<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291462</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.01469"
                        y3="1.63503"
                        z3="0.18913"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.32062"
                        y3="2.55569"
                        z3="-0.90286"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.24887"
                        y3="2.24945"
                        z3="1.48787"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.85324"
                        y3="-0.33346"
                        z3="0.15621"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.76646"
                        y3="-0.5889"
                        z3="-0.34332"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.6644"
                        y3="-0.77923"
                        z3="1.90022"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.56799"
                        y3="-0.49037"
                        z3="-2.13428"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.78444"
                        y3="-0.48117"
                        z3="0.72295"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.69539"
                        y3="-0.52218"
                        z3="-0.92105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33772"
                        y3="0.66765"
                        z3="-0.3323"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.30879"
                        y3="0.49233"
                        z3="0.42633"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.54555"
                        y3="0.58774"
                        z3="0.38151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51563"
                        y3="0.53869"
                        z3="-0.29208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.21526"
                        y3="-0.02154"
                        z3="-1.56184"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.14021"
                        y3="-0.48989"
                        z3="1.43064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.55219"
                        y3="-0.30945"
                        z3="-0.06625"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.46866"
                        y3="-0.4985"
                        z3="-0.10538"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4080"
                        y3="-1.04478"
                        z3="-1.26498"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.2760"
                        y3="-1.51589"
                        z3="0.85704"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.23467"
                        y3="-0.87763"
                        z3="-2.00162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.10834"
                        y3="-1.4859"
                        z3="1.62062"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.86719"
                        y3="1.41209"
                        z3="1.57154"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.8905"
                        y3="1.63009"
                        z3="-1.22342"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.02543"
                        y3="0.12683"
                        z3="-2.44301"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.04612"
                        y3="-0.51544"
                        z3="2.32848"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.4640"
                        y3="-1.97958"
                        z3="-1.73353"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.27596"
                        y3="-2.59759"
                        z3="1.0534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.11374"
                        y3="-1.41593"
                        z3="-2.94218"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.95176"
                        y3="-2.24633"
                        z3="2.3863"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.10915"
                        y3="0.79846"
                        z3="2.45869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.06971"
                        y3="2.11201"
                        z3="1.91182"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.74098"
                        y3="2.06081"
                        z3="1.39226"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.10622"
                        y3="1.2612"
                        z3="-2.24298"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.13441"
                        y3="2.43699"
                        z3="-1.36111"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.79628"
                        y3="2.16025"
                        z3="-0.88442"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.28351"
                        y3="1.18904"
                        z3="-2.56226"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.84772"
                        y3="-0.43185"
                        z3="-2.07206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.20282"
                        y3="-0.23712"
                        z3="-3.46682"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.94574"
                        y3="-0.90752"
                        z3="1.82943"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.10377"
                        y3="-1.1464"
                        z3="3.21816"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.29765"
                        y3="0.49255"
                        z3="2.72684"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.45143"
                        y3="-1.47914"
                        z3="-1.79528"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.26242"
                        y3="-2.39963"
                        z3="-2.72882"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.5949"
                        y3="-2.83201"
                        z3="-1.04763"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.04391"
                        y3="-3.25534"
                        z3="1.90263"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.36602"
                        y3="-3.2430"
                        z3="0.16483"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.2885"
                        y3="-2.18594"
                        z3="1.2393"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C18H20N2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2673999999997</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/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/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-9449.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=000291462.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">000291462</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 10 11 8 9 8 9 16 17 12 14 13 15 16 22 17 23 20 24 21 25 18 19 20 26 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4607 1.4607 1.7426 1.7426 1.2187 1.2188 1.2203 1.2203 1.4734 1.4734 1.4053 1.4148 1.4052 1.4149 1.4208 1.483 1.4209 1.4829 1.402 1.488 1.4019 1.488 1.4137 1.4137 1.3955 1.4861 1.3955 1.4861 1.0904 1.0904 1.1055 1.1143 1.1029 1.1055 1.1143 1.1029 1.1126 1.101 1.101 1.1009 1.101 1.1126 1.1087 1.0989 1.1019 1.0989 1.1019 1.1087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 3 3 10 4 4 6 5 5 7 1 1 12 1 1 13 10 10 16 11 11 17 10 10 20 11 11 21 8 8 12 9 9 13 16 16 20 17 17 21 14 14 18 15 15 19 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">3 10 11 10 11 11 6 16 16 7 17 17 12 14 14 13 15 15 16 22 22 17 23 23 20 24 24 21 25 25 12 18 18 13 19 19 20 26 26 21 27 27 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">115.9352 106.7827 111.0709 111.0705 106.7856 104.6573 124.3664 118.0499 117.577 124.3638 118.0446 117.5849 123.1353 117.5989 119.2172 123.1306 117.6044 119.2167 118.9979 124.2236 116.7592 118.9978 124.2254 116.7572 120.4726 122.362 117.1644 120.4727 122.3583 117.1681 119.8241 118.6126 121.5622 119.8315 118.6075 121.5599 118.1042 121.4711 120.4233 118.1049 121.4723 120.4215 121.2612 119.4313 119.3046 121.2614 119.4354 119.3003 112.5134 116.0402 111.6131 105.0842 106.47 104.3102 112.5172 116.0415 111.613 105.0745 106.4759 104.3087 112.3758 112.5841 112.8853 107.4789 105.1089 105.8643 112.5862 112.8854 112.3775 105.8695 107.4698 105.1085 111.4986 113.3055 112.0097 106.5856 106.1435 106.8491 113.3082 112.0102 111.494 106.8487 106.5881 106.1429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">2 2 3 3 11 11 2 2 3 3 10 10 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 22 22 10 10 10 16 16 16 11 11 23 23 11 11 11 17 17 17 10 10 24 24 10 10 10 20 20 20 11 11 25 25 11 11 11 21 21 21 8 8 12 12 9 9 13 13 16 16 26 26 16 16 16 20 20 20 17 17 27 27 17 17 17 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 21 21 21 21 25 25 25 25 25 25 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 26 26 21 21 21 21 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">12 14 12 14 12 14 13 15 13 15 13 15 12 18 12 18 13 19 13 19 16 22 16 22 20 24 20 24 17 23 17 23 21 25 21 25 8 18 8 18 30 31 32 30 31 32 9 19 9 19 33 34 35 33 34 35 18 28 18 28 36 37 38 36 37 38 19 29 19 29 39 40 41 39 40 41 20 26 20 26 21 27 21 27 14 28 14 28 42 43 44 42 43 44 15 29 15 29 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-123.0949 54.3473 4.1871 -178.3707 119.0635 -63.4943 4.1888 -178.361 -123.0955 54.3547 119.062 -63.4877 126.6901 -52.9293 -54.2097 126.1709 126.723 -52.8933 -54.1748 126.2089 -175.0628 6.5902 7.5344 -170.8126 176.3077 -4.0555 -6.1463 173.4905 -175.0338 6.6334 7.5551 -170.7777 176.2914 -4.0695 -6.155 173.4841 175.5098 -4.8823 -6.0209 173.587 -122.6385 -1.5706 117.736 58.9807 -179.9514 -60.6448 175.4999 -4.8955 -6.0439 173.5607 -122.7034 -1.6445 117.6609 58.9296 179.9885 -60.7061 1.8587 -178.7675 -177.7965 1.5774 -45.0706 76.4642 -163.7387 134.5776 -103.8876 15.9094 1.8468 -178.7837 -177.8105 1.559 76.4504 -163.7441 -45.0753 -103.8992 15.9062 134.5751 -179.7751 -0.1999 0.6125 -179.8123 -179.7851 -0.2111 0.6056 -179.8204 0.9156 -178.459 -178.6642 1.9612 53.7071 173.9539 -65.0791 -126.7274 -6.4806 114.4863 0.935 -178.4354 -178.6437 1.9859 174.0381 -64.9931 53.7896 -6.3976 114.5711 -126.6462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 21321 NPrTT= 108506 LenC2= 18160 LenP2D= 55939.</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= 318 RedAO= T EigKep= 2.18D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 246</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="135">0.00121 0.00703 0.00723 0.00903 0.00927 0.00948 0.00957 0.00993 0.01151 0.01306 0.01502 0.01507 0.01519 0.01532 0.01566 0.01591 0.01617 0.01679 0.01682 0.01782 0.01890 0.01901 0.01957 0.02044 0.02064 0.02100 0.02107 0.02853 0.07129 0.07215 0.07235 0.07245 0.07254 0.07274 0.07365 0.07384 0.07394 0.07396 0.07501 0.07537 0.09061 0.09212 0.10465 0.10844 0.13798 0.14547 0.15276 0.15869 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16006 0.16014 0.16038 0.16040 0.16050 0.16339 0.18413 0.21117 0.22258 0.23522 0.23871 0.24852 0.24943 0.24971 0.24978 0.24993 0.24998 0.25000 0.25001 0.25010 0.25039 0.25687 0.25956 0.26077 0.27180 0.28423 0.31152 0.31821 0.32127 0.32318 0.32321 0.32351 0.32741 0.32765 0.32980 0.33087 0.33341 0.33360 0.33471 0.33477 0.33530 0.33568 0.33576 0.33659 0.33754 0.33799 0.33809 0.33856 0.33880 0.34229 0.34296 0.34579 0.34763 0.34820 0.35025 0.35351 0.39917 0.40911 0.41995 0.42541 0.42741 0.43410 0.44653 0.44870 0.45879 0.45959 0.46497 0.54084 0.66773 0.73575 0.82910 0.89373 0.91307 0.95264 0.95610 0.95952</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.19569628D-06.</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">0.00220190 0.00000283 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000253 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="236">3.08973 3.08935 3.69621 3.69793 2.43794 2.43798 2.43775 2.43785 2.81149 2.81137 2.68147 2.68977 2.68137 2.68966 2.69320 2.87117 2.69325 2.87108 2.67644 2.86740 2.67615 2.86677 2.67482 2.67502 2.66666 2.86200 2.66684 2.86202 2.06996 2.07006 2.08765 2.07382 2.08485 2.08731 2.07347 2.08505 2.08524 2.08777 2.08172 2.08781 2.08184 2.08470 2.08617 2.08200 2.08779 2.08197 2.08764 2.08617 2.02645 1.82645 1.97766 1.97547 1.82505 1.82615 2.16742 2.05745 2.05822 2.16732 2.05785 2.05791 2.10824 2.00960 2.16187 2.10842 2.00931 2.16185 2.00594 2.18949 2.08739 2.00668 2.18781 2.08834 2.03966 2.18184 2.06158 2.03944 2.18082 2.06287 2.05857 2.04735 2.17727 2.05849 2.04828 2.17642 2.03086 2.15060 2.10172 2.03103 2.15144 2.10072 2.14974 2.06258 2.07083 2.15011 2.06257 2.07048 1.92574 1.95707 1.92786 1.88453 1.86216 1.90350 1.92542 1.95530 1.92838 1.88562 1.86227 1.90397 1.93698 1.95275 1.92256 1.87791 1.89653 1.87490 1.95056 1.92388 1.93746 1.87499 1.87832 1.89643 1.93263 1.92860 1.95671 1.89561 1.85946 1.88832 1.92799 1.95719 1.93201 1.88873 1.89588 1.85958 -2.05118 1.00433 0.17158 -3.05609 2.14801 -1.07966 0.17192 -3.05745 -2.05123 1.00258 2.15105 -1.07833 2.15893 -0.98163 -0.99683 2.14579 2.16182 -0.97986 -0.99522 2.14629 3.09736 -0.01536 0.04964 -3.06308 -3.09771 0.02856 -0.04518 3.08109 3.09096 -0.02168 0.04511 -3.06753 -3.08916 0.04063 -0.03838 3.09141 3.11003 -0.03268 -0.05861 3.08186 -1.79486 0.30654 2.43362 1.37685 -2.80494 -0.67786 3.10748 -0.03402 -0.06129 3.08040 -1.80715 0.29422 2.42106 1.36464 -2.81717 -0.69034 0.02159 -3.12844 -3.10577 0.02738 -0.88637 1.21144 -2.98751 2.23972 -1.94565 0.13858 0.01831 -3.13077 -3.11231 0.02180 1.22218 -2.97721 -0.87501 -1.93136 0.15244 2.25464 -3.13049 0.01288 0.01222 -3.12759 -3.12483 0.01772 0.01667 -3.12396 -0.00606 -3.13917 3.13381 0.00069 1.22909 -2.95296 -0.84500 -1.91065 0.19048 2.29844 -0.00804 3.14107 3.13262 -0.00145 -2.95108 -0.84270 1.23145 0.19150 2.29989 -1.90915</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000602 0.000088 0.007732 0.002202</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">-3.418281e-06</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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 10 11 8 9 8 9 16 17 12 14 13 15 16 22 17 23 20 24 21 25 18 19 20 26 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.635 1.6348 1.9559 1.9569 1.2901 1.2901 1.29 1.2901 1.4878 