<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208883</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.43137"
                        y3="0.07882"
                        z3="-0.80164"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.0071"
                        y3="1.28368"
                        z3="1.54352"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.70215"
                        y3="0.62863"
                        z3="0.46573"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.53538"
                        y3="-0.36074"
                        z3="-1.5426"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.55513"
                        y3="-0.3422"
                        z3="0.3123"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.11237"
                        y3="-1.22713"
                        z3="-2.02053"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.95772"
                        y3="-0.97946"
                        z3="4.2415"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.13247"
                        y3="0.88943"
                        z3="1.5808"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.36778"
                        y3="-1.42975"
                        z3="-2.0746"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.95657"
                        y3="-0.05551"
                        z3="2.46641"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4235"
                        y3="1.27645"
                        z3="0.21556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.80988"
                        y3="1.53617"
                        z3="1.56004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.55051"
                        y3="-0.7085"
                        z3="-0.18074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.43863"
                        y3="-1.92637"
                        z3="0.74529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.03699"
                        y3="0.33063"
                        z3="0.0819"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.20081"
                        y3="-0.17288"
                        z3="-0.54204"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.01366"
                        y3="-1.54227"
                        z3="2.16463"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.24011"
                        y3="-0.18657"
                        z3="-0.30713"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.33538"
                        y3="0.16025"
                        z3="0.59289"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.39165"
                        y3="-0.99136"
                        z3="-1.51886"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.08141"
                        y3="-0.7770"
                        z3="2.88487"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.64921"
                        y3="0.02951"
                        z3="1.23789"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.99021"
                        y3="-1.93663"
                        z3="-3.29414"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.86935"
                        y3="-0.56123"
                        z3="0.57002"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.32062"
                        y3="-1.00068"
                        z3="-4.4378"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.64305"
                        y3="2.18491"
                        z3="-0.38351"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.24957"
                        y3="0.87447"
                        z3="2.33517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.99631"
                        y3="2.57209"
                        z3="1.90492"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.17129"
                        y3="0.08346"
                        z3="0.31354"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.09339"
                        y3="-0.9806"
                        z3="-1.11302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.71505"
                        y3="-2.65997"
                        z3="0.33053"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.41873"
                        y3="-2.44894"
                        z3="0.76883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.72443"
                        y3="-2.44456"
                        z3="2.74859"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08942"
                        y3="-0.90956"
                        z3="2.1340"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.66952"
                        y3="1.12996"
                        z3="1.31655"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.41316"
                        y3="-0.41906"
                        z3="2.21751"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.65139"
                        y3="-2.82045"
                        z3="-3.26078"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.0746"
                        y3="-2.2329"
                        z3="-3.26561"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.77408"
                        y3="-0.38917"
                        z3="1.16398"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.0277"
                        y3="-0.13097"
                        z3="-0.43013"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.75807"
                        y3="-1.64579"
                        z3="0.42008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.38766"
                        y3="-0.73188"
                        z3="-4.43518"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.75099"
                        y3="-0.06455"
                        z3="-4.36592"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.09619"
                        y3="-1.45681"
                        z3="-5.40836"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.63121"
                        y3="-0.47439"
                        z3="4.77169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2856999999998</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/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/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-19410.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=000208883.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208883</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 16 16 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="45">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 13 13 14 14 14 15 17 17 17 18 18 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 15 12 15 11 16 16 19 22 20 23 21 45 19 20 21 12 26 27 28 14 16 29 30 17 31 32 18 21 33 34 19 20 24 35 36 25 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8583 1.7321 1.8345 1.7451 1.4551 1.3808 1.2162 1.3487 1.4805 1.3942 1.463 1.3772 0.9949 1.2445 1.2058 1.2089 1.5005 1.1101 1.11 1.1076 1.534 1.4964 1.1211 1.1126 1.5306 1.1108 1.111 1.3661 1.4982 1.113 1.1205 1.4594 1.4625 1.5112 1.1034 1.103 1.5143 1.1043 1.1056 1.0959 1.1002 1.1005 1.1004 1.0982 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">11 12 11 19 20 21 1 1 1 3 3 12 2 2 2 11 11 27 14 14 14 16 16 29 13 13 13 17 17 31 1 1 2 3 3 4 14 14 14 21 21 33 15 15 19 5 5 8 6 6 9 7 7 10 5 5 5 24 24 35 6 6 6 25 25 37 22 22 22 39 39 40 23 23 23 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">15 15 16 22 23 45 3 12 26 12 26 26 11 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 2 18 18 4 13 13 21 33 34 33 34 34 19 20 20 8 18 18 9 18 18 10 17 17 24 35 36 35 36 36 25 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">94.5706 95.7201 116.7626 116.4066 118.1552 112.9248 106.0415 112.5616 109.7307 106.4011 106.459 115.0084 111.9088 108.4563 107.3516 111.1335 111.8414 105.8692 111.3549 109.5766 110.3193 110.6733 108.9854 105.7835 112.3837 110.2698 108.7766 109.3381 110.0807 105.7799 119.4788 123.1126 117.4085 119.5043 110.9336 129.5572 112.0932 110.8085 110.2051 110.3082 108.2155 104.9373 113.2878 122.3785 124.3297 122.065 117.5096 120.4248 121.0308 107.2239 131.745 119.5844 109.5401 130.8718 102.8395 107.9723 107.1575 113.9847 113.9739 110.2551 109.8475 108.171 100.8307 112.759 113.281 111.1854 111.4487 111.4119 111.3342 108.2083 108.1837 106.0272 111.1471 111.362 111.5323 107.1334 107.6043 107.855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">15 15 15 11 11 15 15 15 12 12 16 16 16 11 11 22 22 19 19 19 23 23 20 20 20 45 45 1 1 1 3 3 3 26 26 26 16 16 16 29 29 29 30 30 30 14 14 29 29 30 30 13 13 13 31 31 31 32 32 32 1 1 2 2 14 14 33 33 34 34 15 15 20 20 15 15 19 19 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">11 11 11 15 15 12 12 12 15 15 11 11 11 16 16 19 19 22 22 22 20 20 23 23 23 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 12 26 2 18 11 27 28 1 18 1 12 26 4 13 8 18 24 35 36 9 18 25 37 38 10 17 2 27 28 2 27 28 2 27 28 17 31 32 17 31 32 17 31 32 3 4 3 4 3 4 21 33 34 21 33 34 21 33 34 19 20 19 20 7 10 7 10 7 10 5 8 5 8 6 9 6 9 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-136.9406 -20.9892 108.4569 8.2633 -171.8516 -18.5608 104.389 -141.6388 4.0104 -175.8812 -34.7331 -154.7851 82.0898 3.9613 -176.7709 -0.52 179.761 -174.2974 -53.4844 65.2704 -4.4664 175.6949 -76.5295 46.93 163.6768 -0.7767 178.5964 26.6767 -94.7419 147.1745 142.4121 20.9935 -97.0901 -99.9938 138.5876 20.504 72.774 -49.4929 -165.0713 -50.0027 -172.2695 72.152 -166.0768 71.6564 -43.9221 -80.9925 98.181 41.1523 -139.6742 157.082 -23.7445 68.7499 -167.5412 -51.839 -168.4572 -44.7483 70.9539 -52.6624 71.0465 -173.2513 179.9177 0.6208 -0.195 -179.4919 152.6658 -28.0552 28.6771 -152.0439 -85.5988 93.6802 177.9352 -1.7886 -2.7838 177.4923 -7.2767 172.9086 173.5054 -6.3094 -178.3741 60.6503 -57.4838 65.0244 -55.9512 -174.0853 -62.7489 176.2756 58.1415 68.3264 -51.0448 -171.5922 -52.4021 -171.7733 67.6792 -179.7857 60.8432 -59.7043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 19701 NPrTT= 98486 LenC2= 15580 LenP2D= 45814.</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= 306 RedAO= T EigKep= 7.63D-04 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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 23 out of a maximum of 229</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="129">0.00074 0.00147 0.00353 0.00438 0.00482 0.00574 0.00619 0.00624 0.00843 0.00927 0.01015 0.01184 0.01319 0.01745 0.01848 0.01979 0.02314 0.02346 0.02832 0.03117 0.03574 0.03807 0.04035 0.04541 0.04583 0.04802 0.04851 0.05012 0.05080 0.05305 0.05446 0.05504 0.05545 0.05624 0.05673 0.05699 0.05760 0.05841 0.05848 0.05936 0.06215 0.06299 0.08667 0.09117 0.09304 0.09669 0.10803 0.11099 0.11118 0.11727 0.12464 0.12816 0.13321 0.13458 0.13801 0.14936 0.15926 0.15996 0.15999 0.16008 0.16015 0.16031 0.16110 0.18119 0.20930 0.21288 0.22002 0.22060 0.22232 0.22959 0.23346 0.23878 0.24584 0.24630 0.24779 0.24955 0.25018 0.25062 0.25105 0.25179 0.25504 0.25885 0.27298 0.27714 0.29115 0.29867 0.30132 0.30796 0.30934 0.31362 0.31510 0.31632 0.32273 0.32343 0.32462 0.32525 0.32567 0.32640 0.32727 0.32871 0.32963 0.33061 0.33217 0.33257 0.33336 0.33491 0.33626 0.33637 0.33683 0.33894 0.34173 0.34234 0.34757 0.36343 0.36611 0.37422 0.38648 0.45825 0.46686 0.48258 0.48617 0.49805 0.54727 0.71288 0.83221 0.92123 0.97664 1.00993 1.01108</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49877896D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00066623 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">3.65394 3.43191 3.58609 3.46483 2.76468 2.69837 2.35524 2.61804 2.82531 2.65200 2.82738 2.64716 1.88205 2.38976 2.36607 2.36551 2.86505 2.08256 2.08059 2.08256 2.94827 2.85620 2.08267 2.08424 2.91348 2.08969 2.08824 2.62292 2.86699 2.09242 2.08890 2.80534 2.82039 2.88111 2.08837 2.08867 2.89472 2.08664 2.08164 2.08890 2.08419 2.08508 2.08334 2.08520 2.09011 1.65150 1.65152 2.04186 2.02467 2.02990 1.90819 1.89919 1.87220 1.86763 1.88224 1.93295 2.00653 1.89503 1.90463 1.85378 1.93021 1.94915 1.92875 1.96118 1.90271 1.89770 1.92604 1.87197 1.90317 2.00362 1.90842 1.86515 1.90424 1.90446 1.87351 2.00793 2.15204 2.12281 2.12677 1.92648 2.22952 1.97273 1.92299 1.95805 1.87348 1.88280 1.84759 2.07704 2.14755 2.05585 2.14346 1.96572 2.17280 2.14377 1.94138 2.19787 2.12677 1.93661 2.21976 1.85738 1.88741 1.89174 1.96588 1.96980 1.88863 1.94144 1.88671 1.80258 1.94364 1.95985 1.92363 1.91582 1.93154 1.93613 1.89542 1.89231 1.89165 1.93304 1.93783 1.91216 1.90048 1.88747 1.89168 -2.65713 -0.62523 1.53670 0.18536 -2.92598 -0.64560 1.45957 -2.74412 0.20094 -2.97035 -1.42323 2.83450 0.62504 0.01747 3.13035 -0.09323 3.09891 -3.11939 -1.00316 1.04054 -0.08524 3.03774 -1.40893 0.73012 2.76845 0.00316 -3.12878 0.84136 -1.24791 2.87958 2.88441 0.79514 -1.36055 -1.23307 2.96085 0.80515 1.16841 -0.97797 -3.00057 -0.97241 -3.11880 1.14180 -3.04533 1.09147 -0.93112 -1.49809 1.61266 0.62952 -2.54292 2.70058 -0.47186 1.14968 -3.03762 -0.98395 -2.98488 -0.88899 1.16467 -0.94287 1.15302 -3.07650 -3.10452 0.11838 0.06926 -2.99101 -3.07853 0.07335 1.08065 -2.05066 -0.90333 2.24854 2.78601 -0.30404 -0.43262 2.76052 -0.63722 2.48506 2.58476 -0.57614 3.12930 1.03742 -1.06297 1.06403 -1.02785 -3.12824 -1.08111 3.11020 1.00981 1.14598 -0.96770 -3.05656 -0.95989 -3.07357 1.12076 -3.12672 1.04278 -1.04607</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="219">0.00031 0.00005 -0.00020 -0.00007 -0.00020 0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00003 -0.00004 0.00000 -0.00008 -0.00010 -0.00006 0.00015 0.00008 -0.00002 0.00008 0.00012 -0.00005 -0.00006 0.00001 -0.00009 0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00008 -0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00000 0.00006 0.00007 -0.00005 0.00002 -0.00004 -0.00001 0.00000 -0.00007 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00003 0.00013 -0.00005 0.00000 -0.00007 0.00002 -0.00014 0.00037 0.00044 0.00030 -0.00029 -0.00020 0.00005 0.00004 0.00015 0.00016 0.00016 -0.00009 0.00002 -0.00008 -0.00007 -0.00007 0.00000 -0.00001 -0.00004 -0.00020 -0.00004 -0.00010 -0.00026 -0.00011 0.00011 -0.00005 