407 -0.168863 -0.099767 -0.000246 0.007057 0.021037 0.024933 0.065883 0.066732 0.085714 0.092300 0.096810 0.109450 0.110559 0.116822 0.119487 0.121656 0.130546 0.132187 0.134535 0.143468 0.145644 0.153295 0.154435 0.162986 0.167008 0.170059 0.176036 0.178653 0.184824 0.188990 0.194338 0.195601 0.205313 0.206755 0.206825 0.211638 0.216104 0.219296 0.233863 0.240698 0.260939 0.262203 0.272045 0.273921 0.276183 0.278242 0.279501 0.286906 0.295322 0.304296 0.305456 0.307187 0.317101 0.320128 0.321883 0.331840 0.332911 0.351988 0.355462 0.372160 0.382673 0.392739 0.395541 0.402352 0.411400 0.419315 0.423673 0.430936 0.447328 0.449985 0.459405 0.463569 0.480606 0.485375 0.522845 0.526718 0.534794 0.544333 0.551190 0.564918 0.576675 0.588410 0.609235 0.623044 0.637306 0.655174 0.664270 0.677506 0.700827 0.702182 0.705838 0.712681 0.741879 0.744445 0.762806 0.763014 0.783249 0.798078 0.815406 0.817849 0.878348 0.883378 0.890728 0.900667 0.901516 0.918510 0.953311 0.958746 0.967323 0.972434 0.979232 0.983250 1.010546 1.030691 1.066096 1.071914 1.072466 1.079184 1.094469 1.095439 1.108939 1.109299 1.119426 1.123890 1.128837 1.144254 1.165002 1.167992 1.189056 1.219088 1.249563 1.250666 1.302599 1.313918 1.395710 1.398102 1.456290 1.466452 1.499060 1.502952 5.125493 5.141255 5.172101 5.188807 5.218906 5.224017 7.384040 7.393653 22.403121 22.404132 22.513340 22.517498 22.540877 22.540997 22.629196 22.630205 22.638920 22.641436 31.463124 31.463177 31.536664 31.537047 31.576279 31.578066 191.603259 191.627973</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">121.096429 121.096431 22.046640 22.046641 22.046872 22.046870 22.047456 22.047458 15.961082 15.961081 15.957307 15.957313 15.959830 15.959829 15.958807 15.958805 15.957128 15.957129 18.395465 18.395461 17.454413 17.455281 17.463100 17.463111 17.475889 17.475906 1.843687 1.844019 1.871067 1.877776 1.918873 1.930120 1.951681 1.690793 1.526324 1.523085 1.829233 1.982476 1.572273 1.504003 1.477438 1.847733 1.514031 1.671157 1.423976 1.422670 1.388362 1.370885 1.217183 1.271847 1.176064 1.172310 1.170273 1.109147 1.126885 1.167276 1.391874 1.396436 1.412859 1.259599 1.278225 1.333488 1.301592 1.162545 1.282384 1.224526 1.246890 1.616933 1.272533 1.296418 1.804131 1.866106 1.879933 1.710055 1.737859 1.800656 1.803618 1.718070 1.731532 2.498235 1.941375 2.037249 1.886621 1.946520 1.379634 1.340864 1.315606 1.338906 1.233081 1.182015 1.212864 1.050945 1.133297 1.197093 1.263004 1.369682 1.483734 1.364351 1.349212 1.208699 1.346256 0.956805 1.063592 1.326673 1.058838 1.120282 1.296636 1.220086 1.476681 1.374108 1.359850 1.259463 1.255044 1.336678 1.282342 1.464966 1.777103 1.808365 1.213852 1.226760 1.270517 1.548916 1.229690 1.377192 1.426372 1.420435 1.580396 1.921329 1.843686 1.557803 1.391191 1.351677 1.606881 1.720720 1.490776 1.406662 1.716226 1.603821 2.070121 1.987419 1.900607 1.963618 1.947870 2.060788 2.082525 1.992785 2.517278 2.622037 2.437446 2.379957 2.640391 2.755593 2.912351 2.786028 3.174731 2.349694 2.220276 2.583015 2.649936 2.605819 2.328000 2.489029 2.138226 2.295262 2.256190 2.508115 2.296733 2.157084 2.416435 2.484433 2.795156 2.230663 2.547905 2.435793 2.734206 2.702886 2.668369 2.834203 2.768437 2.832227 2.915247 3.052140 3.056240 3.089800 3.008262 3.001785 2.979660 2.924131 3.021207 3.041508 2.789979 2.782031 2.589986 2.539547 2.538514 2.554618 2.661038 2.704245 2.732539 2.764711 2.840097 2.659069 2.934661 2.654686 2.687083 2.647433 2.770658 2.729574 2.928104 2.849960 2.689339 2.742397 3.336126 3.210724 3.878189 3.839186 4.034449 3.990802 13.866714 13.879105 13.840448 13.881497 13.827785 13.858568 29.660031 29.713889 57.399264 57.399026 57.409112 57.408387 57.408733 57.408683 57.380715 57.380386 57.380249 57.380257 80.071519 80.071581 80.073062 80.073017 80.070565 80.070338 495.156939 495.184823</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.513125284937D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6068.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T19:25:05.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.040696 0.040718 -0.372604 -0.372597 -0.088520 -0.088496 -0.624735 -0.624671 -0.452060 -0.452207 -0.706269 -0.706026 -0.306829 -0.306838 0.176023 0.176028 -0.717813 -0.717792 0.228168 0.234178 0.228230 0.234082 0.282148 0.308785 0.308713 0.282091 0.230388 0.220984 0.230387 0.220955 0.271597 0.271589 0.224624 0.229378 0.207809 0.229380 0.224604 0.207802 0.320980 0.293069 0.320992 0.293057</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-13.99222 -13.94545 -13.94542 -9.98090 -9.98089 -9.92606 -9.92604 -9.91528 -9.91527 -9.91336 -9.91336 -9.88513 -9.88511 -7.70189 -7.70185 -5.72642 -5.72637 -5.72047 -5.72044 -5.71057 -5.71053 -0.87929 -0.87927 -0.79717 -0.79681 -0.77520 -0.77438 -0.73119 -0.69729 -0.67149 -0.66865 -0.64042 -0.60407 -0.56684 -0.56259 -0.55247 -0.53115 -0.50422 -0.49644 -0.47926 -0.47924 -0.45827 -0.45814 -0.42204 -0.41669 -0.41205 -0.41164 -0.39102 -0.38685 -0.38556 -0.38412 -0.36591 -0.35500 -0.35174 -0.34171 -0.33136 -0.33124 -0.32965 -0.32483 -0.31610 -0.30905 -0.30661 -0.29403 -0.28718 -0.28659 -0.27664 -0.21595 -0.21318 -0.19740 -0.19611 -0.17708 -0.17617 -0.17041 -0.16886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.09977 -0.00025 0.00706 0.02104 0.02493 0.06588 0.06673 0.08571 0.09230 0.09681 0.10945 0.11056 0.11682 0.11949 0.12166 0.13055 0.13219 0.13453 0.14347 0.14564 0.15329 0.15443 0.16299 0.16701 0.17006 0.17604 0.17865 0.18482 0.18899 0.19434 0.19560 0.20531 0.20676 0.20683 0.21164 0.21610 0.21930 0.23386 0.24070 0.26094 0.26220 0.27205 0.27392 0.27618 0.27824 0.27950 0.28691 0.29532 0.30430 0.30546 0.30719 0.31710 0.32013 0.32188 0.33184 0.33291 0.35199 0.35546 0.37216 0.38267 0.39274 0.39554 0.40235 0.41140 0.41931 0.42367 0.43094 0.44733 0.44999 0.45940 0.46357 0.48061 0.48538 0.52284 0.52672 0.53479 0.54433 0.55119 0.56492 0.57668 0.58841 0.60924 0.62304 0.63731 0.65517 0.66427 0.67751 0.70083 0.70218 0.70584 0.71268 0.74188 0.74444 0.76281 0.76301 0.78325 0.79808 0.81541 0.81785 0.87835 0.88338 0.89073 0.90067 0.90152 0.91851 0.95331 0.95875 0.96732 0.97243 0.97923 0.98325 1.01055 1.03069 1.06610 1.07191 1.07247 1.07918 1.09447 1.09544 1.10894 1.10930 1.11943 1.12389 1.12884 1.14425 1.16500 1.16799 1.18906 1.21909 1.24956 1.25067 1.30260 1.31392 1.39571 1.39810 1.45629 1.46645 1.49906 1.50295 5.12549 5.14126 5.17210 5.18881 5.21891 5.22402 7.38404 7.39365 22.40312 22.40413 22.51334 22.51750 22.54088 22.54100 22.62920 22.63021 22.63892 22.64144 31.46312 31.46318 31.53666 31.53705 31.57628 31.57807 191.60326 191.62797</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">0.74114 1.22720 0.97968 1.00718 1.08326 0.91173 1.79773 1.80253 1.79158 0.21151 0.21074 0.21325 0.68059 0.74460 0.58614 0.66319 0.72923 0.63145 0.74114 1.22720 0.97968 1.00718 1.08334 0.91162 1.79779 1.80243 1.79161 0.21151 0.21075 0.21325 0.68141 0.74336 0.58648 0.66480 0.72681 0.63176 1.15916 0.83119 0.82289 0.71268 0.97225 0.97033 1.16632 0.14183 0.16067 0.44060 1.15916 0.83119 0.82292 0.71269 0.97216 0.96935 1.16734 0.14167 0.15913 0.44226 1.15965 0.83053 0.86847 0.73267 1.02058 0.93538 0.99376 0.25967 0.00342 0.30065 1.15965 0.83053 0.86847 0.73270 1.02009 0.93502 0.99461 0.25833 0.00303 0.30218 1.15907 0.83138 0.81546 0.72734 0.97749 1.01650 1.15790 0.21546 0.28311 0.48832 1.15907 0.83138 0.81545 0.72725 0.97742 1.01850 1.15601 0.21530 0.28636 0.48526 1.17434 0.81427 0.73286 0.62282 0.84274 0.90812 0.88179 0.11444 0.19317 0.13578 1.17434 0.81426 0.73287 0.62280 0.84244 0.90805 0.88222 0.11393 0.19329 0.13612 1.17445 0.81412 0.72747 0.76229 0.84264 0.83331 0.93161 0.14995 0.16311 0.24159 1.17445 0.81412 0.72746 0.76230 0.84340 0.83265 0.93154 0.15066 0.16299 0.24111 1.17432 0.81436 0.73477 0.59971 0.79023 0.89806 0.94222 0.04431 0.11151 0.20259 1.17432 0.81436 0.73478 0.59967 0.79053 0.89822 0.94174 0.04421 0.11200 0.20216 1.17447 0.81458 0.78250 0.19607 0.82591 0.89046 0.80377 0.07299 0.03386 0.15752 1.17447 0.81458 0.78249 0.19611 0.82602 0.89037 0.80374 0.07242 0.03388 0.15811 1.17424 0.81435 0.72423 0.68839 0.88963 0.89507 0.92303 0.17259 0.19076 0.22367 1.17424 0.81435 0.72422 0.68845 0.88949 0.89518 0.92308 0.17232 0.19099 0.22381 0.50773 0.27978 0.51301 0.26354 0.50773 0.27973 0.51300 0.26357 0.50910 0.23297 0.50426 0.20977 0.50425 0.20977 0.50912 0.23304 0.51099 0.25030 0.51352 0.27218 0.51102 0.25041 0.51351 0.27209 0.49900 0.22366 0.49900 0.22362 0.50947 0.27052 0.50946 0.26530 0.51081 0.28815 0.50946 0.26531 0.50947 0.27048 0.51081 0.28811 0.48395 0.18245 0.49385 0.20809 0.48404 0.18239 0.49384 0.20803</matrix>