1.4877 1.419 1.4234 1.4189 1.4233 1.4252 1.5194 1.4252 1.5193 1.4163 1.5174 1.4162 1.517 1.4155 1.4156 1.4111 1.5145 1.4112 1.5145 1.0954 1.0954 1.1047 1.0974 1.1033 1.1046 1.0972 1.1034 1.1035 1.1048 1.1016 1.1048 1.1017 1.1032 1.104 1.1017 1.1048 1.1017 1.1047 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0006|-DE/DX =    0.0006|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 3 3 10 4 4 6 5 5 7 1 1 12 1 1 13 10 10 16 11 11 17 10 10 20 11 11 21 8 8 12 9 9 13 16 16 20 17 17 21 14 14 18 15 15 19 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 15 15 15 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">3 10 11 10 11 11 6 16 16 7 17 17 12 14 14 13 15 15 16 22 22 17 23 23 20 24 24 21 25 25 12 18 18 13 19 19 20 26 26 21 27 27 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.107 104.6479 113.3115 113.1862 104.5674 104.6308 124.1839 117.8831 117.9275 124.1782 117.9059 117.9095 120.7932 115.1417 123.8662 120.8036 115.1248 123.8647 114.9321 125.4487 119.5989 114.9745 125.3522 119.6529 116.8641 125.0103 118.12 116.8512 124.9518 118.1937 117.9471 117.3043 124.7486 117.9427 117.3577 124.6996 116.3599 123.2206 120.4194 116.3694 123.2682 120.3625 123.1713 118.1772 118.6497 123.1922 118.1767 118.6298 110.3368 112.1321 110.4582 107.9756 106.6938 109.0623 110.3184 112.0303 110.4883 108.0383 106.7004 109.0895 110.9809 111.8845 110.1547 107.5963 108.663 107.424 111.7589 110.2304 111.0083 107.4288 107.62 108.6574 110.7315 110.5009 112.1111 108.6106 106.5393 108.1929 110.4659 112.1389 110.6958 108.2164 108.6259 106.546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">2 2 3 3 11 11 2 2 3 3 10 10 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 22 22 10 10 10 16 16 16 11 11 23 23 11 11 11 17 17 17 10 10 24 24 10 10 10 20 20 20 11 11 25 25 11 11 11 21 21 21 8 8 12 12 9 9 13 13 16 16 26 26 16 16 16 20 20 20 17 17 27 27 17 17 17 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 21 21 21 21 25 25 25 25 25 25 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 26 26 21 21 21 21 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">12 14 12 14 12 14 13 15 13 15 13 15 12 18 12 18 13 19 13 19 16 22 16 22 20 24 20 24 17 23 17 23 21 25 21 25 8 18 8 18 30 31 32 30 31 32 9 19 9 19 33 34 35 33 34 35 18 28 18 28 36 37 38 36 37 38 19 29 19 29 39 40 41 39 40 41 20 26 20 26 21 27 21 27 14 28 14 28 42 43 44 42 43 44 15 29 15 29 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-117.5238 57.544 9.8309 -175.1013 123.0722 -61.86 9.8506 -175.1791 -117.5268 57.4435 123.246 -61.7836 123.6974 -56.2433 -57.1144 122.9449 123.8629 -56.1418 -57.0217 122.9736 177.4657 -0.8798 2.8442 -175.5014 -177.4855 1.6366 -2.5885 176.5336 177.099 -1.2421 2.5845 -175.7567 -176.996 2.328 -2.1992 177.1248 178.1918 -1.8723 -3.3582 176.5777 -102.8377 17.5635 139.4363 78.8877 -160.7111 -38.8383 178.0454 -1.9494 -3.5114 176.4937 -103.5423 16.8577 138.7163 78.188 -161.4119 -39.5534 1.2372 -179.2463 -177.9476 1.5689 -50.7854 69.4105 -171.1717 128.3267 -111.4775 7.9403 1.0491 -179.3799 -178.3222 1.2488 70.0256 -170.5815 -50.1342 -110.6587 8.7341 129.1815 -179.3637 0.7382 0.7001 -179.198 -179.0395 1.0152 0.9554 -178.9899 -0.347 -179.8613 179.5541 0.0398 70.4219 -169.1921 -48.4151 -109.4722 10.9138 131.6908 -0.4609 179.9699 179.486 -0.0831 -169.0845 -48.283 70.5567 10.9724 131.7739</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.014689"
                                 y3="1.635033"
                                 z3="0.18913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.320622"
                                 y3="2.555694"
                                 z3="-0.902862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.24887"
                                 y3="2.249449"
                                 z3="1.487865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.853235"
                                 y3="-0.333463"
                                 z3="0.156207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.766456"
                                 y3="-0.588898"
                                 z3="-0.343321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.664396"
                                 y3="-0.779227"
                                 z3="1.900222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.567991"
                                 y3="-0.490373"
                                 z3="-2.134279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.784442"
                                 y3="-0.481166"
                                 z3="0.722952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.695389"
                                 y3="-0.522184"
                                 z3="-0.921051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.337717"
                                 y3="0.66765"
                                 z3="-0.3323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.30879"
                                 y3="0.492332"
                                 z3="0.426328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.545552"
                                 y3="0.587744"
                                 z3="0.381507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.515629"
                                 y3="0.538689"
                                 z3="-0.292077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.215261"
                                 y3="-0.021538"
                                 z3="-1.561836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.140213"
                                 y3="-0.48989"
                                 z3="1.430638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.552186"
                                 y3="-0.309445"
                                 z3="-0.066253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.468655"
                                 y3="-0.498503"
                                 z3="-0.105377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.408001"
                                 y3="-1.044781"
                                 z3="-1.264977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.275997"
                                 y3="-1.515887"
                                 z3="0.857043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.234671"
                                 y3="-0.87763"
                                 z3="-2.001618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.108337"
                                 y3="-1.485903"
                                 z3="1.620616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.867186"
                                 y3="1.412085"
                                 z3="1.571537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.890495"
                                 y3="1.630091"
                                 z3="-1.223419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.025427"
                                 y3="0.126825"
                                 z3="-2.443008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.046122"
                                 y3="-0.515435"
                                 z3="2.328477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.464004"
                                 y3="-1.979582"
                                 z3="-1.733527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.275957"
                                 y3="-2.597592"
                                 z3="1.0534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.113739"
                                 y3="-1.415925"
                                 z3="-2.942175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.951756"
                                 y3="-2.246331"
                                 z3="2.386302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.109154"
                                 y3="0.798462"
                                 z3="2.458686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.069709"
                                 y3="2.112012"
                                 z3="1.91182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.740977"
                                 y3="2.060805"
                                 z3="1.392258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.10622"
                                 y3="1.261197"
                                 z3="-2.242979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.134414"
                                 y3="2.436994"
                                 z3="-1.361112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.796284"
                                 y3="2.160245"
                                 z3="-0.884417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.283507"
                                 y3="1.189035"
                                 z3="-2.562264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.847717"
                                 y3="-0.431847"
                                 z3="-2.072063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.202819"
                                 y3="-0.237121"
                                 z3="-3.466823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.945738"
                                 y3="-0.907519"
                                 z3="1.829426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.103765"
                                 y3="-1.146399"
                                 z3="3.218157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.297648"
                                 y3="0.492549"
                                 z3="2.726838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.451434"
                                 y3="-1.479137"
                                 z3="-1.795277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.262423"
                                 y3="-2.399627"
                                 z3="-2.728817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.594902"
                                 y3="-2.832006"
                                 z3="-1.047634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.043911"
                                 y3="-3.255338"
                                 z3="1.902627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.366019"
                                 y3="-3.243001"
                                 z3="0.164825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.288499"
                                 y3="-2.185942"
                                 z3="1.239304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2673999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.460705 0.000000 1.460713 2.476627 0.000000 6.189394 6.898215 6.312975 0.000000 6.189685 6.313371 6.898812 11.633228 0.000000 5.536273 6.620376 5.370269 2.157228 10.671100 0.000000 5.536076 5.369828 6.620325 10.671125 2.157210 10.079564 0.000000 5.272089 6.158528 5.349090 1.218743 10.605187 1.220334 9.779154 0.000000 5.272100 5.349042 6.158776 10.605167 1.218773 9.779122 1.220313 9.621415 0.000000 1.742619 2.576886 2.645879 4.650889 7.214451 4.259624 6.282160 3.783285 6.177435 0.000000 1.742620 2.645881 2.576941 7.214534 4.651043 6.282370 4.259672 6.177634 3.783348 2.758669 0.000000 2.772843 3.706398 3.043031 3.440952 8.426111 2.943570 7.621943 2.504353 7.440418 1.405265 3.855783 0.000000 2.772766 3.042930 3.706393 8.426120 3.441214 7.622062 2.943615 7.440526 2.504479 3.855713 1.405246 5.106043 0.000000 2.706083 3.071695 3.923260 4.955782 7.109926 4.945348 5.830395 4.262695 5.966325 1.414827 3.253873 2.432587 3.980664 0.000000 2.706186 3.923332 3.071938 7.110342 4.955689 5.830756 4.945533 5.966777 4.262717 3.253919 1.414856 3.980808 2.432589 3.836993 0.000000 4.070481 4.889538 4.458152 2.311902 9.326947 2.307538 8.381333 1.473359 8.294482 2.435029 4.951219 1.420827 6.130963 2.789422 4.928676 0.000000 4.070453 4.458050 4.889750 9.327020 2.311856 8.381393 2.307607 8.294579 1.473350 4.951022 2.435053 6.130879 1.420874 4.928269 2.789455 7.023495 0.000000 4.583736 5.195881 5.330122 2.916317 9.231898 3.415777 8.042357 2.482763 8.127504 2.844008 5.241312 2.473836 6.208325 2.437880 5.316060 1.413665 6.995105 0.000000 4.583725 5.330036 5.196189 9.232127 2.915916 8.042433 3.415982 8.127688 2.482688 5.241062 2.844005 6.208207 2.473847 5.315586 2.437879 6.995146 1.413662 7.028566 0.000000 4.021501 4.418654 5.089059 4.248097 8.176267 4.597565 6.814967 3.752572 7.022798 2.445207 4.508640 2.814827 5.243457 1.401962 4.829137 2.409215 6.022242 1.395451 6.240735 0.000000 4.021536 5.089044 4.418925 8.176750 4.247764 6.815239 4.597849 7.023226 3.752554 4.508543 2.445202 5.243480 2.814828 4.828941 1.401926 6.022549 2.409248 6.241091 1.395483 5.687908 0.000000 3.204053 4.194355 2.750229 3.737190 9.066994 2.853042 8.522574 2.824954 8.194323 2.553048 4.426762 1.482956 5.762862 3.821277 4.438086 2.472902 6.826805 3.791370 6.842676 4.290723 5.758174 0.000000 3.203994 2.750226 4.194077 9.067068 3.737598 8.522812 2.853073 8.194536 2.825129 4.426981 2.553028 5.763062 1.482930 4.438427 3.821233 6.827076 2.472893 6.843078 3.791321 5.758610 4.290656 6.403920 0.000000 3.033884 2.896758 4.472943 6.397744 6.202165 6.419082 4.644969 5.748146 5.002366 2.543558 3.185407 3.813314 3.354564 1.488012 4.091966 4.275199 4.250196 3.768584 4.948559 2.466681 4.864862 5.083705 3.499972 0.000000 3.033977 4.473018 2.896950 6.202776 6.397653 4.645583 6.419257 5.003055 5.748165 3.185536 2.543531 3.354824 3.813273 4.092109 1.488005 4.250841 4.275230 4.949278 3.768620 4.865250 2.466692 3.499528 5.083598 4.814561 0.000000 6.068010 6.644650 6.784499 2.865443 10.417725 3.832120 9.162711 2.895206 9.310135 4.329543 6.640819 3.839921 7.558753 3.797071 6.605934 2.529935 8.232348 1.486114 8.175187 2.501219 7.395246 4.997668 8.208447 4.963998 6.177482 0.000000 6.067988 6.784393 6.645045 10.417858 2.864833 9.162613 3.832356 9.310171 2.895116 6.640430 4.329542 7.558491 3.839964 6.605224 3.797052 8.232197 2.529956 8.174919 1.486123 7.394571 2.501232 8.207951 4.997671 6.176506 4.964027 9.194336 0.000000 4.862471 5.085142 6.044664 4.975492 8.338794 5.509995 6.793737 4.630290 7.158767 3.428548 5.167394 3.904871 5.681072 2.157988 5.528765 