0.00010 -0.00018 -0.00014 -0.00011 -0.00018 -0.00015 -0.00011 -0.00017 -0.00014 -0.00010 0.00030 0.00039 0.00028 0.00037 0.00031 0.00040 -0.00005 -0.00009 -0.00011 -0.00009 -0.00013 -0.00015 -0.00010 -0.00013 -0.00015 0.00000 0.00006 0.00017 0.00023 0.00012 0.00011 0.00016 0.00015 0.00019 0.00018 -0.00010 -0.00011 -0.00016 -0.00017 0.00020 0.00030 0.00026 0.00037 0.00010 0.00009 0.00011 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 0.00003 0.00003 0.00004 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="219">3.65425 3.43196 3.58588 3.46476 2.76449 2.69841 2.35527 2.61807 2.82526 2.65197 2.82739 2.64720 1.88205 2.38977 2.36611 2.36550 2.86507 2.08257 2.08061 2.08258 2.94830 2.85614 2.08267 2.08424 2.91350 2.08968 2.08824 2.62290 2.86700 2.09243 2.08890 2.80534 2.82034 2.88111 2.08837 2.08867 2.89471 2.08664 2.08164 2.08889 2.08420 2.08509 2.08334 2.08521 2.09011 1.65148 1.65158 2.04188 2.02464 2.02986 1.90819 1.89911 1.87211 1.86758 1.88239 1.93303 2.00651 1.89511 1.90474 1.85373 1.93015 1.94916 1.92866 1.96123 1.90267 1.89767 1.92604 1.87196 1.90320 2.00370 1.90837 1.86513 1.90420 1.90449 1.87352 2.00793 2.15200 2.12285 2.12671 1.92648 2.22958 1.97280 1.92294 1.95807 1.87344 1.88279 1.84759 2.07698 2.14757 2.05589 2.14347 1.96571 2.17280 2.14380 1.94138 2.19784 2.12675 1.93661 2.21978 1.85737 1.88743 1.89174 1.96588 1.96980 1.88862 1.94142 1.88669 1.80257 1.94366 1.95986 1.92364 1.91581 1.93155 1.93613 1.89542 1.89232 1.89163 1.93307 1.93784 1.91216 1.90046 1.88746 1.89168 -2.65714 -0.62515 1.53667 0.18533 -2.92585 -0.64565 1.45957 -2.74419 0.20096 -2.97049 -1.42286 2.83494 0.62534 0.01719 3.13015 -0.09318 3.09895 -3.11923 -1.00299 1.04070 -0.08533 3.03775 -1.40901 0.73005 2.76838 0.00316 -3.12880 0.84132 -1.24810 2.87954 2.88431 0.79488 -1.36066 -1.23296 2.96080 0.80525 1.16823 -0.97812 -3.00067 -0.97259 -3.11894 1.14169 -3.04551 1.09133 -0.93123 -1.49779 1.61305 0.62980 -2.54255 2.70089 -0.47146 1.14963 -3.03770 -0.98406 -2.98497 -0.88912 1.16452 -0.94296 1.15289 -3.07666 -3.10452 0.11844 0.06943 -2.99079 -3.07841 0.07345 1.08081 -2.05050 -0.90314 2.24872 2.78591 -0.30415 -0.43278 2.76035 -0.63702 2.48537 2.58503 -0.57578 3.12940 1.03752 -1.06286 1.06410 -1.02778 -3.12816 -1.08101 3.11029 1.00991 1.14601 -0.96767 -3.05652 -0.95984 -3.07352 1.12081 -3.12671 1.04280 -1.04606</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000050 0.000008 0.002888 0.000666</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">-3.453866e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 13 13 14 14 14 15 17 17 17 18 18 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">11 15 12 15 11 16 16 19 22 20 23 21 45 19 20 21 12 26 27 28 14 16 29 30 17 31 32 18 21 33 34 19 20 24 35 36 25 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.9336 1.8161 1.8977 1.8335 1.463 1.4279 1.2463 1.3854 1.4951 1.4034 1.4962 1.4008 0.9959 1.2646 1.2521 1.2518 1.5161 1.102 1.101 1.102 1.5602 1.5114 1.1021 1.1029 1.5417 1.1058 1.105 1.388 1.5171 1.1073 1.1054 1.4845 1.4925 1.5246 1.1051 1.1053 1.5318 1.1042 1.1016 1.1054 1.1029 1.1034 1.1025 1.1034 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">11 12 11 19 20 21 1 1 1 3 3 12 2 2 2 11 11 27 14 14 14 16 16 29 13 13 13 17 17 31 1 1 2 3 3 4 14 14 14 21 21 33 15 15 19 5 5 8 6 6 9 7 7 10 5 5 5 24 24 35 6 6 6 25 25 37 22 22 22 39 39 40 23 23 23 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">15 15 16 22 23 45 3 12 26 12 26 26 11 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 2 18 18 4 13 13 21 33 34 33 34 34 19 20 20 8 18 18 9 18 18 10 17 17 24 35 36 35 36 36 25 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">94.6239 94.6252 116.9902 116.0048 116.305 109.3313 108.8158 107.2692 107.0075 107.8442 110.7499 114.9655 108.5771 109.127 106.2139 110.5931 111.6779 110.5094 112.3673 109.0171 108.7301 110.3538 107.2558 109.0437 114.7989 109.3446 106.8652 109.105 109.1173 107.3444 115.0458 123.3026 121.6283 121.8548 110.3794 127.742 113.0289 110.1791 112.1882 107.3423 107.8765 105.8592 119.0058 123.0458 117.7914 122.811 112.6276 124.4925 122.8289 111.2329 125.9286 121.8549 110.9598 127.1827 106.4203 108.1406 108.3888 112.6364 112.8612 108.2108 111.2362 108.1003 103.2803 111.3622 112.291 110.216 109.7683 110.669 110.9318 108.5993 108.4214 108.3833 110.7552 111.0297 109.5586 108.8892 108.144 108.3855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 15 15 11 11 15 15 15 12 12 16 16 16 11 11 22 22 19 19 19 23 23 20 20 20 45 45 1 1 1 3 3 3 26 26 26 16 16 16 29 29 29 30 30 30 14 14 29 29 30 30 13 13 13 31 31 31 32 32 32 1 1 2 2 14 14 33 33 34 34 15 15 20 20 15 15 19 19 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">11 11 11 15 15 12 12 12 15 15 11 11 11 16 16 19 19 22 22 22 20 20 23 23 23 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 12 26 2 18 11 27 28 1 18 1 12 26 4 13 8 18 24 35 36 9 18 25 37 38 10 17 2 27 28 2 27 28 2 27 28 17 31 32 17 31 32 17 31 32 3 4 3 4 3 4 21 33 34 21 33 34 21 33 34 19 20 19 20 7 10 7 10 7 10 5 8 5 8 6 9 6 9 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-152.2425 -35.8231 88.0462 10.6204 -167.6461 -36.9901 83.6274 -157.2263 11.5129 -170.1887 -81.545 162.4048 35.8122 1.0012 179.3558 -5.3416 177.5547 -178.7276 -57.4766 59.6188 -4.884 174.0496 -80.7257 41.8329 158.6206 0.1811 -179.2662 48.2063 -71.4999 164.9877 165.2646 45.5584 -77.954 -70.6497 169.6441 46.1317 66.9451 -56.0338 -171.9198 -55.7151 -178.6939 65.4201 -174.4846 62.5365 -53.3495 -85.8342 92.3984 36.069 -145.6984 154.7317 -27.0357 65.8718 -174.0426 -56.3764 -171.0208 -50.9353 66.7309 -54.0222 66.0633 -176.2705 -177.876 6.783 3.9685 -171.3725 -176.3869 4.2024 61.9168 -117.4939 -51.7572 128.8321 159.6265 -17.42 -24.7875 158.166 -36.5098 142.3836 148.096 -33.0106 179.2956 59.4398 -60.9036 60.9642 -58.8916 -179.235 -61.943 178.2013 57.8579 65.6597 -55.4454 -175.128 -54.9975 -176.1026 64.2148 -179.1478 59.7471</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.431373"
                                 y3="0.078818"
                                 z3="-0.801638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.007105"
                                 y3="1.283681"
                                 z3="1.543517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.702146"
                                 y3="0.628626"
                                 z3="0.465732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.53538"
                                 y3="-0.360737"
                                 z3="-1.542596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.555126"
                                 y3="-0.342197"
                                 z3="0.312297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.112368"
                                 y3="-1.227134"
                                 z3="-2.020526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.957724"
                                 y3="-0.97946"
                                 z3="4.241504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.132468"
                                 y3="0.88943"
                                 z3="1.5808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.367784"
                                 y3="-1.429754"
                                 z3="-2.074599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.956569"
                                 y3="-0.055509"
                                 z3="2.466412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.423497"
                                 y3="1.276453"
                                 z3="0.215557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.809882"
                                 y3="1.536173"
                                 z3="1.560039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.550512"
                                 y3="-0.708503"
                                 z3="-0.180738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.438628"
                                 y3="-1.926365"
                                 z3="0.745287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.036991"
                                 y3="0.33063"
                                 z3="0.081897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.200806"
                                 y3="-0.17288"
                                 z3="-0.542043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.013659"
                                 y3="-1.542265"
                                 z3="2.164626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.240111"
                                 y3="-0.186567"
                                 z3="-0.307129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.335381"
                                 y3="0.160253"
                                 z3="0.592885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.391646"
                                 y3="-0.99136"
                                 z3="-1.518864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.081415"
                                 y3="-0.777003"
                                 z3="2.884871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.64921"
                                 y3="0.029511"
                                 z3="1.237886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.990214"
                                 y3="-1.936626"
                                 z3="-3.294136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.869353"
                                 y3="-0.561233"
                                 z3="0.570024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.320621"
                                 y3="-1.000683"
                                 z3="-4.437802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.64305"
                                 y3="2.18491"
                                 z3="-0.38351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.249567"
                                 y3="0.874471"
                                 z3="2.335167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.99631"
                                 y3="2.572085"
                                 z3="1.904918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.171292"
                                 y3="0.083463"
                                 z3="0.313537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.093393"
                                 y3="-0.980601"
                                 z3="-1.113021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.715053"
                                 y3="-2.659971"
                                 z3="0.330525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.41873"
                                 y3="-2.448938"
                                 z3="0.768825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.724426"
                                 y3="-2.444562"
                                 z3="2.748586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.08942"
                                 y3="-0.909555"
                                 z3="2.133996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.669518"
                                 y3="1.129962"
                                 z3="1.316553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.413158"
                                 y3="-0.41906"
                                 z3="2.217511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.651389"
                                 y3="-2.82045"
                                 z3="-3.260779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.074595"
                                 y3="-2.232898"
                                 z3="-3.265613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.774083"
                                 y3="-0.389173"
                                 z3="1.163977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.027703"
                                 y3="-0.130967"
                                 z3="-0.430132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.758066"
                                 y3="-1.645788"
                                 z3="0.420078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.387664"
                                 y3="-0.731881"
                                 z3="-4.435184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.750994"
                                 y3="-0.064553"
                                 z3="-4.365924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.096188"
                                 y3="-1.456805"
                                 z3="-5.408364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.631212"
                                 y3="-0.474385"