                     </module>
                  </module>
               </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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.012728 -0.012132 -0.377918 -0.377882 -0.104778 -0.104602 -0.672004 -0.671995 -0.420318 -0.420309 -0.640546 -0.640679 -0.312085 -0.311999 0.247884 0.247813 -0.695962 -0.696141 0.212490 0.223458 0.212537 0.223433 0.257926 0.285968 0.285981 0.257848 0.238710 0.214298 0.238579 0.214398 0.277341 0.277383 0.220016 0.225239 0.201048 0.225224 0.220055 0.201084 0.333598 0.298061 0.333574 0.298130</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.59577022e-03 1.28727881e+00 6.79864821e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0091 3.2719 0.0173</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2720</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.1824 -108.6463 -127.9389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0259 -3.2688 0.0906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9265 10.6095 -8.6830 0.0259 -3.2688 0.0906</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.7727 4.5547 0.5650 -0.2055 95.4004 0.5204 -0.1033 0.9709 0.2331 -15.5816</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13475.8928 -1232.6240 -634.9808 9.7824 533.8270 8.4637 -3.2514 821.2458 -3.4584 -2440.2406 -2447.9627 -315.9331 -0.0776 267.9789 2.9259</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1518.970058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.883E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.693E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4323011,7.8879281,-6.455627,0.0192726,-2.430252,0.0673399</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H24N6S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0035958 1.2872788 0.0067986</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.56962513"
                        y3="-0.56366813"
                        z3="0.98313936">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015873 -0.000024203 -0.000023432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031280 -0.000007261 0.000013353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013993 -0.000060184 0.000034240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007023 -0.000053179 -0.000050812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042866 -0.000043147 0.000003596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034301 -0.000007672 0.000012617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000055555 0.000010045 -0.000020342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000067649 0.000004149 0.000007781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010360 0.000033079 -0.000069937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012853 0.000023732 0.000051695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000028344 0.000003345 0.000027951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000065945 0.000009072 -0.000009916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000053660 0.000034626 -0.000004530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000049937 0.000035572 0.000011384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027595 0.000110460 0.000062655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000049326 0.000067816 -0.000047394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014516 -0.000002278 -0.000015613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016572 0.000001421 0.000009785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010644 -0.000013230 0.000029922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011322 -0.000006719 0.000007643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012034 -0.000003762 -0.000035382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014534 -0.000002979 0.000001382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006776 -0.000010117 0.000007055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006341 -0.000000447 -0.000003072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009197 0.000005229 0.000006342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009202 -0.000014377 -0.000010560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000016090 -0.000014723 -0.000013566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001216 -0.000002105 0.000006252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000013066 -0.000013864 0.000012644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002719 -0.000000638 -0.000004876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012290 -0.000019147 -0.000020664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012517 -0.000017885 0.000017162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012369 0.000006654 0.000006191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000996 -0.000004798 0.000016146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000234 -0.000000820 0.000003743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002282 -0.000004676 -0.000016955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000010057 0.000006783 -0.000006924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000631 -0.000000283 -0.000003964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000049175 0.000019222 -0.000015713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000009662 -0.000024795 0.000006935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000039283 0.000002034 0.000024850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000009791 -0.000019950 -0.000007671</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.56882832"
                        y3="-0.56111126"
                        z3="-0.99726061"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.2092499"
                        y3="1.33626156"
                        z3="0.61160919"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.21369699"
                        y3="1.32119547"
                        z3="-0.60013021"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.0389553"
                        y3="-0.68902361"
                        z3="0.36545605"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.03531074"
                        y3="-0.70142565"
                        z3="-0.37230292"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.06694215"
                        y3="1.43639859"
                        z3="-0.33272138"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.07088313"
                        y3="1.4220847"