3.400640 6.328681 2.150780 6.594945 1.090428 6.216903 5.379491 6.105300 2.643916 5.732861 2.702274 7.628183 0.000000 4.862590 6.044720 5.085468 8.339681 4.974923 6.794272 5.510329 7.159532 4.630204 5.167467 3.428583 5.681282 3.904869 5.528788 2.158004 6.329292 3.400640 6.595647 2.150766 6.217182 1.090433 6.104920 5.379402 5.732657 2.644024 7.629294 2.702207 6.753554 0.000000 3.950839 5.113828 3.350982 3.756680 9.410232 2.284680 9.038527 2.730716 8.606836 3.308278 4.872620 2.162573 6.266767 4.519273 4.557834 2.792678 7.178030 4.165636 6.977938 4.844411 5.756987 1.105493 7.088391 5.829843 3.335483 5.208435 8.249114 5.921458 5.906675 0.000000 2.745885 3.719270 1.874588 4.835038 8.589881 3.884816 8.197706 3.937989 7.792990 2.767322 4.030422 2.211714 5.325207 4.165141 4.159931 3.460342 6.446499 4.674228 6.546051 4.927491 5.521400 1.114298 5.887750 5.204285 3.342452 5.980163 7.948882 6.000795 5.949157 1.762079 0.000000 3.966589 4.691383 3.498505 3.423737 10.021200 3.029276 9.379975 2.828145 9.121157 3.269654 5.375247 2.149550 6.655745 4.409316 5.507589 2.789441 7.795625 4.100785 7.894118 4.735161 6.844396 1.102946 7.141688 5.679336 4.600595 5.159266 9.278293 5.789893 7.207410 1.769175 1.750915 0.000000 3.951262 3.351297 5.113948 9.411210 3.756116 9.039464 2.283985 8.607852 2.730091 4.873558 3.308641 6.267694 2.162599 4.559009 4.519618 7.179096 2.792355 6.979190 4.165472 5.758294 4.844553 7.089068 1.105497 3.336769 5.830257 8.250484 5.208133 5.907946 5.921637 7.807090 6.691523 7.793486 0.000000 2.745838 1.874546 3.719124 8.589542 4.835664 8.197816 3.884529 7.792917 3.938144 4.030475 2.767365 5.325273 2.211724 4.159927 4.165208 6.446472 3.460377 6.546019 4.674258 5.521402 4.927525 5.887858 1.114321 3.342498 5.204291 7.948834 5.980228 5.949080 6.000834 6.691087 5.337822 6.499445 1.761986 0.000000 3.965957 3.498135 4.690304 10.020713 3.425223 9.379649 3.030423 9.120830 2.829339 5.375001 3.269191 6.655389 2.149509 5.507691 4.408788 7.795433 2.789836 7.894222 4.100894 6.844651 4.734844 7.140958 1.102923 4.601030 5.678559 9.278551 5.159674 7.207755 5.789456 7.792039 6.498549 7.874226 1.769228 1.750897 0.000000 2.800240 2.150058 4.220361 6.882419 6.176365 6.947631 4.621730 6.266285 5.008648 2.805878 3.235473 4.126853 3.249472 2.170864 4.415428 4.815398 4.362252 4.505565 5.288030 3.305548 5.289781 5.202396 2.963684 1.112633 5.189723 5.767651 6.584165 3.560469 6.250848 6.072284 5.138768 5.709177 2.841630 2.534960 4.012234 0.000000 3.174732 3.251194 4.589656 7.062409 5.216053 6.803169 3.721254 6.287747 4.017159 3.001964 2.703452 4.309739 2.625304 2.164385 3.515372 4.837086 3.277440 4.374724 3.956179 3.115253 4.041791 5.520544 3.024025 1.100952 4.491179 5.542966 5.119746 3.239711 4.938448 6.139884 5.554630 6.266654 2.827799 3.223552 4.101645 1.784906 0.000000 4.113182 3.827232 5.543833 6.712885 6.746277 7.000337 4.959883 6.213296 5.527627 3.454249 4.239539 4.580223 4.250983 2.168061 5.084560 4.773611 4.984713 3.971603 5.695017 2.585633 5.725638 5.933279 4.252991 1.100964 5.804095 4.919165 6.787022 2.305743 6.552724 6.680634 6.159018 6.435036 3.833078 4.128870 5.330010 1.757459 1.756957 0.000000 3.174518 4.589435 3.250959 5.216582 7.062287 3.721544 6.803394 4.017675 6.287760 2.703306 3.001860 2.625202 4.309681 3.515432 2.164402 3.277936 4.837109 3.956881 4.374778 4.042170 3.115366 3.023083 5.520508 4.491162 1.100950 5.120757 5.542983 4.938712 3.240062 2.826076 3.222990 4.100661 6.140535 5.554515 6.266011 5.019315 4.320227 5.389955 0.000000 4.113308 5.543944 3.827538 6.747018 6.712749 4.960557 7.000590 5.528395 6.213348 4.239621 3.454249 4.251202 4.580213 5.084631 2.168053 4.985360 4.773692 5.695728 3.971704 5.725956 2.585674 4.252499 5.933158 5.804014 1.100960 6.788069 4.919280 6.552836 2.305841 3.831727 4.128892 5.329363 6.680963 6.159054 6.434260 6.236973 5.389849 6.753498 1.757013 0.000000 2.800497 4.220610 2.150379 6.176972 6.882497 4.622683 6.947736 5.009491 6.266354 3.235851 2.805885 3.250033 4.126803 4.415770 2.170890 4.363092 4.815461 5.288881 4.505651 5.290344 3.305565 2.963578 5.202191 5.189910 1.112649 6.585196 5.767775 6.251253 3.560512 2.840784 2.535176 4.012112 6.072579 5.138787 5.708122 5.366324 5.019544 6.237215 1.784814 1.757463 0.000000 6.596547 7.098795 7.193612 2.298326 11.346443 3.842657 10.073800 2.789678 10.229274 4.865353 7.383959 4.177863 8.354958 4.486006 7.405062 2.822206 9.131560 2.155343 9.121634 3.279017 8.295692 5.135459 8.920880 5.695632 6.866693 1.108727 10.197453 3.529813 8.537061 5.363761 6.170493 5.061347 8.996850 8.548080 9.979732 6.371574 6.391614 5.646648 5.810896 7.490359 7.134324 0.000000 6.564037 6.992397 7.450028 3.888840 10.466506 4.920902 9.054001 3.983429 9.329266 4.868818 7.025438 4.641783 7.779035 4.037617 7.080723 3.458691 8.382498 2.169901 8.394472 2.637626 7.767821 5.913449 8.346801 4.941334 6.848620 1.098943 9.340679 2.372769 8.050091 6.202257 6.833622 6.095131 8.242243 8.135296 9.441239 5.794110 5.515162 4.658484 5.831326 7.483360 7.338140 1.769900 0.000000 6.536999 7.294563 7.151079 3.045546 10.624751 3.592852 9.519593 2.949127 9.573965 4.834103 6.933784 4.235206 7.905195 4.425506 6.672247 2.900634 8.447132 2.156420 8.204329 3.209418 7.339275 5.278008 8.716214 5.619773 6.120133 1.101912 9.119289 3.427935 7.415771 5.261371 6.291127 5.533702 8.802865 8.552445 9.765307 6.500904 6.035919 5.645910 5.029664 6.566256 6.615565 1.767165 1.767447 0.000000 6.564025 7.449949 6.993045 10.466176 3.888617 9.053493 4.921006 9.328852 3.983430 7.024717 4.868817 7.778439 4.641876 7.079467 4.037566 8.381853 3.458777 8.393525 2.169937 7.766416 2.637589 8.346120 5.913539 6.847122 4.941334 9.339903 1.098937 8.048118 2.372583 8.240682 8.135409 9.440674 6.201968 6.833799 6.095693 7.336780 5.829744 7.481667 5.514908 4.658647 5.794404 10.343643 9.548701 9.138509 0.000000 6.536810 7.150528 7.294837 10.625377 3.043633 9.519988 3.592163 9.574454 2.947958 6.933464 4.834020 7.905148 4.234841 6.671572 4.425802 8.447314 2.900093 8.204382 2.156441 7.338771 3.209961 8.715958 5.277444 6.118931 5.620320 9.119719 1.101921 7.414777 3.428845 8.801899 8.552587 9.765262 5.260458 6.290540 5.533586 6.614141 5.028390 6.564942 6.036566 5.646715 6.501387 10.165412 9.139719 9.051910 1.767445 0.000000 6.596650 7.193872 7.099080 11.346498 2.298629 10.073519 3.843846 10.229224 2.790520 7.383743 4.865405 8.354729 4.178223 7.404723 4.485697 9.131453 2.822667 9.121556 2.155287 8.295381 3.278549 8.920279 5.135907 6.866303 5.695180 10.197628 1.108719 8.536441 3.528896 8.995228 8.547977 9.979464 5.363898 6.171058 5.062236 7.133886 5.810555 7.490001 6.391269 5.646058 6.371194 11.182773 10.344649 10.165092 1.769917 1.767158 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3750641 0.1046974 0.1040354</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1696</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-198.1341 -167.6465 -164.3144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4274 18.0531 -0.8029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.4358 9.0518 12.3839 -1.4274 18.0531 -0.8029</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.4349 -41.5190 9.0306 15.5306 3.9295 3.1684 -8.2717 -15.3771 6.4128 -42.6283</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12075.3655 -1927.5922 -1952.3853 107.5848 584.1534 65.6575 -8.0680 238.9218 1.5653 -1787.5205 -2154.3519 -636.0225 41.1148 72.8661 33.5884</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.017049"
                                 y3="1.649373"
                                 z3="0.191265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.235843"
                                 y3="2.687788"
                                 z3="-1.052557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.153266"
                                 y3="2.324343"
                                 z3="1.670465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.133657"
                                 y3="0.050239"
                                 z3="0.048376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.070531"
                                 y3="-0.267182"
                                 z3="-0.136832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.997377"
                                 y3="-0.69631"
                                 z3="1.878703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.908321"
                                 y3="-0.440829"
                                 z3="-2.090727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.047154"
                                 y3="-0.288787"
                                 z3="0.655779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.971408"
                                 y3="-0.373207"
                                 z3="-0.803989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.517678"
                                 y3="0.558858"
                                 z3="-0.338947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.483604"
                                 y3="0.370664"
                                 z3="0.39964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.716297"
                                 y3="0.573613"
                                 z3="0.42038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.688425"
                                 y3="0.520836"
                                 z3="-0.334655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.368231"
                                 y3="-0.136708"
                                 z3="-1.571755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.284074"
                                 y3="-0.619603"
                                 z3="1.402314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.772799"
                                 y3="-0.222952"
                                 z3="-0.109177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.696875"
                                 y3="-0.442106"
                                 z3="-0.039719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.701015"
                                 y3="-0.959448"
                                 z3="-1.315795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.575219"
                                 y3="-1.464733"
                                 z3="0.931488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.478762"
                                 y3="-0.894014"
                                 z3="-2.018018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.350018"
                                 y3="-1.523893"
                                 z3="1.629313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.946691"
                                 y3="1.379323"
                                 z3="1.687737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.970847"
                                 y3="1.619591"
                                 z3="-1.345239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.125104"
                                 y3="-0.109695"
                                 z3="-2.441406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.030617"
                                 y3="-0.763251"
                                 z3="2.244688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.852588"
                                 y3="-1.781634"
                                 z3="-1.855805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.677367"
                                 y3="-2.458425"
                                 z3="1.234158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.382824"
                                 y3="-1.448108"
                                 z3="-2.958029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.215737"
                                 y3="-2.301496"
                                 z3="2.389096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.877651"
                                 y3="0.726001"
                                 z3="2.57591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.21266"
                                 y3="2.186871"
                                 z3="1.803439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.961636"
                                 y3="1.81181"
                                 z3="1.690569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.887502"
                                 y3="1.225427"
                                 z3="-2.373701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.272213"
                                 y3="2.459785"
                                 z3="-1.245733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.002847"
                                 y3="1.992996"
                                 z3="-1.23145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.200906"
                                 y3="0.927032"
                                 z3="-2.632557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.719194"
                                 y3="-0.643694"
                                 z3="-1.969613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.326844"
                                 y3="-0.599542"
                                 z3="-3.407258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.826339"
                                 y3="-1.120968"
                                 z3="1.646107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.196335"
                                 y3="-1.493404"
                                 z3="3.052822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.256238"
                                 y3="0.20224"
                                 z3="2.694733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.665376"
                                 y3="-1.126855"
                                 z3="-2.215456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.515635"
                                 y3="-2.415313"
                                 z3="-2.691721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.294538"
                                 y3="-2.436113"
                                 z3="-1.083179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.298142"