                                 z3="4.771694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.003442 0.000000 2.657993 3.917813 0.000000 2.273560 4.977691 2.245001 0.000000 5.126722 4.092412 7.323526 7.329137 0.000000 2.361003 4.360926 4.916893 3.779567 4.251795 0.000000 6.858651 6.926769 4.682951 6.301300 10.312085 8.724699 0.000000 4.362805 2.161942 5.945933 6.591132 2.269352 4.640064 8.719134 0.000000 4.281333 5.101598 6.894509 6.022721 2.879207 2.265145 10.459924 4.335427 0.000000 6.420746 7.151078 3.880983 5.279190 10.733971 8.454300 2.236589 9.180839 10.461973 0.000000 1.858312 2.769721 1.455064 2.647221 6.194620 4.206974 5.812758 4.771844 5.960264 5.233470 0.000000 2.800834 1.834521 2.366815 4.025165 5.819660 4.914403 5.542856 3.995101 6.281736 5.462907 1.500536 0.000000 4.239422 6.150525 2.371138 2.456900 9.126330 5.976789 4.449209 8.042673 8.173514 3.067703 3.724959 4.696934 0.000000 4.740446 6.371623 3.101854 3.362730 9.142466 6.241170 3.659183 8.120855 8.314953 2.960831 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7.211894 1.514308 7.487314 0.000000 2.465485 3.398377 2.065167 2.935992 6.729621 4.681260 6.510841 5.323754 6.405781 5.634534 1.110126 2.211880 4.106859 5.098237 3.292048 2.830355 5.099472 4.550679 5.462358 5.258944 5.592638 7.775071 5.691475 8.995084 5.947153 0.000000 3.337971 2.426259 2.380171 4.268032 6.266318 5.382150 4.563070 4.446518 6.787888 4.799787 2.164391 1.109953 4.442052 4.532385 3.255969 3.630787 3.675582 4.503930 4.956551 5.620793 4.208634 7.036413 6.678917 8.431716 7.482993 3.043564 0.000000 3.723034 2.409205 2.959420 4.780746 6.468997 5.855741 5.810844 4.470256 7.134184 5.641249 2.171426 1.107615 5.267311 5.781898 3.532965 4.287453 5.108788 4.793510 5.128539 5.991550 5.372595 7.146506 7.162745 8.571364 7.639564 2.409373 1.769505 0.000000 4.869340 6.412953 2.533189 3.254316 9.735728 6.830073 4.074842 8.438481 8.994934 2.295832 3.934310 4.762985 1.121109 2.182341 6.217518 2.163456 2.722065 7.442247 8.511605 7.855633 2.712976 10.860046 7.420257 12.060620 8.117606 4.165387 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11.371057 6.274986 2.649533 10.849688 6.339381 7.163174 8.138743 8.652302 4.832936 6.833742 9.229905 4.166531 5.193799 2.927843 10.458125 6.587953 2.169393 6.720622 1.100383 6.416415 7.851590 7.909764 8.963981 8.189313 7.979516 9.537808 9.586317 8.554773 6.878917 7.315041 2.506681 3.111859 7.776989 6.158856 6.596151 0.000000 3.758016 6.066698 5.979095 4.342713 6.036080 2.642551 10.368912 6.476498 3.736514 9.574565 5.245634 6.333695 6.785014 7.518178 4.474492 5.500048 8.217885 4.325063 5.596372 3.414156 9.332663 7.443390 2.170395 7.876839 1.098172 5.162475 7.056106 7.023417 7.549353 6.751102 6.981290 8.373556 8.735564 7.596826 7.609815 8.074841 3.102745 2.567879 8.944773 7.408910 7.841622 1.768845 0.000000 5.090531 7.473075 7.299409 5.416070 6.777357 3.395653 11.401652 7.648508 4.034212 10.663822 6.741513 7.819825 7.731316 8.289879 5.774201 6.617681 9.136083 5.380024 6.606349 4.125901 10.363525 8.192178 2.170580 8.358984 1.095631 6.783411 8.420195 8.607822 8.625189 7.549017 7.584886 9.032505 9.526270 8.643263 8.534121 8.824234 2.603824 2.562115 9.430259 7.856431 8.127934 1.772147 1.773191 0.000000 7.642407 7.588094 5.323286 7.033303 11.120485 9.600873 0.994881 9.425703 11.347528 2.365510 6.444275 6.132071 5.074377 4.443248 8.191897 5.850947 3.248638 9.372033 9.912870 10.208067 1.988456 11.831721 10.537507 13.188089 11.550748 7.039419 5.191810 6.243533 4.516402 5.930883 5.307771 4.468441 3.407403 3.688839 11.925537 11.336005 11.093283 9.928075 13.882536 13.690327 13.183435 12.212096 11.153321 12.241595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3123659 0.0969747 0.0811464</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.78851 -18.78473 -18.77630 -18.75661 -18.74424 -10.04704 -10.04629 -10.02228 -10.01796 -9.99599 -9.96303 -9.95110 -9.94770 -9.92671 -9.92588 -9.92407 -9.92248 -9.92228 -9.88367 -9.88082 -7.71365 -7.71258 -5.73656 -5.73523 -5.73081 -5.72971 -5.72320 -5.72258 -1.06122 -1.04478 -1.02673 -1.01454 -0.97233 -0.95610 -0.94480 -0.93437 -0.82708 -0.76780 -0.75031 -0.71830 -0.70842 -0.69697 -0.69075 -0.66740 -0.61666 -0.60223 -0.58809 -0.57237 -0.54553 -0.54071 -0.52072 -0.51463 -0.49638 -0.48641 -0.47673 -0.45928 -0.45320 -0.44157 -0.44075 -0.43837 -0.42990 -0.42287 -0.41943 -0.41694 -0.40439 -0.40270 -0.40128 -0.39344 -0.38392 -0.37496 -0.36925 -0.36190 -0.35964 -0.35414 -0.35096 -0.34618 -0.34438 -0.33721 -0.33677 -0.32886 -0.32411 -0.32228 -0.31484 -0.31046 -0.30962 -0.30383 -0.29714 -0.28995 -0.28736 -0.27128 -0.25806 -0.25016 -0.24465 -0.23076 -0.21502 -0.21418 -0.20780 -0.20394</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.07576 -0.06338 -0.05080 -0.03204 -0.00077 0.03109 0.03322 0.04992 0.05997 0.06301 0.07573 0.07987 0.08654 0.08953 0.09399 0.09760 0.10234 0.10684 0.11030 0.11704 0.12124 0.12312 0.13738 0.14013 0.14703 0.15412 0.15881 0.16483 0.16603 0.16765 0.17545 0.17570 0.18240 0.18931 0.19282 0.19539 0.20018 0.20677 0.21048 0.21726 0.22027 0.22145 0.22600 0.23098 0.23161 0.24226 0.24859 0.25276 0.26013 0.26248 0.26752 0.27256 0.27496 0.27799 0.28133 0.28243 0.28783 0.29435 0.29902 0.31037 0.31183 0.31310 0.31967 0.32256 0.32887 0.33760 0.35307 0.36174 0.36429 0.36972 0.38819 0.39125 0.39485 0.39954 0.40224 0.40376 0.42019 0.42473 0.42796 0.43840 0.44009 0.45286 0.45777 0.46958 0.48245 0.48852 0.49711 0.50960 0.51759 0.52233 0.53825 0.54081 0.55460 0.56073 0.57689 0.59316 0.59760 0.61300 0.61766 0.63771 0.64143 0.65695 0.68461 0.70418 0.71707 0.72761 0.74177 0.74687 0.75402 0.76358 0.77461 0.78568 0.79660 0.80004 0.81188 0.82152 0.83523 0.84102 0.84365 0.85377 0.85976 0.87230 0.87997 0.88754 0.89133 0.90731 0.91390 0.92088 0.94605 0.95277 0.96053 0.96706 0.98558 0.99282 1.01189 1.02140 1.02892 1.05379 1.06822 1.06894 1.07330 1.07823 1.09128 1.10043 1.10493 1.10599 1.11398 1.11905 1.12614 1.14422 1.15821 1.17168 1.17783 1.21264 1.24275 1.25148 1.29116 1.29874 1.30720 1.34670 1.36141 1.39763 1.54422 1.64968 1.66761 1.68674 1.71916 1.75906 1.78398 1.79871 5.11547 5.15146 5.17057 5.26118 5.31971 5.41988 7.41882 7.57447 22.32810 22.35729 22.39492 22.48381 22.49646 22.50324 22.55779 22.58749 22.60924 22.62784 22.63221 22.63753 22.63999 22.65643 22.75913 41.44375 41.49474 41.52194 41.52966 41.53688 41.54689 41.57150 41.58776 191.67564 191.86006</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5298 -0.4359 -1.3690</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.1714 113.6631 -61.5734 -16.1772 17.6134 57.9367 -44.8490 35.5546 -32.6037 -14.5876</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11175.1084 -1173.3596 -3373.1960 91.7410 1171.3997 -228.0138 -271.6438 616.4829 -175.4626 -2144.9161 -2270.5335 -822.2953 -214.1406 344.8408 -123.5517</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>
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                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.974809"
                                 y3="1.995568"
                                 z3="1.513099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.864353"
                                 y3="0.893019"
                                 z3="0.697421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.427398"
                                 y3="1.207679"
                                 z3="-1.550864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.693872"
                                 y3="-0.092359"
                                 z3="0.327159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.492141"
                                 y3="-1.758365"
                                 z3="-1.245313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.724944"
                                 y3="-2.325835"
                                 z3="3.32304">
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                           <atom elementType="O"
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                                 x3="3.634529"
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                           </atom>
                           <atom elementType="O"
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                                 x3="3.441589"
                                 y3="-0.800874"
                                 z3="-2.096899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.65198"
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                           <atom elementType="C"
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                                 x3="-1.518405"
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                                 y3="0.62942"
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                           </atom>
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                                 x3="-3.768258"
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                                 x3="-4.21321"
                                 y3="-1.972157"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="2.362488"
                                 y3="0.165274"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="3.591482"
                                 y3="0.731578"
                                 z3="0.485966">
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                           <atom elementType="C"
                                 id="a20"
                                 x3="2.526554"
                                 y3="-0.809972"
                                 z3="-1.242318">
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.635501"
                                 y3="-1.741121"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="5.986779"
                                 y3="0.431642"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="1.467505"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="7.043402"
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                           <atom elementType="C"
                                 id="a25"
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                                 y3="-2.065822"
                                 z3="-3.63473">
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                                 x3="-1.547306"
                                 y3="2.215891"
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                                 y3="-3.556858"
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                                 id="a39"
                                 x3="8.030161"
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                           <atom elementType="H"
                                 id="a40"
                                 x3="7.109897"
                                 y3="-0.790771"
                                 z3="-0.539515">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.80241"
                                 y3="-1.580632"
                                 z3="1.036235">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.445583"
                                 y3="-1.231257"
                                 z3="-4.005023">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.183083"
                                 y3="-1.687452"
                                 z3="-3.405046">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.743844"
                                 y3="-2.817002"
                                 z3="-4.442204">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.031073"
                                 y3="-2.170178"
                                 z3="4.257893">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.337228 4.534290 4.718442 0.000000 5.468630 7.297897 3.302619 2.645614 10.633009 7.771497 5.434061 9.734839 9.530872 3.947712 4.541111 5.641070 1.102932 2.180744 7.056095 2.118938 3.538180 8.260761 9.526040 8.541516 4.120937 11.952322 8.260950 13.029909 7.818468 4.596300 5.762223 5.762185 1.795642 0.000000 4.751674 7.329058 3.650579 3.207389 9.781057 6.367935 4.570288 9.425085 8.418084 3.984968 4.743559 5.929171 2.190864 1.105816 6.540176 2.769623 2.171599 7.504752 8.912816 7.443363 3.487027 11.211705 6.574385 12.060816 6.276680 5.121686 5.813613 6.480121 3.093853 2.525010 0.000000 5.957006 8.110548 4.169329 4.275173 10.976146 7.802686 4.070158 10.430171 9.914236 2.758946 5.539366 6.460565 2.157678 1.105047 7.632470 3.468486 2.171188 8.723354 10.045897 8.852847 2.750013 12.351564 8.145052 13.263618 7.986113 6.006516 6.179942 6.827989 2.510847 2.426000 1.781162 0.000000 4.975288 7.281299 4.184436 4.951067 9.403904 6.208201 2.653493 9.248263 8.500358 3.140749 5.232618 5.943481 3.558165 2.186501 6.513947 4.127072 1.107263 7.388104 8.686547 7.401589 2.128199 10.783608 6.541385 11.522921 6.802984 6.023844 5.395491 6.639056 3.859268 4.355416 2.455070 2.552211 0.000000 3.389583 5.547914 2.568811 3.771385 8.027353 5.121974 2.583085 7.632155 7.297601 3.200760 3.497234 4.197342 2.877312 2.210458 4.890613 2.883052 1.105401 5.902359 7.171441 6.132922 2.133831 9.381176 5.778519 10.261357 6.048873 4.359248 3.729051 4.937563 3.152056 3.896384 2.584983 3.107764 1.765474 0.000000 6.831965 5.373822 9.078031 9.814577 2.117883 5.893133 10.997725 2.700633 4.307343 12.360088 7.712380 7.230434 11.356612 11.646988 5.127891 10.008246 10.957665 4.057210 2.689427 4.579013 11.461971 1.105119 6.852621 2.200615 7.544808 7.814016 7.576017 7.784536 11.583142 12.124920 11.555347 12.729379 11.334754 9.853188 0.000000 6.745512 5.104489 8.825845 9.950318 2.121207 5.911781 10.124642 2.666787 4.923670 11.683570 7.581635 6.862528 11.141848 11.335039 5.021415 9.922731 10.449359 4.096674 2.708837 4.833182 10.773372 1.105276 7.020141 2.203504 7.983189 7.916257 6.964387 7.451840 11.246778 12.020385 11.366327 12.373741 10.788868 9.365696 1.790634 0.000000 4.793363 6.672978 7.423138 7.364651 4.690728 2.117634 8.628028 6.222607 2.468350 9.986099 6.711327 7.326132 8.705136 8.252572 4.869433 7.694495 7.694359 4.045421 4.986355 2.602665 8.833142 6.010617 1.104202 6.027574 2.190431 7.013066 7.410717 8.365634 9.393414 9.356310 7.671120 9.230195 7.542307 6.799458 6.490460 6.727816 0.000000 4.139773 6.580766 6.416809 6.438238 5.662740 2.051631 7.157012 6.812502 3.765147 8.489344 6.028587 6.770516 7.396776 6.733603 4.791271 6.601930 6.123898 4.432180 5.659111 3.296400 7.314667 7.093864 1.101555 7.295426 2.199996 6.490352 6.694345 7.842602 8.095337 8.076163 6.146499 7.647662 5.850455 5.330717 7.654684 7.614713 1.809233 0.000000 8.575585 7.437966 10.959767 11.813723 3.392613 7.041664 12.172506 4.875651 5.512186 13.842529 9.707724 9.195857 13.174728 13.235463 6.991931 11.925708 12.359813 5.779151 4.572816 5.934166 12.839831 2.164800 7.742074 1.105399 8.702936 9.972870 9.318921 9.855171 13.404241 14.017073 13.116072 14.288872 12.556880 11.273904 2.548073 2.557690 7.102400 8.395137 0.000000 7.603449 7.043877 10.190722 10.772706 2.660089 5.744003 11.604719 4.655930 3.985226 13.204828 8.955689 8.713309 12.272857 12.265046 6.208021 11.001786 11.487487 4.860466 3.968425 4.636953 12.153037 2.174373 6.243324 1.102907 7.118444 9.167352 8.901322 9.479118 12.632891 13.057949 12.019391 13.331833 11.629973 10.405380 2.547489 3.113533 5.520373 6.977081 1.793321 0.000000 7.543867 6.854016 9.983989 10.914061 2.676505 5.782388 10.798610 4.645956 4.660437 12.591638 8.859825 8.425559 12.092589 11.988215 6.136756 10.941815 11.022654 4.910033 3.994893 4.905983 11.524057 2.178044 6.445547 1.103379 7.599382 9.270425 8.402398 9.221710 12.342903 12.979088 11.857088 13.011746 11.117937 9.963903 3.114416 2.548839 5.815480 6.952526 1.791701 1.789250 0.000000 4.312627 6.409656 6.723174 5.976391 5.533197 2.809984 9.035095 6.363486 2.794675 9.857463 5.951808 6.912014 7.838193 7.690994 4.700399 6.667464 7.587391 4.224853 5.350381 2.996417 8.870967 6.863182 2.181465 7.241544 1.102455 5.873787 7.320665 7.801415 8.663781 8.260114 6.986756 8.697831 7.661341 6.737542 6.977954 7.641445 2.511650 3.111275 8.273184 6.654940 7.364234 0.000000 3.511619 6.252480 5.538798 4.727087 6.344949 2.734201 7.630167 6.888993 3.954177 8.315966 5.105522 6.260747 6.314694 6.010230 4.560996 5.317216 5.973366 4.546915 5.936247 3.576241 7.342716 7.796775 2.185673 8.305892 1.103440 5.165576 6.545059 7.175359 7.196454 6.736237 5.249746 6.979591 6.001335 5.229749 8.032549 8.399339 3.108148 2.558087 9.385067 7.886879 8.278497 1.794614 0.000000 5.117926 7.660275 7.293771 6.477435 6.765591 3.449750 8.972754 7.805358 4.104029 9.833917 6.833420 7.890667 7.986509 7.514257 5.874252 7.076571 7.405843 5.491489 6.707333 4.176780 8.796028 8.136755 2.168907 8.331361 1.106036 6.903869 8.122099 8.843485 8.889005 8.375370 6.673286 8.407990 7.235585 6.714231 8.410579 8.878880 2.553647 2.538259 9.391336 7.737133 8.261242 1.788338 1.791863 0.000000 6.201089 7.067262 4.839564 6.746555 9.792481 7.807737 0.995940 9.187494 9.904497 2.394341 5.805112 5.622245 5.008385 4.512170 7.077574 5.562738 3.274226 8.095520 8.986155 8.666312 1.969225 10.892183 8.652055 11.781609 9.268871 6.801654 4.666552 6.017261 4.447564 5.977917 5.396187 4.661366 3.555265 3.512932 11.504789 10.536997 9.515824 8.087134 12.658144 12.208157 11.317730 9.957465 8.588405 9.945346 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2979967 0.0889397 0.0817284</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= 278 280 280 280 280 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 19701 NPrTT= 98486 LenC2= 15358 LenP2D= 44780.