                        z3="0.3427089"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.00506039"
                        y3="-1.48888935"
                        z3="-0.30697185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99783441"
                        y3="-1.50313746"
                        z3="0.29224962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.86183061"
                        y3="-1.92337807"
                        z3="0.6302485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.85558393"
                        y3="-1.9275975"
                        z3="-0.65062976"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.41777423"
                        y3="0.64593413"
                        z3="1.09008196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.41997277"
                        y3="0.6299419"
                        z3="-1.08297139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.07031326"
                        y3="0.62154019"
                        z3="0.21917738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07147754"
                        y3="0.60774812"
                        z3="-0.21501975"/>
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                        id="a17"
                        x3="-7.62566805"
                        y3="1.59953052"
                        z3="1.08624462"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.63081803"
                        y3="1.57974441"
                        z3="-1.07316983"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.56506781"
                        y3="-1.00796636"
                        z3="-1.21210534"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.49108417"
                        y3="-2.42780388"
                        z3="-0.64680263"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.55704755"
                        y3="-1.02771892"
                        z3="1.19988356"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48046918"
                        y3="-2.4458977"
                        z3="0.62624327"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30706514"
                        y3="-2.79063449"
                        z3="0.23245087"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.26241148"
                        y3="-2.17156825"
                        z3="1.63024912"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.25771903"
                        y3="-2.17025635"
                        z3="-1.65137426"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.29708516"
                        y3="-2.79573903"
                        z3="-0.26004806"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.58727034"
                        y3="-0.21905745"
                        z3="0.42656382"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.25938498"
                        y3="0.22453184"
                        z3="2.10545576"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.58689832"
                        y3="-0.23973575"
                        z3="-0.42493194"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.26018113"
                        y3="0.21544149"
                        z3="-2.1009502"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.05852301"
                        y3="2.29027575"
                        z3="0.9465719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06704422"
                        y3="2.27840351"
                        z3="-0.92771472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.52968948"
                        y3="1.0729947"
                        z3="1.4408374"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.82219237"
                        y3="1.98257817"
                        z3="0.06888051"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.46218637"
                        y3="2.46609463"
                        z3="1.75652477"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.82856522"
                        y3="1.95582791"
                        z3="-0.05344163"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.53319569"
                        y3="1.05263932"
                        z3="-1.43105985"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.46996671"
                        y3="2.45094599"
                        z3="-1.73804252"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.09611537"
                        y3="1.13133196"
                        z3="-0.26847203"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.29579678"
                        y3="2.31517911"
                        z3="-0.79126945"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.09885435"
                        y3="1.12194178"
                        z3="0.2747684"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.30307285"
                        y3="2.29554443"
                        z3="0.80964336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.2771999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H24N6S2/c1-3-13-9(11)15-5-7-17-18-8-6-16-10(12)14-4-2/h13-14H,3-8,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSNNN2N2NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;s1s9;s2s10;s3;s4;s3s5s7;s4s6s8;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H24N6S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.56963"
                        y3="-0.56367"
                        z3="0.98314"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.56883"
                        y3="-0.56111"
                        z3="-0.99726"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.20925"
                        y3="1.33626"
                        z3="0.61161"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.2137"
                        y3="1.3212"
                        z3="-0.60013"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.03895"
                        y3="-0.68902"
                        z3="0.36546"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.03531"
                        y3="-0.70143"
                        z3="-0.3723"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.06694"
                        y3="1.4364"
                        z3="-0.33272"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.07088"
                        y3="1.42209"
                        z3="0.34271"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.00506"
                        y3="-1.48889"
                        z3="-0.30697"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99783"
                        y3="-1.50314"
                        z3="0.29225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.86183"
                        y3="-1.92338"
                        z3="0.63025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.85558"
                        y3="-1.9276"
                        z3="-0.65063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.41777"
                        y3="0.64593"
                        z3="1.09008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.41997"
                        y3="0.62994"
                        z3="-1.08297"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.07031"
                        y3="0.62154"
                        z3="0.21918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07148"
                        y3="0.60775"
                        z3="-0.21502"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.62567"
                        y3="1.59953"