                                 y3="-3.271324"
                                 z3="1.873844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.096096"
                                 y3="-2.908155"
                                 z3="0.316096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.51689"
                                 y3="-1.96384"
                                 z3="1.753096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2673999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.635014 0.000000 1.634815 2.774590 0.000000 6.356794 6.981351 6.600591 0.000000 6.358104 6.604088 6.979826 12.209721 0.000000 5.787412 6.887017 5.712541 2.280036 11.258114 0.000000 5.788003 5.718223 6.885666 11.257983 2.280042 10.674479 0.000000 5.442278 6.299879 5.639874 1.290103 11.145924 1.289999 10.328499 0.000000 5.443073 5.644205 6.297776 11.145776 1.290121 10.328500 1.290057 10.124704 0.000000 1.955948 2.848932 3.002713 4.660041 7.635712 4.312972 6.735099 3.763667 6.572157 0.000000 1.956860 3.005802 2.848016 7.632085 4.662033 6.732694 4.311512 6.568964 3.763887 3.096549 0.000000 2.946342 3.918470 3.346176 3.477163 8.844533 2.990441 8.091325 2.496406 7.841961 1.418972 4.204852 0.000000 2.947277 3.350555 3.917697 8.842924 3.478326 8.090238 2.989402 7.840639 2.496317 4.206276 1.418920 5.457461 0.000000 2.866588 3.289437 4.247929 5.036771 7.577018 5.038801 6.305309 4.303430 6.390338 1.423363 3.503824 2.508074 4.291763 0.000000 2.867097 4.250178 3.287045 7.569979 5.040173 6.299957 5.036711 6.383667 4.304058 3.502938 1.423305 4.288464 2.507960 4.014100 0.000000 4.237784 5.042974 4.770414 2.381829 9.843468 2.382294 8.907067 1.487774 8.773055 2.397831 5.314230 1.425181 6.507800 2.815762 5.292816 0.000000 4.238958 4.775020 5.039995 9.843248 2.382073 8.907019 2.382065 8.772985 1.487713 5.318179 2.398375 6.509389 1.425207 5.300538 2.816483 7.473211 0.000000 4.785518 5.373126 5.682214 2.966172 9.866727 3.457544 8.659685 2.479713 8.707270 2.833099 5.620693 2.516793 6.631653 2.486825 5.688122 1.415453 7.524945 0.000000 4.786039 5.686062 5.367009 9.865968 2.966819 8.658932 3.458226 8.706560 2.480454 5.625525 2.833091 6.633194 2.516348 5.698033 2.487020 7.524518 1.415560 7.632115 0.000000 4.192711 4.596793 5.419471 4.303471 8.776229 4.644023 7.401328 3.756611 7.566382 2.419464 4.810907 2.855895 5.615633 1.416313 5.092437 2.401777 6.500491 1.411135 6.758402 0.000000 4.192892 5.422215 4.590973 8.772115 4.305904 7.398060 4.642913 7.562500 3.757223 4.813623 2.419115 5.615033 2.855276 5.098675 1.416158 6.496435 2.402073 6.753314 1.411233 6.084150 0.000000 3.331082 4.398843 2.948997 3.822398 9.346139 2.924044 8.904546 2.873931 8.483887 2.612027 4.722721 1.519357 6.048272 3.926088 4.687914 2.545317 7.102019 3.880729 7.155129 4.372601 6.040463 0.000000 3.329663 2.950754 4.399002 9.343288 3.824683 8.902235 2.924874 8.481410 2.875142 4.720660 2.610807 6.046080 1.519311 4.686523 3.925333 7.099265 2.545995 7.153045 3.880954 6.038964 4.372056 6.653865 0.000000 3.169462 3.144057 4.778369 6.505944 6.612244 6.538081 5.056480 5.818178 5.359572 2.608938 3.300035 3.920587 3.570982 1.517362 4.125528 4.331027 4.526160 3.843985 5.186997 2.516768 4.969601 5.218079 3.711728 0.000000 3.168199 4.777407 3.145915 6.594227 6.511397 5.041740 6.533894 5.341676 5.818761 3.289431 2.607899 3.558207 3.919927 4.112732 1.517031 4.505393 4.331639 5.161454 3.844578 4.948206 2.517317 3.710145 5.216365 4.734011 0.000000 6.298863 6.820050 7.167794 2.936461 11.160778 3.891716 9.855369 2.928225 9.980024 4.347459 7.061640 3.910492 8.030077 3.863575 7.044451 2.578013 8.842275 1.514504 8.882420 2.539534 8.005624 5.116717 8.546061 5.048506 6.457309 0.000000 6.299223 7.172148 6.811773 11.161439 2.936335 9.855007 3.896011 9.980389 2.930638 7.068044 4.347447 8.032544 3.910635 7.057817 3.863157 8.843483 2.578696 8.885184 1.514518 8.014625 2.538908 8.547532 5.118175 6.487684 5.048473 10.041214 0.000000 5.027110 5.252987 6.373796 5.035104 8.989602 5.549331 7.411317 4.637056 7.738218 3.411156 5.434256 3.951228 6.039569 2.161232 5.757183 3.398382 6.818454 2.161793 7.115258 1.095374 6.591604 5.467674 6.377591 2.674985 5.775983 2.725046 8.272936 0.000000 5.027331 6.376355 5.246617 8.984543 5.037676 7.407168 5.548054 7.733368 4.637651 5.437116 3.410923 6.038796 3.950672 5.763634 2.161134 6.813536 3.398565 7.108816 2.161708 6.591053 1.095431 6.378949 5.467208 5.798041 2.676155 8.261397 2.723624 7.103997 0.000000 3.862439 5.168001 3.285849 4.176920 9.402943 2.646187 9.152068 3.069763 8.616247 3.220847 4.887020 2.166927 6.284479 4.497304 4.528569 2.985212 7.171498 4.320189 7.010205 4.887509 5.769453 1.104739 7.097805 5.783456 3.284144 5.461567 8.307778 5.966246 5.928174 0.000000 2.803500 3.795103 2.068257 4.797881 8.854281 4.009121 8.530985 3.934510 8.059995 2.779073 4.351049 2.183829 5.600692 4.183780 4.501594 3.449548 6.725426 4.673773 6.898845 4.915913 5.883716 1.097417 6.091365 5.258405 3.732320 6.009021 8.329186 5.992797 6.332388 1.781311 0.000000 4.254906 5.090276 3.842757 3.243086 10.407016 2.720077 9.901955 2.581017 9.528714 3.414931 5.778757 2.167345 7.070463 4.600568 5.788984 2.723050 8.168649 4.097074 8.253249 4.824315 7.139162 1.103253 7.570495 5.956876 4.782893 5.126735 9.647569 5.893146 7.454339 1.771393 1.792297 0.000000 3.872763 3.303818 5.177757 9.414290 4.166910 9.162278 2.634424 8.627246 3.059786 4.897974 3.223814 6.295579 2.166516 4.539802 4.498157 7.182304 2.980474 7.021497 4.316734 5.780600 4.885875 7.110329 1.104557 3.295897 5.783265 8.319834 5.458117 5.938482 5.964452 7.614793 6.662172 7.985790 0.000000 2.794190 2.058179 3.795458 8.839643 4.805542 8.518801 4.009569 8.046336 3.937847 4.335787 2.773731 5.587379 2.182389 4.483403 4.179857 6.710514 3.450378 6.882988 4.673325 5.866529 4.913414 6.083551 1.097232 3.712006 5.253166 8.314122 6.010277 6.314503 5.990407 6.643197 5.430103 6.921171 1.781722 0.000000 4.246031 3.834717 5.079780 10.400047 3.252985 9.894920 2.735278 9.522116 2.592249 5.773171 3.411598 7.063291 2.167765 5.787912 4.599360 8.162756 2.728289 8.250669 4.100861 7.138962 4.825382 7.562693 1.103360 4.788036 5.954750 9.646574 5.133162 7.456478 5.894470 7.965081 6.919586 8.485517 1.771410 1.792538 0.000000 2.920540 2.365984 4.538052 6.934181 6.489013 7.071694 4.931975 6.311379 5.271809 2.889590 3.339024 4.237381 3.410733 2.172334 4.454832 4.845642 4.562801 4.529643 5.459758 3.297649 5.365562 5.364408 3.131996 1.103460 5.164647 5.786020 6.815535 3.524611 6.300789 6.053599 5.204860 6.066219 2.715483 2.926248 4.189766 0.000000 3.228090 3.489039 4.777091 7.177423 5.669009 6.891407 4.195784 6.345819 4.417371 3.018079 2.688235 4.358498 2.811955 2.184644 3.419001 4.880189 3.554112 4.479445 4.152996 3.208103 4.048037 5.559453 3.253036 1.104800 4.271858 5.687936 5.405972 3.353589 4.897580 5.956102 5.553719 6.429355 2.891101 3.545061 4.275441 1.781937 0.000000 4.257376 4.082618 5.861953 6.788424 7.192535 7.054405 5.400500 6.235877 5.907598 3.489199 4.325679 4.662251 4.448368 2.160503 5.072223 4.784743 5.249326 3.986073 5.899100 2.578265 5.778154 6.061227 4.477861 1.101598 5.665604 4.928154 7.073919 2.269124 6.554318 6.637920 6.202561 6.709260 3.838070 4.559251 5.495600 1.791399 1.778473 0.000000 3.240781 4.787237 3.510525 5.664989 7.174582 4.199047 6.878433 4.414585 6.338453 2.690763 3.019020 2.818857 4.355743 3.408379 2.182807 3.545290 4.874662 4.130704 4.472423 4.025894 3.201854 3.278579 5.556746 4.268743 1.104823 5.376854 5.678844 4.871112 3.346626 2.912681 3.590048 4.293396 5.954582 5.548473 6.426363 4.853504 3.961047 5.104691 0.000000 4.254139 5.859869 4.075331 7.174840 6.795858 5.384102 7.054560 5.889914 6.239483 4.318994 3.488723 4.436860 4.662904 5.067070 2.161222 5.231281 4.787778 5.878712 3.989704 5.764445 2.581793 4.471534 6.060659 5.674902 1.101665 7.047647 4.931375 6.540981 2.274100 3.821333 4.572596 5.483511 6.639396 6.197947 6.708167 6.179164 5.120570 6.542579 1.778600 0.000000 2.904519 4.523525 2.358612 6.447508 6.947382 4.894047 7.070137 5.229849 6.316683 3.304787 2.884938 3.370829 4.236712 4.422028 2.172172 4.517620 4.849692 5.412979 4.535184 5.324604 3.302608 3.104529 5.361374 5.147273 1.103177 6.765323 5.792485 6.260969 3.531681 2.675864 2.925877 4.162816 6.051367 5.197773 6.063128 5.395769 4.839752 6.154846 1.781996 1.791161 0.000000 6.766809 7.122375 7.575916 2.594181 11.949528 4.170579 10.596662 3.054266 10.756458 4.854515 7.758170 4.305379 8.719993 4.456478 7.851141 2.972423 9.636102 2.167055 9.767600 3.201203 8.898675 5.376532 9.104097 5.637400 7.243578 1.103951 10.983863 3.380794 9.202914 5.844799 6.249284 5.176438 8.871866 8.764112 10.206678 6.229421 6.407544 5.495304 6.190959 7.889788 7.425309 0.000000 6.736357 7.162753 7.779670 4.025553 11.099947 4.906713 9.647316 4.001297 9.886238 4.834148 7.301304 4.675090 8.128665 4.043824 7.322727 3.468110 8.852795 2.162480 8.915894 2.630033 8.161075 6.003374 8.610509 4.965409 6.911284 1.101745 9.996283 2.356966 8.434395 6.348132 6.833027 6.113914 8.256062 8.481293 9.702067 5.781049 5.573464 4.621145 5.839776 7.486811 7.349009 1.791329 0.000000 6.821170 7.539258 7.528425 2.857706 11.608817 3.447893 10.444838 2.774199 10.474883 4.877336 7.484648 4.238687 8.545848 4.576227 7.263300 2.857001 9.268785 2.184940 9.147407 3.343738 8.162658 5.267629 9.210537 5.829241 6.498495 1.104813 10.237649 3.601291 8.275207 5.406408 6.261192 5.245489 9.056385 9.013987 10.299532 6.626554 6.337468 5.783798 5.398464 6.938652 6.827737 1.770234 1.787325 0.000000 6.735881 7.783130 7.153172 11.098989 4.026046 9.645589 4.909363 9.885028 4.002894 7.306880 4.833113 8.130095 4.674305 7.335241 4.042100 8.852402 3.468100 8.916562 2.162041 8.168514 2.628402 8.611083 6.003770 6.941354 4.963842 9.993264 1.101732 8.444313 2.354243 8.243998 8.496317 9.700297 6.344472 6.832405 6.119078 7.397378 5.872433 7.511256 5.562032 4.623398 5.786353 10.981476 9.962921 10.072789 0.000000 6.825201 7.537231 7.534530 11.615986 2.851211 10.450464 3.451921 10.481508 2.774184 7.496083 4.879317 8.553775 4.240087 7.282337 4.576992 9.276231 2.857590 9.156948 2.185232 8.178223 3.343900 9.216848 5.270408 6.534228 5.829165 10.245122 1.104730 8.293725 3.600254 9.049558 9.032685 10.305812 5.403647 6.263259 5.254653 6.882304 5.432267 6.971467 6.327575 5.787819 6.631738 11.197815 10.083413 10.495050 1.787513 0.000000 6.763349 7.576199 7.109572 11.945620 2.599422 10.591139 4.179102 10.752160 3.060449 7.760528 4.852747 8.717808 4.304943 7.861167 4.454970 9.633124 2.973603 9.767122 2.166618 8.904846 3.199681 9.100176 5.378010 7.270750 5.637577 10.981050 1.103952 9.212283 3.378775 8.853281 8.773648 10.203034 5.840853 6.252149 5.182316 7.473339 6.214438 7.914531 6.399878 5.497173 6.237595 11.895084 10.982340 11.187246 1.791491 1.770245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3722690 0.0941661 0.0926580</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= 302 302 302 303 304 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 21321 NPrTT= 108506 LenC2= 17818 LenP2D= 54350.</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= 318 RedAO= T EigKep= 2.62D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 296 298 298 298 299 MxSgAt= 47 MxSgA2= 47.</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">-1653.71623525851</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.77735975108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061124492570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1647.31325811262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.464101638455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.19580919491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.882551082289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.55642620090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.360617005986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.58657917832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030152977422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.69902328343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112444105107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73155337070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032530087276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73584135219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004287981482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73637521615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000533863965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73640135396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026137806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73642696106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025607103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73644253641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015575346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73646169825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019161840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73647528282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013584577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662014741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144864583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662799850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007851098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73661634911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011649397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662854850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012199393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662932401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000775507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662933940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662934024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662934045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662934040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.73662934048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</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">-1654.73662934</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.651028628468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.596434648266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.431995527528e+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=      