</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= 306 RedAO= T EigKep= 1.08D-03 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45.</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">-1979.22717570767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.02571317450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.201462533162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.56977978734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.544066612832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.54994169494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019838092395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.77566341384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225721718903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84522142161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069558007768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84700844782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001787026209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84773703138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000728583558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84782999536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092963984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84783463913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004643763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84771785481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116784316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84771905701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001202198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84771508600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003971004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84772080867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005722662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84772096506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84772096810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84772096859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84772096867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.84772096868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1979.84772097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.974588515599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.004346548778e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.400507256079e+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=      303220 IEndB=      303220 NGot=   939524096 MDV=   939331459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331459 LenY=   939237382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.16191230e+00 -1.26725085e-01 5.64726859e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">16 16 8 8 8 8 8 8 8 8 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">0.011752826 -0.004026013 -0.017378007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009402624 0.029918869 0.037586702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018572358 0.006634619 0.019562448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008517651 -0.015592367 -0.059773189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007335701 -0.010935028 -0.013410089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001088543 -0.006994172 -0.000768571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009397607 -0.009550173 0.027687451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027487528 0.017462355 0.031983328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064655264 -0.023357328 -0.027150799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047263409 0.038139776 -0.035353291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012587744 0.013757529 0.002444039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026736021 0.010116697 0.010952592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020151633 0.007886863 -0.011025628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641155 -0.012290526 -0.000910603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002916503 0.006731991 0.007827609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038541894 0.009387781 0.029162306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016253726 -0.008638634 -0.000526861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025989361 -0.007303239 -0.001247315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005341672 -0.021037627 -0.029981980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040763685 0.018728359 0.025581193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034264910 -0.027114900 0.027977143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001062002 -0.001723994 -0.003496196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008171108 -0.005592656 0.001810823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009199564 -0.003395374 -0.002576345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005252647 0.005903789 -0.007076548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004858990 -0.002612494 0.001462586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975614 -0.000660002 -0.006262487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001895043 -0.001904057 -0.002970002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008465859 -0.007393852 -0.002892267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006625486 -0.000629647 0.002807092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001330251 0.002351367 0.000486527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002337285 0.002525579 0.000594209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005160542 0.005674899 -0.000783820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008147591 -0.003338276 0.000404582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947161 0.000144225 0.003157127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002856708 0.002084561 0.002821785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804061 -0.001034476 -0.002416870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518347 -0.002908108 -0.006030533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004789837 0.001444470 0.003985432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804293 0.003321328 -0.001006869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001633315 -0.002141164 0.002209587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002309320 -0.001335376 0.000571043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004475671 0.001809050 0.001267171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866228 -0.003981223 -0.005020272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705181 0.001466599 -0.004284237</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064655264</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016042271</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">-1979.92972241737</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92973470502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012287643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92981987152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085166505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92981854253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001328990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92982116194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002619406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92982227726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001115325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92982267759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92982269423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92982269556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92982269553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92982269567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</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">-1979.92982270</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.972438110750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.862555680126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.311000946329e+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=      303220 IEndB=      303220 NGot=   939524096 MDV=   939331459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331459 LenY=   939237382</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="306">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="306">-88.125793 -88.125734 -18.835984 -18.821454 -18.804364 -18.800087 -18.788032 -18.780008 -18.757830 -18.756284 -10.052477 -10.050824 -10.031600 -10.029738 -10.015316 -9.995244 -9.955896 -9.953907 -9.952306 -9.941305 -9.930905 -9.928796 -9.928725 -9.891396 -9.889628 -7.726217 -7.725435 -5.749142 -5.748532 -5.744669 -5.743745 -5.735760 -5.734975 -1.034921 -1.028565 -1.007724 -1.001049 -0.961659 -0.948379 -0.927819 -0.924444 -0.814163 -0.761644 -0.748787 -0.709073 -0.705031 -0.698199 -0.690939 -0.667550 -0.617530 -0.600165 -0.586004 -0.575890 -0.546300 -0.538606 -0.524603 -0.520812 -0.486999 -0.482087 -0.471717 -0.456872 -0.452070 -0.446042 -0.435014 -0.431192 -0.422912 -0.420487 -0.417932 -0.408063 -0.406411 -0.400112 -0.395091 -0.393080 -0.388976 -0.378904 -0.368120 -0.367726 -0.356776 -0.354871 -0.350605 -0.348133 -0.344109 -0.342136 -0.340085 -0.331380 -0.327526 -0.326317 -0.320043 -0.317806 -0.312265 -0.301905 -0.298244 -0.294500 -0.287941 -0.276574 -0.255374 -0.253058 -0.250584 -0.245108 -0.230021 -0.227575 -0.224609 -0.210944 -0.093209 -0.077990 -0.063349 -0.052917 -0.051050 -0.007311 0.004472 0.016919 0.028213 0.039217 0.055613 0.065305 0.066938 0.078199 0.090249 0.096378 0.099396 0.100755 0.107970 0.109595 0.112768 0.113336 0.115216 0.130169 0.136220 0.142237 0.147991 0.158673 0.160412 0.163632 0.166704 0.167108 0.168604 0.172050 0.179412 0.183490 0.184637 0.193048 0.193646 0.196063 0.201501 0.208470 0.210588 0.220126 0.222420 0.231994 0.242404 0.245435 0.252078 0.254286 0.257571 0.263004 0.267178 0.275795 0.276937 0.278016 0.283481 0.287198 0.293007 0.297610 0.303849 0.308804 0.311693 0.315102 0.331159 0.334458 0.342587 0.347824 0.358669 0.365498 0.367525 0.374943 0.377901 0.384211 0.390621 0.397173 0.410981 0.420123 0.423117 0.432753 0.435456 0.437047 0.448085 0.452320 0.463154 0.472793 0.479480 0.480242 0.482703 0.496963 0.504390 0.515688 0.527869 0.541688 0.547016 0.574615 0.577806 0.595379 0.617990 0.621706 0.630764 0.649933 0.654374 0.668615 0.682095 0.693220 0.707535 0.717287 0.725332 0.735952 0.746467 0.756657 0.766017 0.782235 0.798276 0.804108 0.807017 0.814033 0.821225 0.833857 0.849313 0.859380 0.868966 0.872999 0.881038 0.895741 0.902016 0.908018 0.912141 0.931767 0.945518 0.947033 0.966581 0.972286 0.980940 1.014981 1.022219 1.031947 1.046207 1.049038 1.055364 1.070231 1.083576 1.084622 1.090503 1.092427 1.097234 1.108298 1.117698 1.126761 1.134992 1.158056 1.173353 1.182789 1.194094 1.212463 1.242112 1.249297 1.269710 1.279145 1.339230 1.400096 1.560874 1.644839 1.663361 1.685412 1.695576 1.732584 1.739547 1.750937 5.094371 5.125585 5.134054 5.165664 5.256519 5.293792 7.382082 7.470390 22.310033 22.351996 22.380580 22.459332 22.488753 22.497567 22.551557 22.562574 22.574007 22.588345 22.616317 22.625290 22.626916 22.640260 22.725329 41.441461 41.498233 41.507478 41.508988 41.517510 41.518923 41.556528 41.559200 191.627525 191.733419</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">121.096099 121.095945 29.115265 29.116036 29.115776 29.115294 29.116702 29.117157 29.117099 29.116787 15.957045 15.958353 15.955988 15.955853 15.958967 15.955209 15.959773 15.955075 15.959709 15.952778 15.955818 15.957614 15.956510 15.956783 15.956530 18.393452 18.394620 17.453996 17.455182 17.460556 17.462145 17.473356 17.474446 2.481630 2.511307 2.446675 2.508166 2.801637 2.855122 2.792632 2.816583 1.775072 1.497388 1.595579 1.879330 1.798499 1.669554 1.712225 1.793299 1.721039 1.643941 1.763767 1.781067 1.658471 1.726960 1.708131 1.679349 1.663499 1.399058 1.508871 1.463884 1.280896 1.868195 1.627116 1.190766 1.905333 1.646137 1.863210 1.878980 1.691154 1.605982 