                        z3="1.08625"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.63082"
                        y3="1.57974"
                        z3="-1.07317"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.56507"
                        y3="-1.00797"
                        z3="-1.2121"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.49108"
                        y3="-2.4278"
                        z3="-0.6468"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.55705"
                        y3="-1.02772"
                        z3="1.19988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48047"
                        y3="-2.4459"
                        z3="0.62624"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30707"
                        y3="-2.79063"
                        z3="0.23245"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.26241"
                        y3="-2.17157"
                        z3="1.63025"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.25772"
                        y3="-2.17026"
                        z3="-1.65137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.29709"
                        y3="-2.79574"
                        z3="-0.26005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.58727"
                        y3="-0.21906"
                        z3="0.42656"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.25938"
                        y3="0.22453"
                        z3="2.10546"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.5869"
                        y3="-0.23974"
                        z3="-0.42493"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.26018"
                        y3="0.21544"
                        z3="-2.10095"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.05852"
                        y3="2.29028"
                        z3="0.94657"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06704"
                        y3="2.2784"
                        z3="-0.92772"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.52969"
                        y3="1.0730"
                        z3="1.44084"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.82219"
                        y3="1.98258"
                        z3="0.06888"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.46219"
                        y3="2.4661"
                        z3="1.75653"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.82857"
                        y3="1.95583"
                        z3="-0.05344"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.5332"
                        y3="1.05264"
                        z3="-1.43106"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.46997"
                        y3="2.45095"
                        z3="-1.73804"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.09612"
                        y3="1.13133"
                        z3="-0.26847"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.2958"
                        y3="2.31518"
                        z3="-0.79127"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.09885"
                        y3="1.12194"
                        z3="0.27477"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.30307"
                        y3="2.29554"
                        z3="0.80964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C10H24N6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.2771999999998</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/C10H24N6S2/c1-3-13-9(11)15-5-7-17-18-8-6-16-10(12)14-4-2/h13-14H,3-8,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSNNN2N2NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;s1s9;s2s10;s3;s4;s3s5s7;s4s6s8;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;/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-8160.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=000216945-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000252 0.000072 0.070283 0.026633</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.943259e-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">1554.8164571944</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.569625"
                                 y3="-0.563668"
                                 z3="0.983139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.568828"
                                 y3="-0.561111"
                                 z3="-0.997261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.20925"
                                 y3="1.336262"
                                 z3="0.611609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.213697"
                                 y3="1.321195"
                                 z3="-0.60013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.038955"
                                 y3="-0.689024"
                                 z3="0.365456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.035311"
                                 y3="-0.701426"
                                 z3="-0.372303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.066942"
                                 y3="1.436399"
                                 z3="-0.332721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.070883"
                                 y3="1.422085"
                                 z3="0.342709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.00506"
                                 y3="-1.488889"
                                 z3="-0.306972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.997834"
                                 y3="-1.503137"
                                 z3="0.29225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.861831"
                                 y3="-1.923378"
                                 z3="0.630248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.855584"
                                 y3="-1.927597"
                                 z3="-0.65063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.417774"
                                 y3="0.645934"
                                 z3="1.090082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.419973"
                                 y3="0.629942"
                                 z3="-1.082971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.070313"
                                 y3="0.62154"
                                 z3="0.219177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.071478"
                                 y3="0.607748"
                                 z3="-0.21502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.625668"
                                 y3="1.599531"
                                 z3="1.086245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.630818"
                                 y3="1.579744"
                                 z3="-1.07317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.565068"
                                 y3="-1.007966"
                                 z3="-1.212105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.491084"
                                 y3="-2.427804"
                                 z3="-0.646803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.557048"
                                 y3="-1.027719"
                                 z3="1.199884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.480469"
                                 y3="-2.445898"