325832 IEndB=      325832 NGot=   402653184 MDV=   402445435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402445435 LenY=   402343870</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">-5.56246252e-02 -2.01494799e+00 -2.71268030e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002456435 -0.084584693 -0.011296286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029198257 0.111611036 -0.124301820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024001893 0.076262108 0.149737926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.084914984 0.014269549 -0.047561183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085163265 -0.003512575 0.048953550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011282144 -0.025774196 0.091925250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012035568 0.000158746 -0.095427178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058778917 0.010055301 -0.034522639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058399713 0.003795051 0.036445518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050440977 -0.039407120 -0.022639950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048100126 -0.046489491 0.010935137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010687344 -0.003689827 0.010041352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010656240 -0.001664835 -0.010533633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007434284 -0.003331578 -0.008574372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007445950 -0.005081089 0.007516636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023222050 0.002932681 -0.017704519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023108343 -0.000504812 0.017875099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008397523 -0.001956479 0.006542767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008376982 -0.000706161 -0.006887258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071160 0.004482246 0.001945827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309059 0.004776697 -0.000815478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667377 0.024455156 0.033650079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218690 0.032455800 -0.025898695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016812669 0.008238833 -0.019745715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016521219 0.003669588 0.021291208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018974176 -0.008225810 -0.008869190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018424312 -0.011284094 0.006188855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000671426 -0.000575787 -0.002050247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804834 -0.000993478 0.001860573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001580443 -0.001418829 -0.003288220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006307597 -0.009482622 -0.009398451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005389611 -0.002221631 -0.002911753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495067 -0.002324281 0.002803937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005775581 -0.011839924 0.006302780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005252091 -0.003176639 0.002201123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001612212 -0.007087717 0.003466321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002700383 -0.000688365 0.001624188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004419273 -0.004507568 0.000442140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002841357 -0.000170951 -0.001701546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194819 -0.004492107 -0.001654744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179173 -0.005934997 -0.005223677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003221309 -0.001373354 0.000874284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004687361 0.000020335 -0.001452673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000545200 -0.002253078 0.002941171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004709761 -0.000132205 0.001490845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414836 -0.001377022 -0.003431398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003275786 -0.000919813 -0.001165941</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.149737926</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030477169</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">-1654.85219461822</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85252419172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000329573497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85251735315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006838569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85252736672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010013573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85252637040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000996316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85263594563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109575228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85263777633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001830695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85262585734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011918992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85263959232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013734989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264077372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001181395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264079841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264080190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264080235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264080233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264080245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264080241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1654.85264080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.648026464609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.373470708818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.322804922389e+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=      325832 IEndB=      325832 NGot=   402653184 MDV=   402445435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402445435 LenY=   402343870</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="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="318">-88.309678 -18.821990 -18.821876 -18.821864 -18.821748 -18.774275 -18.774177 -14.228240 -14.228150 -9.989800 -9.989741 -9.982858 -9.982815 -9.979444 -9.979296 -9.971093 -9.971011 -9.969023 -9.968997 -9.944437 -9.944367 -9.920671 -9.920597 -9.917209 -9.917126 -9.906501 -9.906148 -7.900716 -5.920488 -5.918982 -5.917820 -1.129466 -1.129328 -0.981338 -0.973661 -0.973526 -0.887682 -0.846103 -0.844917 -0.779624 -0.773331 -0.759194 -0.757348 -0.705408 -0.702994 -0.693580 -0.668290 -0.666809 -0.655165 -0.629299 -0.616137 -0.607844 -0.571398 -0.565222 -0.553481 -0.539597 -0.511091 -0.504700 -0.504587 -0.495177 -0.467957 -0.467704 -0.457386 -0.450023 -0.448812 -0.441356 -0.432018 -0.431263 -0.420457 -0.414938 -0.410591 -0.406291 -0.403033 -0.398147 -0.395556 -0.392917 -0.390234 -0.385992 -0.384373 -0.378263 -0.376938 -0.357707 -0.356271 -0.354747 -0.353687 -0.350872 -0.350115 -0.339181 -0.331802 -0.287718 -0.287594 -0.278237 -0.276473 -0.272672 -0.272588 -0.269409 -0.261697 -0.261371 -0.248402 -0.247079 -0.244322 -0.243392 -0.241461 -0.152474 -0.151195 -0.098623 -0.096990 -0.086246 -0.080265 -0.074969 -0.046770 -0.025303 -0.010579 0.046257 0.046673 0.049301 0.058900 0.062198 0.072533 0.075111 0.078313 0.088136 0.095087 0.098211 0.099792 0.115514 0.120297 0.122293 0.124449 0.132088 0.136107 0.140223 0.141483 0.141611 0.145416 0.146594 0.152062 0.154162 0.155544 0.162071 0.169654 0.177569 0.179949 0.192644 0.193279 0.206232 0.207023 0.215073 0.219023 0.223895 0.227801 0.229344 0.231969 0.234449 0.240801 0.240940 0.245228 0.246687 0.251434 0.265444 0.267753 0.268384 0.275692 0.294481 0.295598 0.301010 0.301677 0.314893 0.320541 0.321347 0.328948 0.330478 0.330768 0.339884 0.347594 0.356381 0.361664 0.364547 0.373106 0.385077 0.389987 0.390296 0.398272 0.401280 0.413811 0.419306 0.421305 0.428804 0.430569 0.432788 0.445184 0.451628 0.457285 0.458273 0.485685 0.487502 0.493918 0.500348 0.505948 0.513103 0.524688 0.529806 0.537503 0.542928 0.564057 0.571688 0.583928 0.584669 0.589714 0.591133 0.594183 0.594573 0.602114 0.610741 0.615272 0.636557 0.638119 0.655333 0.678546 0.679686 0.696486 0.714912 0.719667 0.720598 0.745483 0.750229 0.759461 0.762694 0.765835 0.783755 0.797957 0.814896 0.818069 0.820126 0.826748 0.831211 0.847515 0.858604 0.860116 0.877358 0.880527 0.898849 0.911698 0.943267 0.970129 0.979587 0.983107 0.983452 0.993115 1.005087 1.008485 1.027814 1.043175 1.060032 1.063800 1.080183 1.084966 1.091773 1.098393 1.114166 1.127233 1.149485 1.157493 1.166592 1.174003 1.175809 1.191561 1.207770 1.212138 1.246225 1.261285 1.271883 1.291108 1.292190 1.310732 1.315327 1.325926 1.330421 1.332582 1.362606 1.364806 1.506851 1.562665 1.603147 1.605937 1.682841 1.684009 5.108814 5.137448 5.197457 7.476678 22.257213 22.261767 22.531878 22.543872 22.571306 22.579251 22.602602 22.606551 22.614003 22.623132 22.626429 22.635207 22.658706 22.677437 22.692481 22.699416 22.790374 22.793831 31.307479 31.308390 41.437659 41.450091 41.452163 41.453898 41.512868 41.513163 191.736575</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="318">121.098102 29.116535 29.116539 29.116576 29.116580 29.118387 29.118387 22.047054 22.047057 15.952644 15.952658 15.953266 15.953301 15.955032 15.955033 15.955314 15.955301 15.954662 15.954682 15.953144 15.953146 15.955397 15.955398 15.954451 15.954426 15.954537 15.954502 18.407559 17.469783 17.474865 17.477365 2.499599 2.499593 2.586275 2.831648 2.831622 2.839643 1.580135 1.562214 1.764439 1.722133 1.610082 1.549338 1.759719 1.793299 2.114705 1.348315 1.367426 1.538052 1.915797 1.874371 1.948729 1.506971 1.555593 1.705394 2.141450 2.225502 1.522801 1.544466 2.118645 2.207093 2.168921 1.928841 2.000548 1.890108 1.770141 1.421799 1.565756 1.035544 1.363571 1.749375 1.317453 1.631392 0.974709 0.998533 1.034676 1.011477 1.207551 1.192691 1.211243 1.207114 1.328089 1.328303 1.404628 1.398153 1.344032 1.365707 1.078519 1.142381 2.473453 2.472992 1.681664 1.764480 2.292131 2.320019 1.570775 1.422257 2.095935 2.116293 2.177722 2.235432 2.206256 2.145834 2.684874 2.685531 3.120615 1.646345 1.728663 1.646895 1.620502 2.799857 2.707829 2.579470 2.636504 2.420794 2.236511 2.072107 1.393830 1.308076 1.628075 1.421917 1.475737 1.486641 1.155670 1.510818 1.256475 1.197902 1.297699 1.237060 1.249020 0.951313 1.317269 1.182036 1.153843 1.289398 1.262578 1.248459 1.169279 1.126581 1.405362 1.555432 1.777366 1.720720 2.270297 2.285836 1.494576 2.601738 2.184665 1.767326 1.590171 1.345472 1.444949 1.351435 1.437834 1.219625 1.393425 1.624805 1.435746 1.391421 1.501360 2.024328 1.965281 1.739880 1.784286 1.640794 1.746440 1.695268 1.716866 2.123884 2.136303 2.099465 2.009340 1.887691 1.902005 1.951786 2.113974 2.405484 1.912842 1.791989 2.094046 2.447672 2.116299 1.980078 2.082570 2.000012 2.145645 2.100023 1.868110 1.755931 1.892067 2.329123 2.001959 1.774900 1.868791 2.177360 2.170348 2.417789 2.368527 2.380987 1.987357 2.286159 2.655261 2.683199 2.334306 2.262191 2.198866 2.563566 2.564090 2.547315 2.757803 2.771431 2.633801 2.214132 2.370491 2.541895 2.341981 2.362854 2.516321 2.251326 2.393710 2.235730 2.638533 2.378481 2.195047 2.433210 2.332565 2.375564 2.604593 2.464346 2.335571 2.497741 2.693981 2.443398 2.485880 2.520199 2.523494 2.548638 2.530886 2.792206 2.651670 2.904213 2.959086 2.832998 3.036010 2.961821 2.946048 3.001797 3.056510 2.806048 2.927128 2.985818 2.894635 2.838994 2.752902 2.702998 2.820114 2.933954 2.702277 2.905043 2.692442 2.828188 2.994384 2.869598 3.011671 3.017943 2.910925 2.946069 2.767535 2.785640 2.893626 2.887193 2.801208 3.174360 2.791146 3.637598 2.889825 2.973970 3.224303 2.793797 3.072749 3.063497 4.563273 4.810650 5.019093 5.014286 5.314746 5.318757 13.882489 13.839681 13.826759 29.816156 57.410635 57.410209 57.416634 57.417851 57.416301 57.413944 57.394694 57.394692 57.400729 57.394160 57.392082 57.388302 57.387782 57.404285 57.397788 57.396715 57.390494 57.389244 80.067470 80.067350 105.852013 105.850039 105.848946 105.851207 105.840260 105.840210 495.527818</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.648026464609D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18189.