1.608501 1.711143 1.698475 1.414462 1.677592 1.691536 1.520278 1.809411 1.634120 1.471040 1.340688 1.681219 1.813714 1.458414 1.539202 1.506901 1.507350 1.495914 1.633064 1.788837 1.974886 2.071975 2.405867 2.253286 2.249249 2.392605 2.339807 2.429717 2.101029 2.357679 2.462381 1.926289 1.998614 2.268870 2.260316 2.333005 2.292837 2.582782 2.460936 2.436196 1.560782 2.105554 2.160975 2.231703 2.206089 1.709724 1.275150 1.168529 1.200657 1.328555 1.283204 1.319635 1.425033 1.162174 1.543080 2.074594 1.517931 1.634760 1.882431 0.939197 1.347608 1.254646 1.206418 1.570963 1.138292 1.308758 1.621996 1.408030 1.605695 1.202470 1.614415 1.449844 1.650353 2.045549 1.842772 1.739495 1.670788 1.487157 1.503398 1.602268 1.419303 1.440885 1.432106 1.744871 1.243755 1.483185 1.510615 1.532352 1.827140 1.539033 1.725743 1.435325 1.419023 1.842655 1.475628 1.659541 2.026886 1.829477 1.922894 1.987265 1.954559 2.413698 2.066359 1.915338 2.504434 2.191555 1.939286 1.648561 1.963508 2.095561 2.075437 2.117332 2.194902 2.060681 2.698022 2.322672 2.239900 2.013735 2.492574 3.033201 3.135276 2.274052 2.644855 2.562590 2.042648 2.691020 2.087509 2.612291 2.637965 2.527678 2.376262 2.594817 2.561474 2.580493 2.412303 2.474866 2.592201 2.517650 2.387478 2.558051 2.558446 2.581200 2.653707 2.645693 2.580888 2.680827 2.699510 2.723898 2.627651 2.807752 2.645704 2.753288 2.754458 2.849681 2.921389 2.840322 2.860815 2.901314 2.791413 2.838398 2.913409 3.028521 2.919366 2.842210 3.071774 2.899973 3.095095 3.009929 2.863152 2.906284 2.800716 2.793332 2.832530 2.498315 2.610696 2.733100 2.729992 2.771744 2.658672 2.710890 2.835524 2.788047 2.699812 2.795465 2.836492 2.835565 3.112403 3.238845 2.898851 3.152431 2.884609 2.759645 2.878519 3.025947 4.802976 5.146812 5.079638 5.180369 5.066409 5.313626 5.332336 5.389156 13.833760 13.833834 13.878253 13.877445 13.861339 13.861396 29.746497 29.801107 57.406114 57.406888 57.402656 57.406071 57.404988 57.405311 57.406780 57.400591 57.390273 57.386154 57.381419 57.383121 57.394324 57.372669 57.401994 105.854749 105.848321 105.849494 105.842123 105.847926 105.843914 105.840423 105.841170 495.210319 495.327574</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.972438110750D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13674.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T23:20:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O O O 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="45">0.466957 0.437224 -0.239883 -0.207678 -0.221109 -0.328623 -0.417686 -0.303227 -0.201303 -0.213532 -0.330108 -0.711498 -0.521933 -0.416165 -0.797076 0.324171 -0.492867 0.219126 0.275424 0.255619 0.199966 -0.234477 -0.241364 -0.678335 -0.689091 0.307141 0.282899 0.274117 0.286329 0.239115 0.232035 0.234636 0.263517 0.272548 0.229668 0.226687 0.230830 0.222035 0.207163 0.237344 0.237794 0.256636 0.233084 0.219382 0.374505</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">-18.80009 -18.78803 -18.78001 -18.75783 -18.75628 -10.05248 -10.05082 -10.03160 -10.02974 -10.01532 -9.99524 -9.95590 -9.95391 -9.95231 -9.94131 -9.93090 -9.92880 -9.92872 -9.89140 -9.88963 -7.72622 -7.72544 -5.74914 -5.74853 -5.74467 -5.74375 -5.73576 -5.73498 -1.03492 -1.02857 -1.00772 -1.00105 -0.96166 -0.94838 -0.92782 -0.92444 -0.81416 -0.76164 -0.74879 -0.70907 -0.70503 -0.69820 -0.69094 -0.66755 -0.61753 -0.60016 -0.58600 -0.57589 -0.54630 -0.53861 -0.52460 -0.52081 -0.48700 -0.48209 -0.47172 -0.45687 -0.45207 -0.44604 -0.43501 -0.43119 -0.42291 -0.42049 -0.41793 -0.40806 -0.40641 -0.40011 -0.39509 -0.39308 -0.38898 -0.37890 -0.36812 -0.36773 -0.35678 -0.35487 -0.35061 -0.34813 -0.34411 -0.34214 -0.34009 -0.33138 -0.32753 -0.32632 -0.32004 -0.31781 -0.31227 -0.30190 -0.29824 -0.29450 -0.28794 -0.27657 -0.25537 -0.25306 -0.25058 -0.24511 -0.23002 -0.22757 -0.22461 -0.21094</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.09321 -0.07799 -0.06335 -0.05292 -0.05105 -0.00731 0.00447 0.01692 0.02821 0.03922 0.05561 0.06530 0.06694 0.07820 0.09025 0.09638 0.09940 0.10076 0.10797 0.10960 0.11277 0.11334 0.11522 0.13017 0.13622 0.14224 0.14799 0.15867 0.16041 0.16363 0.16670 0.16711 0.16860 0.17205 0.17941 0.18349 0.18464 0.19305 0.19365 0.19606 0.20150 0.20847 0.21059 0.22013 0.22242 0.23199 0.24240 0.24544 0.25208 0.25429 0.25757 0.26300 0.26718 0.27580 0.27694 0.27802 0.28348 0.28720 0.29301 0.29761 0.30385 0.30880 0.31169 0.31510 0.33116 0.33446 0.34259 0.34782 0.35867 0.36550 0.36752 0.37494 0.37790 0.38421 0.39062 0.39717 0.41098 0.42012 0.42312 0.43275 0.43546 0.43705 0.44808 0.45232 0.46315 0.47279 0.47948 0.48024 0.48270 0.49696 0.50439 0.51569 0.52787 0.54169 0.54702 0.57462 0.57781 0.59538 0.61799 0.62171 0.63076 0.64993 0.65437 0.66861 0.68210 0.69322 0.70753 0.71729 0.72533 0.73595 0.74647 0.75666 0.76602 0.78223 0.79828 0.80411 0.80702 0.81403 0.82123 0.83386 0.84931 0.85938 0.86897 0.87300 0.88104 0.89574 0.90202 0.90802 0.91214 0.93177 0.94552 0.94703 0.96658 0.97229 0.98094 1.01498 1.02222 1.03195 1.04621 1.04904 1.05536 1.07023 1.08358 1.08462 1.09050 1.09243 1.09723 1.10830 1.11770 1.12676 1.13499 1.15806 1.17335 1.18279 1.19409 1.21246 1.24211 1.24930 1.26971 1.27915 1.33923 1.40010 1.56087 1.64484 1.66336 1.68541 1.69558 1.73258 1.73955 1.75094 5.09437 5.12559 5.13405 5.16566 5.25652 5.29379 7.38208 7.47039 22.31003 22.35200 22.38058 22.45933 22.48875 22.49757 22.55156 22.56257 22.57401 22.58834 22.61632 22.62529 22.62692 22.64026 22.72533 41.44146 41.49823 41.50748 41.50899 41.51751 41.51892 41.55653 41.55920 191.62753 191.73342</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="306">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="306">-88.12579 -88.12573 -18.83598 -18.82145 -18.80436 -18.80009 -18.78803 -18.78001 -18.75783 -18.75628 -10.05248 -10.05082 -10.03160 -10.02974 -10.01532 -9.99524 -9.95590 -9.95391 -9.95231 -9.94131 -9.93090 -9.92880 -9.92872 -9.89140 -9.88963 -7.72622 -7.72544 -5.74914 -5.74853 -5.74467 -5.74375 -5.73576 -5.73498 -1.03492 -1.02857 -1.00772 -1.00105 -0.96166 -0.94838 -0.92782 -0.92444 -0.81416 -0.76164 -0.74879 -0.70907 -0.70503 -0.69820 -0.69094 -0.66755 -0.61753 -0.60016 -0.58600 -0.57589 -0.54630 -0.53861 -0.52460 -0.52081 -0.48700 -0.48209 -0.47172 -0.45687 -0.45207 -0.44604 -0.43501 -0.43119 -0.42291 -0.42049 -0.41793 -0.40806 -0.40641 -0.40011 -0.39509 -0.39308 -0.38898 -0.37890 -0.36812 -0.36773 -0.35678 -0.35487 -0.35061 -0.34813 -0.34411 -0.34214 -0.34009 -0.33138 -0.32753 -0.32632 -0.32004 -0.31781 -0.31227 -0.30190 -0.29824 -0.29450 -0.28794 -0.27657 -0.25537 -0.25306 -0.25058 -0.24511 -0.23002 -0.22757 -0.22461 -0.21094 -0.09321 -0.07799 -0.06335 -0.05292 -0.05105 -0.00731 0.00447 0.01692 0.02821 0.03922 0.05561 0.06530 0.06694 0.07820 0.09025 0.09638 0.09940 0.10076 0.10797 0.10960 0.11277 0.11334 0.11522 0.13017 0.13622 0.14224 0.14799 0.15867 0.16041 0.16363 0.16670 0.16711 0.16860 0.17205 0.17941 0.18349 0.18464 0.19305 0.19365 0.19606 0.20150 0.20847 0.21059 0.22013 0.22242 0.23199 0.24240 0.24544 0.25208 0.25429 0.25757 0.26300 0.26718 0.27580 0.27694 0.27802 0.28348 0.28720 0.29301 0.29761 0.30385 0.30880 0.31169 0.31510 0.33116 0.33446 0.34259 0.34782 0.35867 0.36550 0.36752 0.37494 0.37790 0.38421 0.39062 0.39717 0.41098 0.42012 0.42312 0.43275 0.43546 0.43705 0.44808 0.45232 0.46315 0.47279 0.47948 0.48024 0.48270 0.49696 0.50439 0.51569 0.52787 0.54169 0.54702 0.57462 0.57781 0.59538 0.61799 0.62171 0.63076 0.64993 0.65437 0.66861 0.68210 0.69322 0.70753 0.71729 0.72533 0.73595 0.74647 0.75666 0.76602 0.78223 0.79828 0.80411 0.80702 0.81403 0.82123 0.83386 0.84931 0.85938 0.86897 0.87300 0.88104 0.89574 0.90202 0.90802 0.91214 0.93177 0.94552 0.94703 0.96658 0.97229 0.98094 1.01498 1.02222 1.03195 1.04621 1.04904 1.05536 1.07023 1.08358 1.08462 1.09050 1.09243 1.09723 1.10830 1.11770 1.12676 1.13499 1.15806 1.17335 1.18279 1.19409 1.21246 1.24211 1.24930 1.26971 1.27915 1.33923 1.40010 1.56087 1.64484 1.66336 1.68541 1.69558 1.73258 1.73955 1.75094 5.09437 5.12559 5.13405 5.16566 5.25652 5.29379 7.38208 7.47039 22.31003 22.35200 22.38058 22.45933 22.48875 22.49757 22.55156 22.56257 22.57401 22.58834 22.61632 22.62529 22.62692 22.64026 22.72533 41.44146 41.49823 41.50748 41.50899 41.51751 41.51892 41.55653 41.55920 191.62753 191.73342</array>
                        <matrix cols="306"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="306">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="306">0.74114 1.22719 0.97972 1.00585 1.10206 0.85776 1.78852 1.79841 1.80593 0.21214 0.21085 0.20945 0.57539 0.69980 0.79824 0.29934 0.57452 0.76517 0.74116 1.22716 0.98014 1.00549 1.10974 0.85482 1.79152 1.79947 1.80101 0.21185 0.21062 0.21040 0.61269 0.71307 0.73215 0.38896 0.59390 0.64600 1.13245 0.85920 0.95280 0.90535 0.99807 1.23746 1.17051 0.18488 0.44830 0.36414 1.13255 0.85912 0.98000 0.85333 1.26930 1.02437 1.07885 0.40470 0.35941 0.24478 1.13241 0.85924 0.95321 0.90083 0.98340 1.18705 1.24342 0.16408 0.39139 0.43642 1.13241 0.85927 0.94937 0.90665 1.17092 1.08271 1.15752 0.36295 0.28573 0.37671 1.13238 0.85936 0.95511 0.89079 1.19761 1.23828 1.00702 0.43342 0.48171 0.21503 1.13254 0.85914 0.97405 0.87258 1.27654 1.04441 1.05080 0.44595 0.26238 0.34845 1.13254 0.85913 0.97727 0.86160 1.08520 1.20044 1.08704 0.29881 0.41566 0.30453 1.13254 0.85916 0.97665 0.85493 1.05730 1.03495 1.28350 0.27881 0.34315 0.42285 1.17452 0.81402 0.73489 0.70441 0.71645 0.87089 0.92957 0.02993 0.15572 0.14700 1.17429 0.81414 0.71521 0.78615 0.80505 0.96359 0.89262 0.11731 0.29257 0.12613 1.17422 0.81417 0.72373 0.68255 0.85936 0.87013 0.96514 0.11385 0.09463 0.21462 1.17430 0.81428 0.72459 0.63933 0.91750 0.82979 0.90620 0.16435 0.05928 0.16277 1.17456 0.81375 0.73302 0.91409 0.90513 0.81361 0.80044 0.04424 0.18956 0.26152 1.17473 0.81386 0.81360 0.26298 0.86533 0.73756 0.80704 0.04419 0.15083 0.06721 1.17422 0.81420 0.72638 0.64629 0.93048 0.92821 0.83585 0.17258 0.18271 0.07233 1.17420 0.81393 0.73664 0.47686 0.88201 0.88695 0.87393 -0.18392 0.05969 0.00248 1.17456 0.81381 0.79852 0.25276 0.85225 0.81854 0.79047 0.06531 0.08765 0.14431 1.17458 0.81379 0.79684 0.27681 0.79059 0.80666 0.85457 0.09562 0.09335 0.09214 1.17473 0.81400 0.81388 0.23389 0.78550 0.73081 0.89277 0.09768 0.14988 0.10173 1.17445 0.81421 0.75159 0.60203 0.71289 0.92241 0.93789 0.02929 0.11461 0.16519 1.17445 0.81419 0.75169 0.60297 0.97939 0.81844 0.77274 0.15873 0.12346 0.06260 1.17421 0.81436 0.72624 0.68343 0.89063 0.89555 0.93527 0.16008 0.16553 0.22758 1.17423 0.81440 0.72751 0.67672 0.92281 0.92028 0.87627 0.20815 0.20417 0.14218 0.50534 0.16900 0.50462 0.19544 0.50506 0.21661 0.50452 0.22237 0.50807 0.25100 0.51235 0.25898 0.51045 0.25117 0.50503 0.23586 0.50364 0.22082 0.51279 0.25588 0.51284 0.25984 0.51029 0.25152 0.51615 0.26294 0.50743 0.28506 0.50782 0.25118 0.50883 0.26290 0.50811 0.23762 0.50818 0.26008 0.50715 0.27694 0.47264 0.14963</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O O O 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="45">0.348510 0.369852 -0.253151 -0.206419 -0.251446 -0.284237 -0.410707 -0.266844 -0.222223 -0.243831 -0.277400 -0.687070 -0.512400 -0.392399 -0.649925 0.262684 -0.483265 0.277225 0.201815 0.205051 0.205147 -0.224540 -0.258666 -0.672882 -0.666720 0.325665 0.299938 0.278331 0.273105 0.240925 0.228671 0.238374 0.259109 0.275547 0.231323 0.227323 0.238189 0.220910 0.207507 0.241000 0.228272 0.254274 0.231740 0.215910 0.377727</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.60400758e-01 -9.88435209e-01 6.11550473e-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">-2.4411 -2.5124 1.5544</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8324</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.6006 -154.0159 -157.7931</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6545 4.5903 5.3034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8693 1.4539 -2.3232 0.6545 4.5903 5.3034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">168.4775 34.2098 -46.0636 -30.5240 -6.5727 -27.6445 -0.5807 -17.9060 -45.0122 -11.7441</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11797.2931 -2071.9521 -2344.3046 -260.6615 1351.0275 -428.1513 -212.2661 500.6714 -332.0441 -2399.6923 -2722.3731 -712.3047 -136.7904 115.1628 -62.2907</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1979.9298227</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.144E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.351E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6462997,1.080976,-1.7272756,0.4866327,3.4127604,3.942936</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O8S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9604008 -0.9884352 0.6115505</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.45136132"
                        y3="-0.01981678"