                                 z3="0.626243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.307065"
                                 y3="-2.790634"
                                 z3="0.232451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.262411"
                                 y3="-2.171568"
                                 z3="1.630249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.257719"
                                 y3="-2.170256"
                                 z3="-1.651374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.297085"
                                 y3="-2.795739"
                                 z3="-0.260048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.58727"
                                 y3="-0.219057"
                                 z3="0.426564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.259385"
                                 y3="0.224532"
                                 z3="2.105456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.586898"
                                 y3="-0.239736"
                                 z3="-0.424932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.260181"
                                 y3="0.215441"
                                 z3="-2.10095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.058523"
                                 y3="2.290276"
                                 z3="0.946572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.067044"
                                 y3="2.278404"
                                 z3="-0.927715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.529689"
                                 y3="1.072995"
                                 z3="1.440837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.822192"
                                 y3="1.982578"
                                 z3="0.068881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.462186"
                                 y3="2.466095"
                                 z3="1.756525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.828565"
                                 y3="1.955828"
                                 z3="-0.053442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.533196"
                                 y3="1.052639"
                                 z3="-1.43106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.469967"
                                 y3="2.450946"
                                 z3="-1.738043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.096115"
                                 y3="1.131332"
                                 z3="-0.268472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.295797"
                                 y3="2.315179"
                                 z3="-0.791269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.098854"
                                 y3="1.121942"
                                 z3="0.274768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.303073"
                                 y3="2.295544"
                                 z3="0.809643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H24N6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2771999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24N6S2/c1-3-13-9(11)15-5-7-17-18-8-6-16-10(12)14-4-2/h13-14H,3-8,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSNNN2N2NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;s1s9;s2s10;s3;s4;s3s5s7;s4s6s8;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.284309 0.000000 5.027314 6.290840 0.000000 6.285401 5.027484 10.493158 0.000000 3.526116 4.806769 2.352013 9.517610 0.000000 4.802253 3.525162 9.517466 2.351913 8.107911 0.000000 3.459530 4.201248 2.343346 8.285757 2.439197 7.417133 0.000000 4.196030 3.462494 8.284943 2.343240 7.416677 2.439398 6.174893 0.000000 2.907192 3.756321 3.699152 8.690827 1.469994 7.084574 2.926056 6.768526 0.000000 3.753224 2.906944 8.690248 3.699087 7.084105 1.469942 6.768528 2.926569 6.032745 0.000000 1.908701 3.226865 4.672346 7.880621 2.516667 6.105289 3.696986 5.967116 1.540823 4.889498 0.000000 3.226630 1.908711 7.884028 4.672700 6.108362 2.516381 5.970661 3.699195 4.892487 1.540754 3.931900 0.000000 5.972890 7.390979 1.471740 11.773016 2.822406 10.640533 3.725222 9.549638 4.260968 9.690651 5.250660 8.837511 0.000000 7.385661 5.971754 11.773246 1.471757 10.640808 2.822092 9.550644 3.725112 9.691381 4.260551 8.834186 5.249912 13.020375 0.000000 3.774013 4.939637 1.400717 9.346316 1.319075 8.234150 1.405468 7.186989 2.421881 7.380941 3.394551 6.509295 2.503926 10.570798 0.000000 4.934333 3.774479 9.345906 1.400707 8.233935 1.319084 7.187319 1.405488 7.381174 2.421956 6.505785 3.395279 10.570201 2.503849 8.153372 0.000000 7.380908 8.726920 2.476624 12.952630 4.315267 11.974982 4.777244 10.723830 5.729695 11.095755 6.770571 10.264088 1.538951 14.245197 3.787984 11.811018 0.000000 8.721805 7.379751 12.952417 2.476507 11.974997 4.315394 10.724313 4.777298 11.096192 5.730015 10.260793 6.770030 14.244809 1.538949 11.811214 3.788152 15.408564 0.000000 2.999715 3.172876 3.976561 8.143015 2.182376 6.660648 2.645773 6.331393 1.115413 5.783957 2.174117 4.550070 4.783178 9.134023 2.640004 6.902786 6.139310 10.520059 0.000000 3.829705 4.482215 4.324799 9.477889 2.085231 7.726730 3.900078 7.672040 1.110525 6.621396 2.130674 5.370017 4.585864 10.381190 3.222410 8.160475 6.026414 11.829579 1.786900 0.000000 3.168344 2.999698 8.139402 3.976837 6.657195 2.182545 6.328508 2.645811 5.781033 1.115399 4.544577 2.173990 9.130203 4.783457 6.899547 2.640114 10.516799 6.140747 5.661639 6.476912 0.000000 4.480338 3.829601 9.477139 4.324241 7.726342 2.085216 7.672055 3.899929 6.621846 1.110534 5.367794 2.130561 10.380259 4.585072 8.160220 3.222075 11.828921 6.026541 6.480408 7.086856 1.786897 0.000000 2.463073 3.162584 5.692282 7.753752 3.449301 5.768145 4.613501 6.076643 2.206514 4.493704 1.103694 3.395146 6.218109 8.552064 4.390746 6.377927 7.741270 10.034471 2.616719 2.382157 4.356049 4.816056 0.000000 2.422729 4.184889 4.693225 8.547875 2.636996 6.769995 4.185445 6.558668 2.184125 5.468749 1.105470 4.713790 5.049469 9.518078 3.614012 7.158754 6.578879 10.920476 3.086187 2.600050 4.972001 5.836433 1.802711 0.000000 4.185171 2.422718 8.554086 4.693948 6.775674 2.636914 6.564969 4.188379 5.474351 2.184146 4.715659 1.105479 9.524216 5.048619 7.164990 3.615265 10.926445 6.577767 4.980276 5.841595 3.086205 2.599738 4.079381 5.585752 0.000000 3.164216 2.463210 7.756650 5.692508 5.770860 3.449149 6.079556 4.615161 4.496500 2.206445 3.395937 1.103696 8.554941 6.217433 6.380941 4.391242 10.037252 7.740943 4.361052 4.817833 2.616257 2.382240 2.650317 4.078336 1.802730 0.000000 6.053147 7.304383 2.086192 11.945263 2.592009 10.663494 3.963554 9.796954 3.870759 9.671666 5.027521 8.681085 1.103265 13.122037 2.661707 10.710002 2.195612 14.409681 4.414264 3.951841 9.212519 10.313004 5.876330 4.895463 9.292945 8.323087 0.000000 5.852711 7.541126 2.137827 11.838686 2.965214 10.629085 4.195834 9.570544 4.398437 9.590029 5.111579 8.836311 1.110698 13.080388 2.916796 10.595197 2.190010 14.313560 5.115979 4.719460 8.950848 10.207058 6.093016 4.684327 9.611963 8.474543 1.767189 0.000000 7.300919 6.053760 11.946016 2.086356 10.664677 2.593554 9.798702 3.963998 9.673673 3.871939 8.679233 5.028434 13.122544 1.103277 10.711341 2.662636 14.410538 2.195561 9.217825 10.315163 4.415952 3.952470 8.321892 9.287950 4.896209 5.877283 13.201673 13.101351 0.000000 7.534246 5.849159 11.839006 