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T05:40:36.000+02:00</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">1.006069 -0.569891 -0.569825 -0.157345 -0.157354 -0.158997 -0.159023 0.009752 0.009779 -0.420772 -0.420856 0.247206 0.247040 0.656040 0.655681 0.109792 0.109968 0.396749 0.396794 -0.687408 -0.687298 -0.899847 -0.900108 -0.888274 -0.888137 -0.836083 -0.835998 0.266918 0.266927 0.273793 0.333836 0.252021 0.273865 0.333876 0.252129 0.296377 0.263579 0.247336 0.263633 0.247343 0.296395 0.279171 0.237287 0.245714 0.237272 0.245676 0.279197</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="98">-18.77427 -18.77418 -14.22824 -14.22815 -9.98980 -9.98974 -9.98286 -9.98282 -9.97944 -9.97930 -9.97109 -9.97101 -9.96902 -9.96900 -9.94444 -9.94437 -9.92067 -9.92060 -9.91721 -9.91713 -9.90650 -9.90615 -7.90072 -5.92049 -5.91898 -5.91782 -1.12947 -1.12933 -0.98134 -0.97366 -0.97353 -0.88768 -0.84610 -0.84492 -0.77962 -0.77333 -0.75919 -0.75735 -0.70541 -0.70299 -0.69358 -0.66829 -0.66681 -0.65517 -0.62930 -0.61614 -0.60784 -0.57140 -0.56522 -0.55348 -0.53960 -0.51109 -0.50470 -0.50459 -0.49518 -0.46796 -0.46770 -0.45739 -0.45002 -0.44881 -0.44136 -0.43202 -0.43126 -0.42046 -0.41494 -0.41059 -0.40629 -0.40303 -0.39815 -0.39556 -0.39292 -0.39023 -0.38599 -0.38437 -0.37826 -0.37694 -0.35771 -0.35627 -0.35475 -0.35369 -0.35087 -0.35012 -0.33918 -0.33180 -0.28772 -0.28759 -0.27824 -0.27647 -0.27267 -0.27259 -0.26941 -0.26170 -0.26137 -0.24840 -0.24708 -0.24432 -0.24339 -0.24146</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.15247 -0.15120 -0.09862 -0.09699 -0.08625 -0.08026 -0.07497 -0.04677 -0.02530 -0.01058 0.04626 0.04667 0.04930 0.05890 0.06220 0.07253 0.07511 0.07831 0.08814 0.09509 0.09821 0.09979 0.11551 0.12030 0.12229 0.12445 0.13209 0.13611 0.14022 0.14148 0.14161 0.14542 0.14659 0.15206 0.15416 0.15554 0.16207 0.16965 0.17757 0.17995 0.19264 0.19328 0.20623 0.20702 0.21507 0.21902 0.22389 0.22780 0.22934 0.23197 0.23445 0.24080 0.24094 0.24523 0.24669 0.25143 0.26544 0.26775 0.26838 0.27569 0.29448 0.29560 0.30101 0.30168 0.31489 0.32054 0.32135 0.32895 0.33048 0.33077 0.33988 0.34759 0.35638 0.36166 0.36455 0.37311 0.38508 0.38999 0.39030 0.39827 0.40128 0.41381 0.41931 0.42131 0.42880 0.43057 0.43279 0.44518 0.45163 0.45729 0.45827 0.48569 0.48750 0.49392 0.50035 0.50595 0.51310 0.52469 0.52981 0.53750 0.54293 0.56406 0.57169 0.58393 0.58467 0.58971 0.59113 0.59418 0.59457 0.60211 0.61074 0.61527 0.63656 0.63812 0.65533 0.67855 0.67969 0.69649 0.71491 0.71967 0.72060 0.74548 0.75023 0.75946 0.76269 0.76584 0.78375 0.79796 0.81490 0.81807 0.82013 0.82675 0.83121 0.84751 0.85860 0.86012 0.87736 0.88053 0.89885 0.91170 0.94327 0.97013 0.97959 0.98311 0.98345 0.99311 1.00509 1.00849 1.02781 1.04317 1.06003 1.06380 1.08018 1.08497 1.09177 1.09839 1.11417 1.12723 1.14949 1.15749 1.16659 1.17400 1.17581 1.19156 1.20777 1.21214 1.24622 1.26129 1.27188 1.29111 1.29219 1.31073 1.31533 1.32593 1.33042 1.33258 1.36261 1.36481 1.50685 1.56267 1.60315 1.60594 1.68284 1.68401 5.10881 5.13745 5.19746 7.47668 22.25721 22.26177 22.53188 22.54387 22.57131 22.57925 22.60260 22.60655 22.61400 22.62313 22.62643 22.63521 22.65871 22.67744 22.69248 22.69942 22.79037 22.79383 31.30748 31.30839 41.43766 41.45009 41.45216 41.45390 41.51287 41.51316 191.73657</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">0.809978 -0.525863 -0.525353 -0.177419 -0.177376 -0.176800 -0.177172 -0.003108 -0.002751 -0.335605 -0.336262 0.239112 0.238536 0.596013 0.595803 0.116839 0.117203 0.371428 0.371686 -0.656911 -0.656477 -0.809071 -0.809888 -0.847787 -0.848653 -0.797722 -0.797325 0.258278 0.258208 0.267197 0.299567 0.239204 0.267123 0.300446 0.239569 0.290177 0.258498 0.242464 0.258552 0.242758 0.290086 0.275071 0.229020 0.242486 0.228879 0.242506 0.274856</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">-7.46877353e-02 -2.41702173e+00 -3.30114701e-01</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">-0.1898 -6.1435 -0.8391</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2034</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-202.1667 -170.6023 -164.0939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6237 20.0784 -1.3155</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.2124 8.3520 14.8604 -1.6237 20.0784 -1.3155</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.4170 -57.1646 3.4674 18.5082 -27.7529 -1.3546 -10.6686 -27.5580 8.2862 -49.3571</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13856.2065 -1900.4491 -2019.7115 143.8695 593.5032 100.6782 2.4861 135.9253 14.3720 -2003.9671 -2378.5422 -640.2444 41.5661 37.8329 45.3298</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0746877 -2.4170217 -0.3301147</array>
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                     <property dictRef="cc:force">
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                        y3="2.68778765"
                        z3="-1.05255748"/>
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                        z3="0.04837649"/>
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                        y3="-0.2671821"
                        z3="-0.13683183"/>
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                        z3="-1.23144991"/>
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                        z3="-2.63255742"/>
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                        id="a39"
                        x3="-0.8263388"
                        y3="-1.12096821"
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                        id="a40"
                        x3="0.19633466"
                        y3="-1.49340371"
                        z3="3.05282162"/>
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                        id="a41"
                        x3="-0.25623807"
                        y3="0.20223991"
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                        id="a42"
                        x3="-5.6653759"
                        y3="-1.12685486"
                        z3="-2.21545576"/>
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                        id="a43"
                        x3="-4.51563459"
                        y3="-2.41531305"
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                        id="a44"
                        x3="-5.2945381"
                        y3="-2.43611297"
                        z3="-1.08317941"/>
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                        id="a45"
                        x3="4.29814218"
                        y3="-3.27132353"
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                        id="a46"
                        x3="5.09609617"
                        y3="-2.90815494"
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                        id="a47"
                        x3="5.51689033"
                        y3="-1.96384025"
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2673999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291462</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H20N2O6S)]</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="0.01705"
                        y3="1.64937"
                        z3="0.19127"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.23584"
                        y3="2.68779"
                        z3="-1.05256"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.15327"
                        y3="2.32434"
                        z3="1.67047"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.13366"
                        y3="0.05024"
                        z3="0.04838"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.07053"
                        y3="-0.26718"
                        z3="-0.13683"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.99738"
                        y3="-0.69631"
                        z3="1.8787"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.90832"
                        y3="-0.44083"
                        z3="-2.09073"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.04715"
                        y3="-0.28879"
                        z3="0.65578"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.97141"
                        y3="-0.37321"
                        z3="-0.80399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.51768"
                        y3="0.55886"
                        z3="-0.33895"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4836"
                        y3="0.37066"
                        z3="0.39964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7163"
                        y3="0.57361"
                        z3="0.42038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.68843"
                        y3="0.52084"
                        z3="-0.33466"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.36823"
                        y3="-0.13671"
                        z3="-1.57176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.28407"
                        y3="-0.6196"
                        z3="1.40231"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7728"
                        y3="-0.22295"
                        z3="-0.10918"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.69688"
                        y3="-0.44211"
                        z3="-0.03972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.70102"
                        y3="-0.95945"
                        z3="-1.3158"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.57522"
                        y3="-1.46473"
                        z3="0.93149"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.47876"
                        y3="-0.89401"
                        z3="-2.01802"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.35002"
                        y3="-1.52389"
                        z3="1.62931"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.94669"
                        y3="1.37932"
                        z3="1.68774"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.97085"
                        y3="1.61959"
                        z3="-1.34524"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.1251"
                        y3="-0.1097"
                        z3="-2.44141"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.03062"
                        y3="-0.76325"
                        z3="2.24469"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.85259"
                        y3="-1.78163"
                        z3="-1.85581"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.67737"
                        y3="-2.45843"
                        z3="1.23416"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.38282"
                        y3="-1.44811"
                        z3="-2.95803"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.21574"
                        y3="-2.3015"
                        z3="2.3891"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.87765"
                        y3="0.7260"
                        z3="2.57591"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.21266"
                        y3="2.18687"
                        z3="1.80344"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.96164"
                        y3="1.81181"
                        z3="1.69057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.8875"
                        y3="1.22543"
                        z3="-2.3737"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.27221"
                        y3="2.45979"
                        z3="-1.24573"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.00285"
                        y3="1.9930"
                        z3="-1.23145"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.20091"
                        y3="0.92703"
                        z3="-2.63256"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.71919"
                        y3="-0.64369"
                        z3="-1.96961"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.32684"
                        y3="-0.59954"
                        z3="-3.40726"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.82634"
                        y3="-1.12097"
                        z3="1.64611"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.19634"
                        y3="-1.4934"
                        z3="3.05282"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.25624"
                        y3="0.20224"
                        z3="2.69473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.66538"
                        y3="-1.12685"
                        z3="-2.21546"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.51564"
                        y3="-2.41531"
                        z3="-2.69172"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.29454"
                        y3="-2.43611"
                        z3="-1.08318"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.29814"
                        y3="-3.27132"
                        z3="1.87384"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.0961"
                        y3="-2.90816"
                        z3="0.3161"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.51689"
                        y3="-1.96384"
                        z3="1.7531"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C18H20N2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2673999999997</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/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/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-10530.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=000291462-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">000291462</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000738 0.000147 0.115499 0.025175</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.603325e-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">2747.7867198737</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">740</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="0.017049"
                                 y3="1.649373"
                                 z3="0.191265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.235843"
                                 y3="2.687788"
                                 z3="-1.052557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.153266"
                                 y3="2.324343"
                                 z3="1.670465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.133657"
                                 y3="0.050239"
                                 z3="0.048376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.070531"
                                 y3="-0.267182"
                                 z3="-0.136832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.997377"
                                 y3="-0.69631"
                                 z3="1.878703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.908321"
                                 y3="-0.440829"
                                 z3="-2.090727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.047154"
                                 y3="-0.288787"