                        z3="-0.32633149">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000029636 -0.000046730 -0.000022262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022227 -0.000009410 -0.000009184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000038433 0.000013674 0.000002237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009650 0.000008680 -0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012074 -0.000005225 0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007252 0.000008399 0.000003579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004464 -0.000006331 0.000005480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007619 0.000009598 0.000002718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020878 0.000000920 -0.000012860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011530 -0.000011434 0.000001746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000076745 0.000031864 0.000042452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051422 -0.000004872 -0.000021121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013625 0.000016408 0.000004166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003533 -0.000010526 0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016218 0.000003478 0.000020728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000028265 -0.000021456 -0.000009958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000408 0.000002904 -0.000006680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013516 -0.000014311 -0.000016479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007406 0.000001951 0.000008770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000025345 0.000014700 0.000009601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009452 0.000004803 -0.000000774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008916 0.000000297 -0.000002726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002904 -0.000001505 -0.000006085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002871 0.000001781 -0.000001008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000578 -0.000003058 0.000002654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003866 0.000003286 0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008599 -0.000003450 0.000007079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002917 0.000003372 0.000009397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002276 -0.000006179 0.000002322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001234 -0.000002408 -0.000001811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001472 0.000002990 0.000002353</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001724 -0.000003493 -0.000000594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001665 -0.000002044 0.000003307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000153 0.000000849 0.000000508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001272 0.000000737 -0.000001847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000573 0.000004068 -0.000002180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000788 0.000002262 -0.000002113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003691 0.000000619 -0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000469 0.000000713 -0.000003779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000108 -0.000001637 -0.000003751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001275 0.000005680 -0.000001602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001213 0.000005458 -0.000001242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000574 0.000006098 -0.000001821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000001189 -0.000003068 0.000000692</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.97480893"
                        y3="1.9955681"
                        z3="1.51309876"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.86435268"
                        y3="0.89301941"
                        z3="0.69742119"/>
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                        x3="-3.42739767"
                        y3="1.20767924"
                        z3="-1.55086428"/>
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                        x3="4.69387235"
                        y3="-0.09235882"
                        z3="0.32715907"/>
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                        y3="-1.75836513"
                        z3="-1.24531281"/>
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                        id="a7"
                        x3="-3.72494362"
                        y3="-2.32583549"
                        z3="3.32303966"/>
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                        id="a8"
                        x3="3.63452889"
                        y3="1.816395"
                        z3="1.13446065"/>
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                        id="a9"
                        x3="3.4415888"
                        y3="-0.80087378"
                        z3="-2.09689856"/>
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                        x3="-5.65198002"
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                        z3="2.83486471"/>
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                        x3="-1.51840454"
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                        z3="0.43382588"/>
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                        x3="1.12502852"
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                        x3="-3.76825776"
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                        z3="-0.12451129"/>
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                        x3="-3.16023455"
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                        id="a35"
                        x3="6.19377464"
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                        z3="0.37817935"/>
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                        id="a36"
                        x3="5.86756897"
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                        z3="1.94947918"/>
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                        id="a37"
                        x3="2.50485265"
                        y3="-3.02735511"
                        z3="-2.60489172"/>
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                        id="a38"
                        x3="0.87748471"
                        y3="-3.55685844"
                        z3="-2.01784596"/>
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                        id="a39"
                        x3="8.03016093"
                        y3="-0.28154287"
                        z3="0.9130008"/>
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                        x3="7.10989658"
                        y3="-0.79077099"
                        z3="-0.53951462"/>
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                        x3="6.80240996"
                        y3="-1.58063192"
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                        id="a43"
                        x3="-0.18308318"
                        y3="-1.68745223"
                        z3="-3.40504637"/>
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                        id="a44"
                        x3="0.74384415"
                        y3="-2.81700246"
                        z3="-4.44220378"/>
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                        id="a45"
                        x3="-4.03107336"
                        y3="-2.17017794"
                        z3="4.25789335"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2856999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208883</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20O8S2)]</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>
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                        id="a1"
                        x3="-0.45136"
                        y3="-0.01982"
                        z3="-0.32633"/>
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                        id="a2"
                        x3="0.97481"
                        y3="1.99557"
                        z3="1.5131"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.86435"
                        y3="0.89302"
                        z3="0.69742"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.4274"
                        y3="1.20768"
                        z3="-1.55086"/>
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                        id="a5"
                        x3="4.69387"
                        y3="-0.09236"
                        z3="0.32716"/>
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                        id="a6"
                        x3="1.49214"
                        y3="-1.75837"
                        z3="-1.24531"/>
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                        id="a7"
                        x3="-3.72494"
                        y3="-2.32584"
                        z3="3.32304"/>
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                        id="a8"
                        x3="3.63453"
                        y3="1.8164"
                        z3="1.13446"/>
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                        id="a9"
                        x3="3.44159"
                        y3="-0.80087"
                        z3="-2.0969"/>
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                        id="a10"
                        x3="-5.65198"
                        y3="-1.1307"
                        z3="2.83487"/>
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                        id="a11"
                        x3="-1.51841"
                        y3="1.40226"
                        z3="0.43383"/>
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                        id="a12"
                        x3="-0.89287"
                        y3="1.77236"
                        z3="1.76437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.10246"
                        y3="0.28649"
                        z3="0.02696"/>
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                        id="a14"
                        x3="-5.13484"
                        y3="-1.27249"
                        z3="-0.02411"/>
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                        id="a15"
                        x3="1.12503"
                        y3="0.62942"
                        z3="0.2995"/>
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                        x3="-3.76826"
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                        z3="-0.40708"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.21321"
                        y3="-1.97216"
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                        id="a18"
                        x3="2.36249"
                        y3="0.16527"
                        z3="-0.12451"/>
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                        id="a19"
                        x3="3.59148"
                        y3="0.73158"
                        z3="0.48597"/>
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                        id="a20"
                        x3="2.52655"
                        y3="-0.80997"
                        z3="-1.24232"/>
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                        id="a21"
                        x3="-4.6355"
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                        id="a22"
                        x3="5.98678"
                        y3="0.43164"
                        z3="0.86484"/>
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                        x3="1.46751"
                        y3="-2.70897"
                        z3="-2.40044"/>
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                        id="a24"
                        x3="7.0434"
                        y3="-0.62085"
                        z3="0.54819"/>
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                        x3="0.82769"
                        y3="-2.06582"
                        z3="-3.63473"/>
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                        x3="-1.54731"
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                        z3="-0.30892"/>
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                        x3="-1.06455"
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                        z3="2.50727"/>
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                        x3="-4.87088"
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                        x3="-6.18007"
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                        x3="-4.21379"
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                        id="a34"
                        x3="-3.16024"
                        y3="-1.65108"
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                        x3="6.19378"
                        y3="1.4020"
                        z3="0.37818"/>
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                        x3="5.86757"
                        y3="0.60766"
                        z3="1.94948"/>
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                        id="a37"
                        x3="2.50485"
                        y3="-3.02736"
                        z3="-2.60489"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.87749"
                        y3="-3.55686"
                        z3="-2.01785"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.03016"
                        y3="-0.28154"
                        z3="0.9130"/>
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                        id="a40"
                        x3="7.1099"
                        y3="-0.79077"
                        z3="-0.53952"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.80241"
                        y3="-1.58063"
                        z3="1.03624"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.44558"
                        y3="-1.23126"
                        z3="-4.00502"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.18308"
                        y3="-1.68745"
                        z3="-3.40505"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.74384"
                        y3="-2.8170"
                        z3="-4.4422"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.03107"
                        y3="-2.17018"
                        z3="4.25789"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2856999999998</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/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/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-20633.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=000208883-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208883</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 16 16 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="45">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000231 0.000061 0.100486 0.025765</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.460663e-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">2599.1868301290</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-0.451361"