2.137822 10.628895 2.962923 9.571447 4.195126 9.589984 4.395887 8.831821 5.108475 13.080465 1.110687 10.595613 2.915657 14.314004 2.190046 8.953870 10.207275 5.114112 4.716684 8.470210 9.604907 4.681172 6.090028 13.100920 13.207326 1.767192 0.000000 5.319449 6.601210 1.022283 10.433116 3.202100 9.663722 2.516365 8.197905 4.479974 8.928774 5.298470 8.255082 2.138228 11.774193 2.071314 9.356127 2.662118 12.868706 4.664290 5.220727 8.310847 9.769767 6.356025 5.309775 8.953941 8.229048 2.983995 2.655632 11.995742 11.904007 0.000000 6.595512 5.319928 10.433569 1.022286 9.664219 3.201928 8.199068 2.516330 8.929540 4.479955 8.251759 5.299122 11.774443 2.138211 9.356915 2.071274 12.869415 2.661244 8.314460 9.770817 4.664462 5.220252 8.226202 8.947980 5.310985 6.356516 11.995600 11.904054 2.983920 2.656289 10.297582 0.000000 8.139458 9.560211 3.432527 13.896324 4.942454 12.818552 5.754926 11.657659 6.335583 11.867582 7.354974 11.010526 2.183024 15.167673 4.645675 12.718008 1.104640 16.362732 6.851657 6.480847 11.286576 12.541534 8.279742 7.059875 11.681122 10.696990 2.543843 2.513143 15.287758 15.232200 3.711477 13.854032 0.000000 7.740734 8.832680 2.745859 13.069790 4.640937 12.165480 4.803332 10.910922 5.949547 11.369831 7.148254 10.462625 2.191314 14.352549 3.993947 11.976232 1.104706 15.500389 6.182365 6.222714 10.865987 12.152045 8.078192 7.113787 11.036753 10.300569 2.549542 3.111387 14.587817 14.357722 2.915971 12.931091 1.791691 0.000000 7.568685 9.013573 2.768226 12.943826 4.858843 12.114352 4.974273 10.678688 6.306020 11.283214 7.204162 10.579214 2.201801 14.288056 4.155794 11.847609 1.107671 15.381533 6.698032 6.745064 10.625518 12.047693 8.236596 6.968610 11.295401 10.415291 3.121589 2.567701 14.472631 14.430832 2.542544 12.814912 1.783241 1.792076 0.000000 8.829040 7.741418 13.069460 2.745753 12.165885 4.642354 10.911456 4.803890 11.370918 5.951462 10.460375 7.149414 14.352061 2.191355 11.976558 3.994888 15.500295 1.104712 10.869875 12.153302 6.185570 6.224396 10.299047 11.031682 7.114231 8.079623 14.586872 14.357178 2.549557 3.111441 12.930155 2.914517 16.450068 15.651258 15.405954 0.000000 9.555216 8.137784 13.896322 3.432439 12.818730 4.942538 11.658337 5.754964 11.868205 6.335773 11.007373 7.354004 15.167500 2.183014 12.718395 4.645816 16.362909 1.104632 11.290062 12.542402 6.853036 6.480919 10.694333 11.675284 7.058130 8.279045 15.287134 15.231978 2.543738 2.513215 13.853509 3.710804 17.302897 16.450329 16.371035 1.791671 0.000000 9.007095 7.566172 12.943181 2.768021 12.113604 4.857938 10.678515 4.973934 11.282573 6.305302 10.574780 7.202458 14.287257 2.201741 11.847173 4.155323 15.381148 1.107665 10.627446 12.047309 6.698455 6.744259 10.411210 11.288588 6.966387 8.235086 14.471363 14.429986 3.121513 2.567638 12.813900 2.541740 16.370492 15.405664 15.335626 1.792098 1.783243 0.000000 2.601870 3.239972 3.241627 7.319795 2.736821 6.400326 1.019656 5.211137 2.773666 5.762218 3.192779 5.011888 4.556097 8.569630 2.096461 6.190008 5.712305 9.770457 2.384734 3.841422 5.335681 6.685460 4.031791 3.813390 5.636379 5.189968 4.741002 4.877565 8.791986 8.603750 3.405194 7.284313 6.657027 5.798826 5.888711 9.961190 10.692991 9.767853 0.000000 4.343765 4.821909 2.566641 8.569482 3.303866 7.938550 1.017298 6.528257 3.845778 7.440655 4.694926 6.675152 4.009065 9.865156 2.118794 7.584466 4.773363 10.954965 3.428463 4.749199 7.028190 8.402082 5.574261 5.202166 7.190302 6.891897 4.328887 4.641624 10.214179 9.871215 2.475462 8.364035 5.823997 4.619387 4.885983 11.154593 11.913371 10.808168 1.764666 0.000000 3.234788 2.606090 7.319001 3.241511 6.400041 2.737378 5.210890 1.019579 5.762360 2.774799 5.008729 3.196127 8.568796 4.556050 6.189678 2.096553 9.770001 5.712193 5.338489 6.685611 2.384706 3.842119 5.187516 5.630734 3.817568 4.034487 8.790340 8.603309 4.741971 4.876723 7.283157 3.404926 10.692429 9.960434 9.768103 5.799369 6.656982 5.887828 4.230007 5.626945 0.000000 4.816948 4.347583 8.568494 2.566574 7.937904 3.303785 6.528416 1.017286 7.440518 3.845887 6.671411 4.697078 9.863809 4.008901 7.584046 2.118734 10.954375 4.773545 7.031054 8.401894 3.428253 4.748303 6.888812 7.183529 5.205069 5.575786 10.212191 9.869591 4.328432 4.641430 8.362719 2.475944 11.912485 11.154291 10.808167 4.619567 5.824066 4.886498 5.627517 6.790316 1.764533 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H24N6S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.682087"
                                 y3="0.619677"
                                 z3="-0.912672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.684607"
                                 y3="0.625247"
                                 z3="0.917679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.246963"
                                 y3="-1.268462"
                                 z3="0.020452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.246114"
                                 y3="-1.268935"
                                 z3="-0.020573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.052699"
                                 y3="0.755631"
                                 z3="0.113965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.051912"
                                 y3="0.754927"
                                 z3="-0.11731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.007403"
                                 y3="-1.368095"
                                 z3="0.702883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.005936"
                                 y3="-1.370317"
                                 z3="-0.700351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.944768"
                                 y3="1.556878"
                                 z3="0.653755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.943701"
                                 y3="1.55528"
                                 z3="-0.657711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.920947"
                                 y3="1.983966"
                                 z3="-0.415601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.922782"
                                 y3="1.987154"
                                 z3="0.412397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.50295"
                                 y3="-0.578141"
                                 z3="-0.314171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.502407"
                                 y3="-0.57767"
                                 z3="0.311015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.068286"
                                 y3="-0.554068"
                                 z3="0.270186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.067136"
                                 y3="-0.555138"
                                 z3="-0.270543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.703141"
                                 y3="-1.529154"
                                 z3="-0.160923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.702038"
                                 y3="-1.530063"
                                 z3="0.16202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.400585"
                                 y3="1.079847"
                                 z3="1.50255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.385383"
                                 y3="2.498609"
                                 z3="1.043967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.397036"
                                 y3="1.075974"