                                 z3="0.655779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.971408"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2673999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.216365 4.734011 0.000000 6.298863 6.820049 7.167793 2.936461 11.160778 3.891715 9.855369 2.928225 9.980024 4.347457 7.061639 3.910492 8.030077 3.863575 7.044450 2.578011 8.842275 1.514504 8.882419 2.539534 8.005624 5.116716 8.546060 5.048506 6.457309 0.000000 6.299222 7.172148 6.811773 11.161439 2.936335 9.855007 3.896010 9.980389 2.930638 7.068043 4.347446 8.032544 3.910634 7.057816 3.863157 8.843483 2.578695 8.885183 1.514517 8.014625 2.538907 8.547532 5.118175 6.487683 5.048472 10.041213 0.000000 5.027110 5.252987 6.373796 5.035103 8.989602 5.549330 7.411317 4.637056 7.738219 3.411155 5.434256 3.951229 6.039569 2.161232 5.757183 3.398381 6.818454 2.161793 7.115258 1.095374 6.591604 5.467674 6.377591 2.674986 5.775984 2.725045 8.272936 0.000000 5.027331 6.376356 5.246617 8.984543 5.037676 7.407168 5.548054 7.733367 4.637652 5.437116 3.410923 6.038796 3.950672 5.763634 2.161134 6.813536 3.398565 7.108816 2.161709 6.591053 1.095431 6.378949 5.467209 5.798041 2.676154 8.261396 2.723625 7.103997 0.000000 3.862439 5.168000 3.285849 4.176920 9.402943 2.646187 9.152068 3.069762 8.616246 3.220847 4.887020 2.166926 6.284480 4.497304 4.528569 2.985213 7.171498 4.320189 7.010205 4.887508 5.769453 1.104739 7.097805 5.783456 3.284144 5.461566 8.307777 5.966245 5.928173 0.000000 2.803500 3.795102 2.068256 4.797881 8.854280 4.009120 8.530985 3.934509 8.059995 2.779073 4.351049 2.183828 5.600692 4.183780 4.501594 3.449548 6.725426 4.673772 6.898844 4.915913 5.883717 1.097416 6.091365 5.258404 3.732320 6.009020 8.329185 5.992796 6.332388 1.781310 0.000000 4.254907 5.090276 3.842756 3.243086 10.407016 2.720077 9.901955 2.581017 9.528714 3.414931 5.778757 2.167344 7.070464 4.600568 5.788984 2.723050 8.168649 4.097074 8.253249 4.824315 7.139163 1.103253 7.570495 5.956876 4.782894 5.126734 9.647569 5.893147 7.454339 1.771393 1.792297 0.000000 3.872761 3.303818 5.177757 9.414289 4.166910 9.162278 2.634425 8.627245 3.059786 4.897974 3.223813 6.295579 2.166515 4.539801 4.498156 7.182303 2.980474 7.021496 4.316734 5.780599 4.885875 7.110328 1.104557 3.295896 5.783265 8.319833 5.458116 5.938482 5.964452 7.614792 6.662171 7.985789 0.000000 2.794190 2.058180 3.795458 8.839643 4.805542 8.518801 4.009569 8.046336 3.937847 4.335788 2.773731 5.587379 2.182388 4.483403 4.179857 6.710515 3.450377 6.882987 4.673324 5.866528 4.913414 6.083552 1.097231 3.712006 5.253166 8.314121 6.010276 6.314504 5.990406 6.643197 5.430103 6.921171 1.781722 0.000000 4.246031 3.834717 5.079781 10.400047 3.252985 9.894920 2.735278 9.522116 2.592248 5.773172 3.411598 7.063291 2.167764 5.787912 4.599360 8.162756 2.728289 8.250668 4.100860 7.138961 4.825383 7.562693 1.103360 4.788035 5.954750 9.646573 5.133162 7.456478 5.894470 7.965081 6.919586 8.485518 1.771410 1.792537 0.000000 2.920539 2.365984 4.538052 6.934180 6.489013 7.071694 4.931975 6.311379 5.271809 2.889590 3.339024 4.237382 3.410733 2.172334 4.454831 4.845641 4.562800 4.529642 5.459757 3.297649 5.365562 5.364408 3.131996 1.103460 5.164647 5.786019 6.815534 3.524611 6.300789 6.053599 5.204859 6.066218 2.715482 2.926248 4.189766 0.000000 3.228089 3.489039 4.777091 7.177422 5.669008 6.891407 4.195785 6.345818 4.417371 3.018079 2.688234 4.358498 2.811955 2.184644 3.419000 4.880189 3.554112 4.479445 4.152995 3.208103 4.048037 5.559453 3.253036 1.104800 4.271857 5.687936 5.405972 3.353590 4.897580 5.956101 5.553718 6.429355 2.891100 3.545060 4.275441 1.781936 0.000000 4.257376 4.082618 5.861954 6.788424 7.192535 7.054405 5.400500 6.235877 5.907598 3.489199 4.325678 4.662252 4.448369 2.160503 5.072223 4.784743 5.249326 3.986073 5.899099 2.578265 5.778154 6.061228 4.477861 1.101598 5.665604 4.928154 7.073918 2.269124 6.554318 6.637920 6.202561 6.709260 3.838069 4.559251 5.495600 1.791399 1.778474 0.000000 3.240780 4.787237 3.510525 5.664988 7.174583 4.199047 6.878433 4.414584 6.338453 2.690763 3.019020 2.818857 4.355744 3.408379 2.182807 3.545290 4.874662 4.130704 4.472423 4.025894 3.201855 3.278579 5.556747 4.268743 1.104823 5.376853 5.678844 4.871112 3.346626 2.912681 3.590047 4.293396 5.954581 5.548473 6.426363 4.853504 3.961047 5.104692 0.000000 4.254139 5.859869 4.075331 7.174840 6.795858 5.384102 7.054560 5.889915 6.239484 4.318995 3.488723 4.436861 4.662904 5.067070 2.161222 5.231282 4.787778 5.878712 3.989704 5.764445 2.581794 4.471536 6.060660 5.674902 1.101665 7.047646 4.931374 6.540982 2.274100 3.821334 4.572597 5.483511 6.639396 6.197947 6.708167 6.179164 5.120570 6.542579 1.778600 0.000000 2.904519 4.523525 2.358612 6.447508 6.947382 4.894047 7.070137 5.229849 6.316682 3.304788 2.884938 3.370829 4.236713 4.422028 2.172173 4.517621 4.849692 5.412979 4.535184 5.324604 3.302609 3.104529 5.361374 5.147273 1.103177 6.765322 5.792484 6.260969 3.531681 2.675864 2.925876 4.162816 6.051366 5.197773 6.063128 5.395769 4.839752 6.154846 1.781996 1.791161 0.000000 6.766809 7.122375 7.575916 2.594181 11.949528 4.170579 10.596663 3.054267 10.756458 4.854515 7.758170 4.305379 8.719994 4.456478 7.851141 2.972423 9.636102 2.167055 9.767600 3.201204 8.898676 5.376532 9.104097 5.637400 7.243578 1.103951 10.983863 3.380794 9.202914 5.844799 6.249284 5.176438 8.871865 8.764113 10.206678 6.229421 6.407544 5.495305 6.190960 7.889789 7.425310 0.000000 6.736357 7.162754 7.779670 4.025553 11.099948 4.906712 9.647317 4.001297 9.886239 4.834148 7.301305 4.675090 8.128666 4.043824 7.322726 3.468110 8.852795 2.162480 8.915894 2.630034 8.161076 6.003374 8.610510 4.965410 6.911284 1.101745 9.996283 2.356966 8.434395 6.348132 6.833027 6.113914 8.256062 8.481294 9.702068 5.781049 5.573465 4.621146 5.839776 7.486812 7.349009 1.791328 0.000000 6.821170 7.539258 7.528424 2.857706 11.608817 3.447893 10.444838 2.774199 10.474883 4.877336 7.484648 4.238687 8.545849 4.576227 7.263300 2.857000 9.268785 2.184941 9.147407 3.343739 8.162659 5.267629 9.210537 5.829241 6.498495 1.104814 10.237648 3.601291 8.275207 5.406407 6.261191 5.245489 9.056385 9.013987 10.299532 6.626554 6.337468 5.783798 5.398464 6.938652 6.827737 1.770234 1.787325 0.000000 6.735881 7.783130 7.153173 11.098988 4.026046 9.645589 4.909363 9.885027 4.002894 7.306880 4.833113 8.130095 4.674306 7.335240 4.042100 8.852403 3.468100 8.916562 2.162042 8.168514 2.628402 8.611083 6.003770 6.941353 4.963842 9.993264 1.101733 8.444313 2.354243 8.243998 8.496316 9.700298 6.344471 6.832405 6.119078 7.397377 5.872433 7.511255 5.562032 4.623398 5.786353 10.981476 9.962921 10.072789 0.000000 6.825201 7.537231 7.534531 11.615986 2.851211 10.450464 3.451920 10.481507 2.774184 7.496083 4.879317 8.553775 4.240087 7.282336 4.576992 9.276231 2.857590 9.156948 2.185233 8.178223 3.343900 9.216848 5.270408 6.534227 5.829164 10.245122 1.104730 8.293725 3.600254 9.049557 9.032685 10.305812 5.403647 6.263258 5.254653 6.882303 5.432267 6.971466 6.327575 5.787819 6.631738 11.197815 10.083414 10.495050 1.787513 0.000000 6.763348 7.576199 7.109572 11.945620 2.599422 10.591139 4.179102 10.752159 3.060449 7.760528 4.852746 8.717808 4.304943 7.861166 4.454969 9.633124 2.973603 9.767122 2.166618 8.904846 3.199680 9.100177 5.378010 7.270749 5.637576 10.981049 1.103952 9.212283 3.378775 8.853281 8.773647 10.203034 5.840853 6.252149 5.182315 7.473338 6.214438 7.914530 6.399878 5.497172 6.237595 11.895084 10.982340 11.187246 1.791491 1.770245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H20N2O6S</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="-0.000611"
                                 y3="-0.015187"
                                 z3="1.651599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.213781"
                                 y3="-1.391624"
                                 z3="2.507899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.212182"
                                 y3="1.350017"
                                 z3="2.525419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.103603"
                                 y3="-0.009236"
                                 z3="-0.122483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.106095"
                                 y3="0.0138"
                                 z3="-0.122576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.979842"
                                 y3="1.923807"
                                 z3="-0.568656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.98219"
                                 y3="-1.910394"
                                 z3="-0.605178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.019244"
                                 y3="0.654653"
                                 z3="-0.341076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.021588"
                                 y3="-0.645801"
                                 z3="-0.353184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.496305"
                                 y3="-0.404339"
                                 z3="0.454294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.495807"
                                 y3="0.393081"
                                 z3="0.457026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.707668"
                                 y3="0.329212"
                                 z3="0.543652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.708701"
                                 y3="-0.33918"
                                 z3="0.534588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.308038"
                                 y3="-1.523034"
                                 z3="-0.40538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.304762"
                                 y3="1.52424"
                                 z3="-0.385457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.734158"
                                 y3="-0.094984"
                                 z3="-0.349387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.736414"
                                 y3="0.103593"
                                 z3="-0.348007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.62291"
                                 y3="-1.182936"
                                 z3="-1.247992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.624574"
                                 y3="1.209261"
                                 z3="-1.224819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.39096"
                                 y3="-1.87112"
                                 z3="-1.249215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.38959"
                                 y3="1.892158"
                                 z3="-1.218098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.980265"
                                 y3="1.465293"
                                 z3="1.514968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.979944"
                                 y3="-1.492575"
                                 z3="1.485594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.051383"
                                 y3="-2.371148"
                                 z3="-0.467889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.041246"
                                 y3="2.361889"
                                 z3="-0.442522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.743589"
                                 y3="-1.615071"
                                 z3="-2.170521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.746599"
                                 y3="1.665319"
                                 z3="-2.134123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.264803"
                                 y3="-2.720968"
                                 z3="-1.928692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.26243"
                                 y3="2.753413"
                                 z3="-1.882956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.909584"
                                 y3="2.438534"
                                 z3="0.997036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.269325"
                                 y3="1.474094"
                                 z3="2.350916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.005899"
                                 y3="1.392913"
                                 z3="1.914971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.924296"
                                 y3="-2.455174"
                                 z3="0.946751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.258337"
                                 y3="-1.523363"
                                 z3="2.31158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.99991"
                                 y3="-1.419705"
                                 z3="1.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.251063"
                                 y3="-2.704152"
                                 z3="0.539712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.798211"
                                 y3="-1.816802"
                                 z3="-0.905465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.223974"
                                 y3="-3.259675"
                                 z3="-1.095783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.795904"
                                 y3="1.80931"
                                 z3="-0.905632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.211899"
                                 y3="3.268172"
                                 z3="-1.045178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.277972"
                                 y3="2.66554"
                                 z3="0.56886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.566705"
                                 y3="-2.075278"
                                 z3="-1.596588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.376258"
                                 y3="-2.34735"
                                 z3="-2.907188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.181657"
                                 y3="-0.762755"
                                 z3="-2.720311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.377566"
                                 y3="2.409533"