                                 y3="-0.019817"
                                 z3="-0.326331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.974809"
                                 y3="1.995568"
                                 z3="1.513099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.864353"
                                 y3="0.893019"
                                 z3="0.697421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.427398"
                                 y3="1.207679"
                                 z3="-1.550864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.693872"
                                 y3="-0.092359"
                                 z3="0.327159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.492141"
                                 y3="-1.758365"
                                 z3="-1.245313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.724944"
                                 y3="-2.325835"
                                 z3="3.32304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.634529"
                                 y3="1.816395"
                                 z3="1.134461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.441589"
                                 y3="-0.800874"
                                 z3="-2.096899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.65198"
                                 y3="-1.130698"
                                 z3="2.834865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.518405"
                                 y3="1.402262"
                                 z3="0.433826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.892867"
                                 y3="1.772363"
                                 z3="1.764367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.102459"
                                 y3="0.286492"
                                 z3="0.026956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.134843"
                                 y3="-1.272491"
                                 z3="-0.024108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.125029"
                                 y3="0.62942"
                                 z3="0.299495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.768258"
                                 y3="0.848593"
                                 z3="-0.407083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.21321"
                                 y3="-1.972157"
                                 z3="0.99474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.362488"
                                 y3="0.165274"
                                 z3="-0.124511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.591482"
                                 y3="0.731578"
                                 z3="0.485966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.526554"
                                 y3="-0.809972"
                                 z3="-1.242318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.635501"
                                 y3="-1.741121"
                                 z3="2.433496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.986779"
                                 y3="0.431642"
                                 z3="0.864841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.467505"
                                 y3="-2.708966"
                                 z3="-2.400439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.043402"
                                 y3="-0.620849"
                                 z3="0.548193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.82769"
                                 y3="-2.065822"
                                 z3="-3.63473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.547306"
                                 y3="2.215891"
                                 z3="-0.308921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.064553"
                                 y3="0.978122"
                                 z3="2.507273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.270773"
                                 y3="2.738093"
                                 z3="2.137269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.343201"
                                 y3="0.617364"
                                 z3="1.050284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.864392"
                                 y3="0.679477"
                                 z3="-0.666932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.870882"
                                 y3="-1.611172"
                                 z3="-1.04315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.180074"
                                 y3="-1.577782"
                                 z3="0.164094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.213793"
                                 y3="-3.065888"
                                 z3="0.822166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.160235"
                                 y3="-1.651077"
                                 z3="0.894433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.193775"
                                 y3="1.402003"
                                 z3="0.378179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.867569"
                                 y3="0.607663"
                                 z3="1.949479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.504853"
                                 y3="-3.027355"
                                 z3="-2.604892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.877485"
                                 y3="-3.556858"
                                 z3="-2.017846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.030161"
                                 y3="-0.281543"
                                 z3="0.913001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.109897"
                                 y3="-0.790771"
                                 z3="-0.539515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.80241"
                                 y3="-1.580632"
                                 z3="1.036235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.445583"
                                 y3="-1.231257"
                                 z3="-4.005023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.183083"
                                 y3="-1.687452"
                                 z3="-3.405046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.743844"
                                 y3="-2.817002"
                                 z3="-4.442204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.031073"
                                 y3="-2.170178"
                                 z3="4.257893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.078837 0.000000 2.775584 4.076777 0.000000 3.444274 5.421076 2.338978 0.000000 5.187074 4.426886 7.631175 8.436356 0.000000 2.764829 4.687055 5.457389 5.752620 3.936918 0.000000 5.417746 6.636120 4.242112 6.027370 9.210873 6.957719 0.000000 4.711697 2.692504 6.578685 7.579731 2.327506 4.799173 8.724093 0.000000 4.347415 5.190104 7.102281 7.177424 2.818912 2.332881 9.113750 4.162813 0.000000 6.186571 7.445464 4.054006 5.445309 10.695952 8.251078 2.319512 9.890196 10.350076 0.000000 1.933580 2.780820 1.463006 2.760636 6.390435 4.676800 5.207214 5.216812 5.988315 5.409928 0.000000 2.788881 1.897675 2.407982 4.211113 6.062541 5.216558 5.219708 4.571218 6.349680 5.676521 1.516117 0.000000 4.674543 6.485580 2.413818 2.478695 9.808249 7.020602 4.425604 8.938799 8.870957 3.192922 3.775702 4.790310 0.000000 4.857523 7.097257 3.219497 3.376033 9.905541 6.756059 3.781633 9.369385 8.835953 2.908825 4.521353 5.519433 1.560155 0.000000 1.816087 1.833511 4.017835 4.948010 3.641205 2.867529 6.434096 2.898908 3.626968 7.446742 2.757367 2.743004 6.242875 6.550418 0.000000 3.429645 5.243981 1.427917 1.246340 8.545885 5.930485 4.898233 7.623271 7.586706 4.239838 2.464856 3.719734 1.511436 2.552101 4.948894 0.000000 4.439411 6.551876 3.180731 4.148368 9.127728 6.133072 2.405093 8.715484 8.338230 2.482775 4.354687 5.063441 2.613210 1.541749 5.978994 3.181151 0.000000 2.827143 2.820886 5.340885 6.053418 2.388667 2.390416 7.426174 2.435015 2.447083 8.641131 4.111351 4.092424 7.467467 7.634607 1.387990 6.175178 7.004366 0.000000 4.191539 3.082150 6.461314 7.323935 1.385408 3.688411 8.421808 1.264605 3.007003 9.717355 5.153977 4.777753 8.717419 8.968011 2.475601 7.414648 8.275400 1.484523 0.000000 3.214243 4.227445 5.977010 6.294097 2.770468 1.403378 7.888064 3.711400 1.252070 9.144108 4.905622 5.234601 7.811218 7.771420 2.532451 6.563011 7.195799 1.492486 2.549002 0.000000 5.299675 6.803349 3.617957 5.101966 9.705270 7.147162 1.400819 9.095978 9.308487 1.251776 4.857553 5.176834 3.181305 2.551230 6.584613 3.940510 1.517144 7.690877 8.808539 8.103930 0.000000 6.562953 5.290175 8.864730 9.750107 1.495088 5.426845 10.390572 2.742866 4.094996 11.907250 7.579951 7.066556 11.121795 11.286486 4.898504 9.846440 10.480215 3.766332 2.443554 4.237320 10.955109 0.000000 3.900704 6.139313 6.429310 6.326291 4.969494 1.496184 7.737346 6.137622 2.762238 8.976993 5.818154 6.557383 7.617706 7.162500 4.307175 6.636483 6.658878 3.773870 4.967892 2.463536 7.845402 6.399165 0.000000 7.569511 6.678660 10.023855 10.834538 2.418357 5.943661 11.250068 4.231345 4.472357 12.909746 8.798329 8.378001 12.190853 12.209087 6.054103 10.952799 11.346222 4.793900 3.707922 4.862470 11.883019 1.524616 6.644192 0.000000 4.094827 6.558710 6.415096 5.758826 5.876945 2.499068 8.318933 6.759818 3.285953 9.204143 5.838229 6.844138 7.355814 7.015537 4.778166 6.327263 6.844811 4.433400 5.695975 3.191698 8.171613 7.286952 1.531820 7.630194 0.000000 2.489938 3.119193 2.120690 2.468534 6.684678 5.090165 6.209712 5.393919 6.098099 6.158847 1.102044 2.218903 4.058880 5.012020 3.166770 2.609936 5.132867 4.418770 5.407603 5.159788 5.719768 7.830945 6.141478 9.087464 5.919010 0.000000 3.066137 2.486479 2.553838 4.701511 6.249663 5.301599 4.319640 4.966758 6.683453 5.059538 2.164500 1.101001 4.789051 5.295320 3.128921 3.977470 4.572302 4.396774 5.081843 5.491153 4.489031 7.260682 6.640149 8.493152 7.111285 3.113852 0.000000 3.787721 2.446134 2.831423 4.538229 6.845798 6.268468 5.750859 5.090888 7.256640 5.886354 2.178872 1.102045 5.014537 5.973891 3.682904 4.035018 5.670076 4.993559 5.513114 6.199199 5.610036 7.720806 7.599961 9.106765 7.797251 2.516547 1.810229 0.000000 5.121637 6.483124 2.518965 3.284013 10.088085 7.591822 4.055440 9.057836 9.438681 2.517100 3.952866 4.652893 1.102104 2.183869 6.511669 2.158201 2.825878 7.807828 8.953215 8.320238 2.824282 11.333019 8.328126 12.458459 8.199313 4.337228 4.534291 4.718442 0.000000 5.468631 7.297897 3.302619 2.645614 10.633009 7.771498 5.434061 9.734839 9.530872 3.947713 4.541111 5.641070 1.102932 2.180744 7.056096 2.118938 3.538180 8.260761 9.526040 8.541516 4.120937 11.952322 8.260951 13.029909 7.818469 4.596300 5.762224 5.762185 1.795642 0.000000 4.751674 7.329058 3.650578 3.207388 9.781056 6.367935 4.570288 9.425085 8.418084 3.984968 4.743558 5.929171 2.190864 1.105815 6.540176 2.769622 2.171598 7.504752 8.912815 7.443363 3.487027 11.211705 6.574385 12.060816 6.276680 5.121685 5.813612 6.480120 3.093853 2.525010 0.000000 5.957006 8.110548 4.169329 4.275172 10.976146 7.802687 4.070158 10.430172 9.914236 2.758946 5.539366 6.460565 2.157679 1.105048 7.632470 3.468486 2.171188 8.723354 10.045897 8.852847 2.750013 12.351564 8.145052 13.263618 7.986113 6.006516 6.179942 6.827989 2.510847 2.426000 1.781162 0.000000 4.975288 7.281299 4.184435 4.951067 9.403904 6.208202 2.653493 9.248263 8.500359 3.140748 5.232618 5.943481 3.558165 2.186501 6.513947 4.127071 1.107262 7.388104 8.686547 7.401590 2.128199 10.783608 6.541385 11.522921 6.802985 6.023844 5.395490 6.639056 3.859267 4.355416 2.455070 2.552211 0.000000 3.389583 5.547915 2.568810 3.771384 8.027353 5.121975 2.583085 7.632155 7.297602 3.200760 3.497234 4.197343 2.877312 2.210457 4.890614 2.883052 1.105400 5.902359 7.171441 6.132922 2.133831 9.381176 5.778520 10.261358 6.048874 4.359248 3.729051 4.937562 3.152056 3.896384 2.584982 3.107764 1.765474 0.000000 6.831964 5.373823 9.078032 9.814578 2.117883 5.893133 10.997726 2.700634 4.307343 12.360089 7.712381 7.230434 11.356612 11.646988 5.127891 10.008247 10.957666 4.057210 2.689427 4.579012 11.461971 1.105119 6.852621 2.200614 7.544807 7.814017 7.576018 7.784537 11.583143 12.124920 11.555347 12.729379 11.334754 9.853188 0.000000 6.745511 5.104489 8.825845 9.950318 2.121207 5.911781 10.124643 2.666787 4.923670 11.683570 7.581636 6.862528 11.141847 11.335038 5.021415 9.922731 10.449359 4.096674 2.708837 4.833181 10.773372 1.105276 7.020141 2.203503 7.983188 7.916258 6.964387 7.451840 11.246778 12.020386 11.366327 12.373741 10.788868 9.365697 1.790634 0.000000 4.793363 6.672978 7.423138 7.364651 4.690728 2.117635 8.628029 6.222607 2.468349 9.986100 6.711328 7.326133 8.705137 8.252572 4.869433 7.694495 7.694359 4.045422 4.986356 2.602665 8.833143 6.010617 1.104203 6.027574 2.190431 7.013067 7.410718 8.365634 9.393415 9.356311 7.671120 9.230195 7.542308 6.799459 6.490460 6.727816 0.000000 4.139772 6.580766 6.416809 6.438238 5.662739 2.051630 7.157013 6.812502 3.765146 8.489344 6.028587 6.770515 7.396775 6.733603 4.791270 6.601930 6.123898 4.432180 5.659111 3.296400 7.314668 7.093864 1.101554 7.295426 2.199996 6.490352 6.694345 7.842602 8.095337 8.076163 6.146499 7.647663 5.850456 5.330718 7.654683 7.614712 1.809233 0.000000 8.575585 7.437966 10.959768 11.813724 3.392613 7.041664 12.172506 4.875651 5.512186 13.842529 9.707725 9.195857 13.174728 13.235463 6.991930 11.925708 12.359814 5.779152 