                                 z3="-1.503606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.384395"
                                 y3="2.495232"
                                 z3="-1.052129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.3214"
                                 y3="2.852152"
                                 z3="-0.091662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.437663"
                                 y3="2.22768"
                                 z3="-1.362001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.441846"
                                 y3="2.234282"
                                 z3="1.356635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.322922"
                                 y3="2.854384"
                                 z3="0.08647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.590773"
                                 y3="0.290721"
                                 z3="0.36004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.466276"
                                 y3="-0.162478"
                                 z3="-1.343506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.590863"
                                 y3="0.288143"
                                 z3="-0.367043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.46587"
                                 y3="-0.157427"
                                 z3="1.338481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.138688"
                                 y3="-2.224559"
                                 z3="-0.324825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.138214"
                                 y3="-2.224077"
                                 z3="0.327462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.642254"
                                 y3="-1.002605"
                                 z3="-0.40799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.777384"
                                 y3="-1.906372"
                                 z3="0.874727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.622098"
                                 y3="-2.399612"
                                 z3="-0.841121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.776106"
                                 y3="-1.911979"
                                 z3="-0.871925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.641451"
                                 y3="-1.002967"
                                 z3="0.40673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.620426"
                                 y3="-2.397376"
                                 z3="0.846146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.050741"
                                 y3="-1.065422"
                                 z3="0.521536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.18117"
                                 y3="-2.24394"
                                 z3="1.19032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.049405"
                                 y3="-1.067767"
                                 z3="-0.518542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.179457"
                                 y3="-2.246734"
                                 z3="-1.186822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H24N6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.2771999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24N6S2/c1-3-13-9(11)15-5-7-17-18-8-6-16-10(12)14-4-2/h13-14H,3-8,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,9,10,11,12,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.2,16.2/rA:42SSNNN2N2NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;s1s9;s2s10;s3;s4;s3s5s7;s4s6s8;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s17;s17;s17;s18;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9094040 0.0927603 0.0873216</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= 13530 NPrTT= 65428 LenC2= 10296 LenP2D= 30364.</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= 244 RedAO= T EigKep= 4.39D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 215 215 215 215 215 MxSgAt= 42 MxSgA2= 42.</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">-1518.50966422274</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.60060889079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090944668048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.60722615327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006617262486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.77236295472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.834863198554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.80365975851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.031296803792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.80409772130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437962786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.92845912331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124361402014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96547721761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037018094301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96979610063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004318883016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97007022370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274123076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.97008195476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011731056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96995976728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000122187482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96995979446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96996046987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000675406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96996104079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000570916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96996109556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96996110002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96996110023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96996110028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.96996110022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000057</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">-1518.96996110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.513125837781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.685421112720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.098508856644e+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=      200578 IEndB=      200578 NGot=   402653184 MDV=   402529027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529027 LenY=   402469050</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652516 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= 640000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.27D+02 7.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.26D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.77D-01 6.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.18D-04 8.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 6.21D-09 5.80D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 7.58D-13 6.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.74D-16 1.