                                 z3="-2.857846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.192335"
                                 y3="0.826539"
                                 z3="-2.698212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.564162"
                                 y3="2.119292"
                                 z3="-1.547429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2673999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3722690 0.0941661 0.0926580</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= 21321 NPrTT= 108506 LenC2= 17818 LenP2D= 54350.</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= 318 RedAO= T EigKep= 2.62D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 297 299 299 300 300 MxSgAt= 47 MxSgA2= 47.</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">-1653.74055776955</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.65734722878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083210540764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1643.72292321999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.934424008793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.02933604168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.306412821692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.43693397681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.407597935122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.46550272711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028568750307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.75236146247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286858735361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.80318062871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050819166233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.82349714013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020316511426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85046036464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026963224503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85193831072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001477946089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85204106168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102750952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85203957469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001486990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85204530958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005734897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85264003298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000594723399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85199936148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000640671502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85266403630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000664674819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85270629729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042260990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271097736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004680072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271371737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002740013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271401094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271401915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271402246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271402274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271402285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271402296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.85271402291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1654.85271402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.648026139609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.373470014516e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.322804441011e+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=      326356 IEndB=      326356 NGot=   402653184 MDV=   402444911</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402444911 LenY=   402343346</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652392 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= 730000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 8.23D+02 9.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 6.63D+02 6.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.86D+00 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.63D-03 3.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.12D-07 2.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.56D-11 2.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 6.55D-15 6.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.64D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 690 with 144 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 273.61 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">376.124 12.103 242.782 -0.020 0.223 201.914</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">663.661 18.739 631.670 -0.188 1.599 415.485</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">PT11570S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T06:29:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-88.30969 -18.82198 -18.82188 -18.82185 -18.82175 -18.77428 -18.77416 -14.22824 -14.22815 -9.98981 -9.98975 -9.98286 -9.98282 -9.97945 -9.97930 -9.97110 -9.97102 -9.96904 -9.96900 -9.94445 -9.94438 -9.92067 -9.92059 -9.91722 -9.91713 -9.90650 -9.90615 -7.90073 -5.92050 -5.91900 -5.91783 -1.12946 -1.12933 -0.98134 -0.97366 -0.97353 -0.88768 -0.84611 -0.84492 -0.77963 -0.77334 -0.75920 -0.75735 -0.70541 -0.70300 -0.69359 -0.66829 -0.66681 -0.65517 -0.62930 -0.61614 -0.60785 -0.57140 -0.56523 -0.55348 -0.53960 -0.51109 -0.50470 -0.50459 -0.49518 -0.46796 -0.46771 -0.45739 -0.45003 -0.44881 -0.44136 -0.43202 -0.43127 -0.42046 -0.41494 -0.41060 -0.40629 -0.40304 -0.39815 -0.39556 -0.39292 -0.39024 -0.38599 -0.38437 -0.37827 -0.37694 -0.35771 -0.35627 -0.35475 -0.35369 -0.35087 -0.35012 -0.33919 -0.33181 -0.28771 -0.28760 -0.27824 -0.27648 -0.27267 -0.27259 -0.26941 -0.26170 -0.26137 -0.24840 -0.24708 -0.24432 -0.24339 -0.24146</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.15247 -0.15120 -0.09862 -0.09700 -0.08627 -0.08026 -0.07497 -0.04678 -0.02531 -0.01062 0.04626 0.04668 0.04930 0.05889 0.06220 0.07253 0.07511 0.07831 0.08813 0.09508 0.09822 0.09979 0.11551 0.12029 0.12229 0.12444 0.13208 0.13609 0.14021 0.14147 0.14161 0.14540 0.14658 0.15206 0.15417 0.15554 0.16208 0.16964 0.17757 0.17994 0.19263 0.19327 0.20623 0.20702 0.21507 0.21900 0.22387 0.22776 0.22932 0.23194 0.23445 0.24076 0.24092 0.24522 0.24667 0.25142 0.26544 0.26775 0.26838 0.27567 0.29444 0.29558 0.30104 0.30164 0.31486 0.32055 0.32134 0.32895 0.33047 0.33075 0.33989 0.34754 0.35634 0.36164 0.36451 0.37307 0.38508 0.38997 0.39030 0.39826 0.40127 0.41380 0.41930 0.42131 0.42877 0.43055 0.43275 0.44517 0.45157 0.45724 0.45827 0.48567 0.48750 0.49390 0.50032 0.50590 0.51307 0.52473 0.52980 0.53753 0.54294 0.56405 0.57169 0.58394 0.58468 0.58971 0.59113 0.59420 0.59457 0.60211 0.61073 0.61527 0.63655 0.63811 0.65533 0.67854 0.67967 0.69649 0.71490 0.71965 0.72061 0.74547 0.75024 0.75946 0.76268 0.76582 0.78371 0.79797 0.81489 0.81807 0.82013 0.82675 0.83123 0.84744 0.85861 0.86013 0.87736 0.88053 0.89884 0.91171 0.94329 0.97011 0.97957 0.98311 0.98344 0.99311 1.00507 1.00847 1.02781 1.04313 1.06002 1.06378 1.08014 1.08495 1.09178 1.09835 1.11416 1.12722 1.14947 1.15748 1.16656 1.17400 1.17580 1.19156 1.20776 1.21213 1.24621 1.26129 1.27187 1.29109 1.29220 1.31071 1.31532 1.32589 1.33039 1.33257 1.36258 1.36480 1.50684 1.56265 1.60313 1.60593 1.68284 1.68401 5.10879 5.13746 5.19745 7.47668 22.25721 22.26176 22.53187 22.54386 22.57130 22.57925 22.60260 22.60655 22.61400 22.62313 22.62643 22.63520 22.65870 22.67743 22.69247 22.69941 22.79037 22.79382 31.30748 31.30839 41.43766 41.45009 41.45217 41.45390 41.51287 41.51316 191.73656</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">0.809958 -0.525771 -0.525401 -0.177431 -0.177397 -0.176813 -0.177146 -0.003096 -0.002620 -0.335683 -0.336221 0.239651 0.238887 0.595438 0.595306 0.116868 0.116777 0.371407 0.371922 -0.656788 -0.656366 -0.809151 -0.809953 -0.847742 -0.848728 -0.797633 -0.797362 0.258253 0.258235 0.267192 0.299550 0.239207 0.267125 0.300468 0.239564 0.290216 0.258536 0.242467 0.258588 0.242787 0.290107 0.275066 0.228999 0.242488 0.228885 0.242490 0.274863</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O O O O N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.809958 -0.525771 -0.525401 -0.177431 -0.177397 -0.176813 -0.177146 -0.003096 -0.002620 -0.335683 -0.336221 0.239651 0.238887 0.595438 0.595306 0.116868 0.116777 0.371407 0.371922 -0.398534 -0.398131 -0.003202 -0.002795 -0.056523 -0.057245 -0.051081 -0.051124</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.60998376e-03 1.75853668e-02 -2.44024145e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.76123632e+02 1.21033731e+01 2.42781943e+02 -1.99286917e-02 2.23024633e-01 2.01913909e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3772 -3.0240 0.0015 0.0016 0.0018 6.6028 22.1625 30.5507 31.4160</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">22.1145 30.4899 31.3845 44.8329 62.8850 68.5133 75.9638 77.5147 97.3286 115.8560 118.7831 134.6144 140.3598 142.1984 159.3218 164.8579 178.7873 183.8760 196.8299 199.8120 202.5312 223.9078 227.6038 237.7780 241.5897 245.6659 259.5241 301.0042 305.6638 320.2463 324.9915 341.5065 352.5261 369.4028 373.0824 420.8004 437.8145 445.4783 449.8551 522.2594 523.0795 531.3956 533.0393 542.6926 548.2365 570.6254 573.1741 597.7918 604.7803 634.0708 636.5379 699.6809 700.0260 743.8056 748.1616 770.1540 770.7064 791.1515 883.3829 884.5713 906.5888 945.1313 945.3477 947.7263 953.8361 1029.5297 1029.9478 1034.4141 1034.8843 1044.1617 1045.2754 1047.2589 1048.7494 1053.7710 1056.9502 1067.2843 1067.6522 1072.0064 1072.7805 1224.6098 1225.6843 1241.7379 1242.2078 1302.9881 1304.3934 1344.8076 1345.5795 1357.4980 1358.1108 1387.4075 1388.2192 1393.9593 1395.9117 1403.0421 1405.5229 1408.8373 1409.7827 1416.3792 1416.6224 1463.8332 1464.1472 1466.4472 1467.8070 1473.0601 1474.2651 1479.5082 1480.1868 1484.0038 1485.9763 1492.3613 1493.2750 1568.3668 1568.7523 1589.6168 1589.7993 2992.0798 2992.8582 2997.2618 2997.4165 3000.9804 3001.3478 3077.0515 3078.1505 3079.9444 3080.2262 3080.4817 3080.7031 3102.2888 3102.5685 3105.7639 3105.9343 3130.3866 3131.0447 3141.8059 3142.0710</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">6.5279 6.4218 5.2453 4.5174 7.2380 6.1057 3.2891 3.2439 2.7982 1.3410 1.6741 3.1692 1.1090 1.1240 1.6747 5.5394 2.1784 1.7045 3.5874 4.3443 1.9596 6.7800 5.9914 3.6337 4.3930 4.1708 4.8737 3.3272 3.5091 4.5785 4.8273 5.2805 5.5847 3.6652 3.1992 6.4725 6.7580 5.1968 6.5586 3.5964 3.6926 4.4924 4.7058 3.8547 3.4273 4.5608 4.6960 6.7134 6.8688 5.6589 6.0014 6.2848 6.4665 4.9145 4.7232 9.8903 9.6956 17.0199 1.2993 1.2926 13.7048 2.8244 3.2367 3.3891 3.8063 1.6108 1.6288 1.7022 1.7113 1.6113 1.6322 1.5458 1.5512 1.6106 1.5915 3.6061 2.7104 2.1374 2.2639 3.5740 3.3490 2.2787 2.1914 8.2969 7.8031 6.7532 6.4659 5.9221 6.3187 4.3903 4.7737 2.6802 2.5013 1.2278 1.2534 1.2120 1.2405 1.2564 1.2593 1.0747 1.0751 1.0503 1.0513 1.0772 1.0900 1.1149 1.1127 1.1127 1.1124 1.1107 1.1123 7.5496 7.5676 5.6792 5.6603 1.0375 1.0375 1.0375 1.0374 1.0391 1.0390 1.0966 1.0966 1.0970 1.0971 1.0967 1.0969 1.0997 1.0997 1.1002 1.1002 1.0995 1.0995 1.0918 1.0917</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0019 0.0035 0.0030 0.0053 0.0169 0.0169 0.0112 0.0115 0.0156 0.0106 0.0139 0.0338 0.0129 0.0134 0.0250 0.0887 0.0410 0.0340 0.0819 0.1022 0.0474 0.2003 0.1829 0.1210 0.1511 0.1483 0.1934 0.1776 0.1932 0.2767 0.3004 0.3628 0.4089 0.2947 0.2624 0.6753 0.7632 0.6076 0.7820 0.5780 0.5953 0.7474 0.7878 0.6689 0.6069 0.8750 0.9090 1.4135 1.4802 1.3405 1.4327 1.8128 1.8670 1.6019 1.5577 3.4563 3.3931 6.2766 0.5974 0.5959 6.6366 1.4865 1.7043 1.7935 2.0404 1.0059 1.0180 1.0731 1.0798 1.0351 1.0507 0.9989 1.0052 1.0538 1.0476 2.4202 1.8203 1.4472 1.5351 3.1579 2.9643 2.0701 1.9923 8.2994 7.8223 7.1958 6.8976 6.4299 6.8667 4.9791 5.4202 3.0684 2.8717 1.4240 1.4588 1.4174 1.4527 1.4850 1.4890 1.3568 1.3579 1.3307 1.3345 1.3772 1.3958 1.4379 1.4364 1.4437 1.4472 1.4575 1.4613 10.9413 10.9728 8.4552 8.4289 5.4727 5.4755 5.4913 5.4914 5.5134 5.5142 6.1173 6.1215 6.1312 6.1326 6.1317 6.1337 6.2357 6.2369 6.2525 6.2532 6.3481 6.3508 6.3498 6.3503</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.5112 1.3333 1.0382 1.8489 1.0019 2.3289 0.5265 0.5187 0.3284 2.0120 0.8391 0.6311 2.0994 1.8399 0.0461 6.0531 6.4867 0.0509 1.0677 1.5637 0.2194 3.3993 0.8634 0.7050 0.1984 2.3524 2.9348 0.0873 7.6703 16.2319 0.5357 1.4724 3.6501 1.1565 0.5407 22.9419 59.8161 1.0469 85.7891 1.6019 0.4740 0.6112 0.1474 26.2401 10.8036 1.1148 28.9970 0.2225 6.7693 2.9831 0.0360 0.1573 1.0340 1.3788 0.0623 0.9362 67.9707 72.4697 13.1726 7.6631 74.2010 0.1619 0.4749 5.6152 0.3860 9.4777 0.8643 23.3025 0.6535 3.5781 1.9718 0.5406 0.0037 16.0237 16.6272 2.2242 0.4263 1.5111 0.5870 236.5576 2.0133 67.9994 71.0458 9.4309 2.2932 2.8872 0.4580 156.9996 21.2897 164.6967 3.1400 12.5831 2.5463 74.8280 2.8413 5.3217 9.2982 13.3977 13.9600 4.9791 19.6195 20.0121 16.1255 4.7058 55.2016 30.5309 32.3544 7.2795 32.6616 70.0107 16.4843 12.1512 11.9268 9.5612 36.8966 9.9499 7.9085 9.8246 11.1303 15.5025 4.9695 15.0955 4.6061 7.4524 7.7487 16.6350 12.5919 12.2660 1.4532 13.8121 13.5441 8.6882 6.0488 9.1642 7.3661</array>
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                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2673999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N2O6S/c1-9-7-11(3)17(13(5)15(9)19(21)22)27(25,26)18-12(4)8-10(2)16(14(18)6)20(23)24/h7-8H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,22,23,20,21,18,19,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:47SO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s16;s17;s14s18;s15s19;s12;s13;s14;s15;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