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 573 with 129 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 205.01 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">285.294 0.060 191.348 18.340 -0.039 138.395</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">375.444 0.182 368.739 55.539 -0.044 271.726</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">PT3028.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T19:37:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-88.10291 -88.10288 -13.99797 -13.99797 -13.99226 -13.99222 -13.94545 -13.94542 -9.98089 -9.98089 -9.92605 -9.92604 -9.91527 -9.91527 -9.91336 -9.91336 -9.88513 -9.88511 -7.70187 -7.70183 -5.72640 -5.72636 -5.72046 -5.72042 -5.71055 -5.71051 -0.87929 -0.87926 -0.79717 -0.79681 -0.77520 -0.77438 -0.73119 -0.69729 -0.67148 -0.66865 -0.64042 -0.60407 -0.56684 -0.56259 -0.55247 -0.53115 -0.50422 -0.49644 -0.47926 -0.47924 -0.45827 -0.45814 -0.42204 -0.41669 -0.41205 -0.41164 -0.39102 -0.38685 -0.38555 -0.38411 -0.36591 -0.35500 -0.35174 -0.34170 -0.33136 -0.33124 -0.32965 -0.32483 -0.31610 -0.30905 -0.30661 -0.29402 -0.28718 -0.28659 -0.27663 -0.21595 -0.21319 -0.19740 -0.19611 -0.17707 -0.17617 -0.17041 -0.16886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.09978 -0.00024 0.00706 0.02104 0.02494 0.06589 0.06674 0.08572 0.09230 0.09681 0.10945 0.11056 0.11682 0.11949 0.12167 0.13055 0.13219 0.13454 0.14348 0.14565 0.15330 0.15445 0.16299 0.16701 0.17006 0.17604 0.17866 0.18483 0.18900 0.19434 0.19561 0.20531 0.20676 0.20682 0.21164 0.21610 0.21929 0.23387 0.24070 0.26095 0.26221 0.27207 0.27393 0.27621 0.27824 0.27951 0.28691 0.29534 0.30430 0.30546 0.30720 0.31712 0.32014 0.32189 0.33185 0.33294 0.35202 0.35548 0.37217 0.38269 0.39277 0.39555 0.40237 0.41139 0.41932 0.42369 0.43095 0.44733 0.44998 0.45942 0.46357 0.48059 0.48537 0.52286 0.52672 0.53479 0.54430 0.55119 0.56496 0.57670 0.58842 0.60924 0.62304 0.63735 0.65522 0.66431 0.67747 0.70083 0.70221 0.70585 0.71270 0.74192 0.74445 0.76281 0.76303 0.78328 0.79812 0.81543 0.81786 0.87837 0.88339 0.89075 0.90067 0.90152 0.91852 0.95332 0.95875 0.96733 0.97243 0.97924 0.98326 1.01054 1.03069 1.06611 1.07192 1.07247 1.07919 1.09447 1.09544 1.10895 1.10930 1.11942 1.12388 1.12885 1.14427 1.16499 1.16799 1.18905 1.21909 1.24956 1.25067 1.30261 1.31393 1.39573 1.39812 1.45627 1.46643 1.49905 1.50295 5.12550 5.14125 5.17216 5.18886 5.21895 5.22407 7.38407 7.39368 22.40312 22.40413 22.51334 22.51750 22.54088 22.54100 22.62919 22.63020 22.63892 22.64144 31.46313 31.46318 31.53667 31.53705 31.57628 31.57807 191.60328 191.62799</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.012802 -0.012188 -0.377965 -0.377938 -0.104820 -0.104656 -0.672013 -0.672008 -0.420293 -0.420307 -0.640422 -0.640534 -0.311975 -0.311893 0.247963 0.247921 -0.695908 -0.696087 0.212470 0.223451 0.212519 0.223432 0.257890 0.285961 0.285967 0.257806 0.238696 0.214265 0.238566 0.214366 0.277330 0.277373 0.219996 0.225214 0.201022 0.225200 0.220036 0.201058 0.333577 0.298057 0.333551 0.298125</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S N N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.012802 -0.012188 -0.100635 -0.100565 -0.104820 -0.104656 -0.040380 -0.040332 0.015628 0.015644 -0.096571 -0.096762 0.140986 0.141039 0.247963 0.247921 -0.049677 -0.049793</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">9.11109496e-04 -1.28725661e+00 -6.65725012e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.85294139e+02 6.04794947e-02 1.91348416e+02 1.83403226e+01 -3.86665505e-02 1.38394748e+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">-18.9389 -7.4154 -6.1429 -0.0024 -0.0007 0.0006 4.3734 6.9312 11.9441</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">3.4960 4.9564 11.6996 23.0864 27.5213 39.9657 42.1587 70.1274 72.8836 101.7472 126.5418 144.7049 146.6912 160.0110 166.3033 193.7607 219.0771 246.3945 251.6255 271.8639 274.9312 328.9870 329.4726 338.2975 338.6551 346.7137 350.4409 403.2517 444.7938 445.2924 483.1588 487.5422 507.6596 509.1200 517.0262 519.2064 575.4445 576.2824 624.3978 624.5942 662.8865 663.0774 776.9606 777.4560 791.5470 791.9770 882.0202 883.7117 927.4230 928.8581 968.6697 969.8605 1013.6909 1014.8501 1040.7299 1041.2786 1075.8799 1076.2589 1121.6363 1122.2707 1140.6798 1141.3322 1166.9974 1167.8245 1171.1860 1172.1593 1235.6963 1240.8782 1249.5896 1253.1819 1279.5178 1285.3417 1309.0869 1310.1049 1341.2144 1342.0818 1360.7943 1360.9853 1389.1398 1389.2503 1399.5288 1401.0451 1465.0665 1465.6824 1471.0562 1471.3887 1477.3953 1477.6265 1486.2352 1487.2350 1497.3688 1497.4142 1588.7633 1590.8646 1633.7736 1639.3550 2910.3276 2910.5214 2957.2799 2957.4166 2974.8441 2974.9403 2975.3902 2975.4618 3013.6155 3015.5420 3051.3479 3051.4074 3076.6480 3076.6764 3089.3076 3089.3253 3091.3110 3093.1509 3500.4312 3501.9986 3533.7874 3533.8344 3661.7768 3662.7635</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.2234 4.1657 4.4619 4.1133 3.2121 3.6177 2.7502 4.7172 4.2055 5.3109 4.6232 2.5870 3.5767 2.8937 4.2038 2.1318 2.4933 1.9627 2.3923 1.9467 2.1919 2.1567 2.1915 2.2460 2.0749 1.3596 1.5345 13.1652 2.2365 2.2358 2.6833 2.6108 1.3743 1.3498 1.1862 1.1296 5.3845 5.0575 3.2744 3.2728 5.3753 5.2983 2.1692 2.1225 1.2831 1.3117 1.9588 1.9458 1.8896 1.9261 2.1144 2.2476 2.3929 2.3149 2.0324 2.0610 1.8480 1.8495 2.1315 2.0938 1.8301 1.8635 1.4373 1.5809 2.0404 1.8553 1.2510 1.1837 1.1781 1.2174 1.1977 1.2152 1.5624 1.5383 1.2922 1.2927 1.6167 1.6141 1.2406 1.2407 1.0912 1.0906 1.0909 1.0941 1.1815 1.1551 1.0882 1.0801 1.6746 1.7575 1.0821 1.0813 1.1875 1.2227 5.4036 4.8148 1.0627 1.0627 1.0710 1.0710 1.0930 1.0913 1.0388 1.0397 1.0591 1.0591 1.0923 1.0923 1.0958 1.0957 1.1003 1.1003 1.1064 1.1058 1.0455 1.0453 1.0760 1.0760 1.1040 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0000 0.0001 0.0004 0.0013 0.0014 0.0034 0.0029 0.0137 0.0132 0.0324 0.0436 0.0319 0.0453 0.0437 0.0685 0.0472 0.0705 0.0702 0.0892 0.0848 0.0976 0.1375 0.1402 0.1514 0.1402 0.0963 0.1110 1.2613 0.2607 0.2612 0.3691 0.3656 0.2087 0.2061 0.1868 0.1794 1.0505 0.9896 0.7521 0.7522 1.3917 1.3725 0.7715 0.7559 0.4737 0.4847 0.8978 0.8953 0.9576 0.9791 1.1689 1.2456 1.4487 1.4047 1.2970 1.3167 1.2603 1.2623 1.5799 1.5537 1.4030 1.4302 1.1533 1.2703 1.6490 1.5019 1.1255 1.0738 1.0839 1.1265 1.1553 1.1829 1.5775 1.5556 1.3696 1.3718 1.7638 1.7615 1.4105 1.4108 1.2593 1.2613 1.3796 1.3847 1.5064 1.4734 1.3994 1.3895 2.1793 2.2903 1.4295 1.4285 1.7660 1.8231 8.4981 7.6239 5.3034 5.3038 5.5185 5.5190 5.6990 5.6907 5.4185 5.4231 5.6670 5.6745 5.9923 5.9925 6.1112 6.1111 6.1869 6.1869 6.2296 6.2337 7.5476 7.5532 7.9168 7.9171 8.7218 8.7273</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0467 0.2673 0.0142 0.1438 0.3149 2.0385 0.0878 0.0390 1.3979 0.3125 39.3927 0.0647 3.2817 6.2860 3.2072 0.0437 11.0938 5.3418 3.7458 5.0262 8.8459 1.6738 12.6703 13.2303 34.4466 234.3460 82.2637 0.7009 98.2745 12.6657 12.3839 1.3212 27.6838 47.6065 66.2789 218.2606 2.9582 13.6171 4.9532 14.6729 1.6197 19.5432 0.6481 6.6796 2.6460 5.7421 1.1629 28.3248 13.0191 5.6935 5.3409 6.7268 1.8259 6.2360 0.0600 9.6574 7.2111 0.0283 5.8864 6.7510 18.4605 1.4314 6.4588 0.5545 65.2040 0.9370 18.0183 2.8682 88.8765 0.5841 3.6415 0.4178 154.8127 2.9152 91.0557 57.2785 33.7856 4.6235 32.0294 24.3342 19.2825 12.4119 23.1786 8.0063 146.5056 11.0203 131.0275 0.0733 362.7306 11.5289 4.4016 21.0899 111.9290 0.6460 163.9434 695.3950 95.9965 42.6414 54.3102 46.9823 22.2561 41.4815 48.4046 22.0638 60.1330 11.7073 2.8436 2.8843 57.7502 51.3043 43.9246 40.7258 19.9028 9.2341 186.3070 29.5343 6.0897 6.6394 105.9896 50.0691</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