4.572816 5.934166 12.839831 2.164801 7.742075 1.105399 8.702936 9.972870 9.318921 9.855172 13.404242 14.017074 13.116072 14.288872 12.556880 11.273905 2.548073 2.557690 7.102400 8.395137 0.000000 7.603449 7.043878 10.190722 10.772707 2.660090 5.744003 11.604720 4.655931 3.985227 13.204828 8.955690 8.713309 12.272857 12.265046 6.208021 11.001787 11.487487 4.860467 3.968426 4.636953 12.153038 2.174374 6.243324 1.102907 7.118443 9.167353 8.901322 9.479118 12.632892 13.057949 12.019391 13.331833 11.629974 10.405381 2.547489 3.113533 5.520373 6.977081 1.793321 0.000000 7.543867 6.854016 9.983990 10.914061 2.676505 5.782388 10.798610 4.645956 4.660437 12.591638 8.859826 8.425559 12.092589 11.988215 6.136756 10.941815 11.022654 4.910033 3.994893 4.905983 11.524058 2.178044 6.445547 1.103379 7.599382 9.270425 8.402397 9.221711 12.342903 12.979089 11.857087 13.011746 11.117938 9.963903 3.114416 2.548838 5.815480 6.952526 1.791701 1.789250 0.000000 4.312628 6.409657 6.723175 5.976391 5.533197 2.809984 9.035096 6.363487 2.794675 9.857463 5.951809 6.912014 7.838193 7.690994 4.700399 6.667465 7.587391 4.224853 5.350382 2.996418 8.870968 6.863182 2.181466 7.241543 1.102455 5.873788 7.320665 7.801415 8.663782 8.260114 6.986756 8.697831 7.661342 6.737542 6.977954 7.641445 2.511650 3.111274 8.273185 6.654940 7.364234 0.000000 3.511619 6.252480 5.538797 4.727087 6.344948 2.734200 7.630167 6.888993 3.954177 8.315966 5.105522 6.260746 6.314693 6.010230 4.560995 5.317216 5.973366 4.546915 5.936246 3.576241 7.342716 7.796774 2.185673 8.305891 1.103440 5.165577 6.545058 7.175359 7.196455 6.736237 5.249746 6.979591 6.001336 5.229749 8.032549 8.399338 3.108148 2.558087 9.385067 7.886879 8.278496 1.794614 0.000000 5.117926 7.660275 7.293770 6.477435 6.765591 3.449750 8.972755 7.805358 4.104029 9.833917 6.833420 7.890666 7.986509 7.514256 5.874252 7.076571 7.405843 5.491489 6.707333 4.176780 8.796029 8.136755 2.168908 8.331361 1.106036 6.903869 8.122099 8.843485 8.889005 8.375370 6.673286 8.407990 7.235586 6.714232 8.410579 8.878879 2.553648 2.538259 9.391336 7.737133 8.261242 1.788338 1.791863 0.000000 6.201089 7.067262 4.839563 6.746555 9.792480 7.807737 0.995939 9.187494 9.904497 2.394341 5.805111 5.622245 5.008385 4.512171 7.077574 5.562738 3.274226 8.095519 8.986154 8.666311 1.969225 10.892182 8.652054 11.781608 9.268871 6.801653 4.666552 6.017261 4.447564 5.977917 5.396186 4.661366 3.555264 3.512932 11.504789 10.536996 9.515824 8.087133 12.658144 12.208157 11.317729 9.957465 8.588404 9.945346 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20O8S2</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="0.312052"
                                 y3="0.384898"
                                 z3="-0.468377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.975897"
                                 y3="-2.385745"
                                 z3="-0.847801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.77909"
                                 y3="-0.800349"
                                 z3="-0.929659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.011116"
                                 y3="0.867653"
                                 z3="-2.55285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.682135"
                                 y3="-0.474653"
                                 z3="0.638419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.624452"
                                 y3="2.005168"
                                 z3="0.658103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.189162"
                                 y3="-0.962031"
                                 z3="3.067974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.645732"
                                 y3="-2.169472"
                                 z3="-0.574323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.727872"
                                 y3="1.986517"
                                 z3="-0.350665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.952901"
                                 y3="-1.13023"
                                 z3="1.570954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.380397"
                                 y3="-0.985399"
                                 z3="-1.316701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.91893"
                                 y3="-2.320753"
                                 z3="-0.766711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.939407"
                                 y3="0.259703"
                                 z3="-1.118966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.062906"
                                 y3="1.219266"
                                 z3="0.104991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.202739"
                                 y3="-0.615978"
                                 z3="-0.425628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.525883"
                                 y3="0.181805"
                                 z3="-1.648422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.333938"
                                 y3="0.742067"
                                 z3="1.37695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.454471"
                                 y3="-0.091884"
                                 z3="-0.134065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.622619"
                                 y3="-1.006304"
                                 z3="-0.078608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.706688"
                                 y3="1.369982"
                                 z3="0.029794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.931965"
                                 y3="-0.522297"
                                 z3="1.96472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.920677"
                                 y3="-1.310218"
                                 z3="0.694386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.696704"
                                 y3="3.4964"
                                 z3="0.755939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.941915"
                                 y3="-0.513733"
                                 z3="1.498836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.272027"
                                 y3="4.159856"
                                 z3="-0.557814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.256914"
                                 y3="-0.862824"
                                 z3="-2.404924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.239542"
                                 y3="-2.440207"
                                 z3="0.27978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.282187"
                                 y3="-3.161132"
                                 z3="-1.380153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.295301"
                                 y3="-0.741799"
                                 z3="-0.827479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.573887"
                                 y3="0.643577"
                                 z3="-1.935382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.685128"
                                 y3="2.220208"
                                 z3="-0.174695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.141169"
                                 y3="1.323281"
                                 z3="0.323306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.380153"
                                 y3="1.523849"
                                 z3="2.159709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.258939"
                                 y3="0.557378"
                                 z3="1.19757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.252577"
                                 y3="-1.503325"
                                 z3="-0.341876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.666861"
                                 y3="-2.27901"
                                 z3="1.161992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.730009"
                                 y3="3.772526"
                                 z3="1.030346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.007929"
                                 y3="3.729366"
                                 z3="1.583427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.889532"
                                 y3="-1.079115"
                                 z3="1.564192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.14441"
                                 y3="0.457796"
                                 z3="1.017659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.576882"
                                 y3="-0.325473"
                                 z3="2.522923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.985854"
                                 y3="3.922774"
                                 z3="-1.363823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.265364"
                                 y3="3.826213"
                                 z3="-0.862595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.251188"
                                 y3="5.258073"
                                 z3="-0.428199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.608771"
                                 y3="-1.784508"
                                 z3="3.441275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2979967 0.0889397 0.0817284</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= 19701 NPrTT= 98486 LenC2= 15358 LenP2D= 44780.</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= 306 RedAO= T EigKep= 1.08D-03 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45.</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">-1979.28237986023</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1978.33786534905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.944514511184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.40013507289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.062269723843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.73309824070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332963167812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.88327235264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150174111938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.91930271883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036030366184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92816522391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008862505083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92936652945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001201305538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92965623299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289703541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92967344975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017216759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975643963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082989887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975169607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004743560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975885668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007160605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975921542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975944504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975946439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975946598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975946611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1979.92975946613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1979.92975947</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.972438364657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.862556178519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.311001224267e+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=      303724 IEndB=      303724 NGot=   939524096 MDV=   939330955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330955 LenY=   939236878</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523336 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= 650000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.08D+02 1.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 3.30D+02 3.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.34D+00 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.21D-03 2.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.81D-07 3.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.79D-11 3.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.40D-15 5.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 660 with 138 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 241.51 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">328.301 -6.234 231.054 -28.020 7.387 165.188</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">560.594 -42.130 445.635 -45.234 28.437 287.680</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">PT5820.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T23:45:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-88.12579 -88.12570 -18.83598 -18.82146 -18.80437 -18.80009 -18.78803 -18.78000 -18.75783 -18.75628 -10.05248 -10.05082 -10.03161 -10.02974 -10.01530 -9.99525 -9.95590 -9.95390 -9.95230 -9.94130 -9.93092 -9.92880 -9.92873 -9.89140 -9.88962 -7.72619 -7.72543 -5.74912 -5.74853 -5.74465 -5.74374 -5.73573 -5.73497 -1.03492 -1.02857 -1.00772 -1.00105 -0.96166 -0.94838 -0.92782 -0.92444 -0.81416 -0.76165 -0.74879 -0.70907 -0.70503 -0.69820 -0.69094 -0.66755 -0.61753 -0.60017 -0.58600 -0.57589 -0.54630 -0.53861 -0.52460 -0.52081 -0.48700 -0.48209 -0.47172 -0.45687 -0.45207 -0.44604 -0.43501 -0.43119 -0.42291 -0.42049 -0.41793 -0.40806 -0.40641 -0.40011 -0.39509 -0.39308 -0.38898 -0.37890 -0.36812 -0.36773 -0.35678 -0.35487 -0.35060 -0.34813 -0.34411 -0.34214 -0.34009 -0.33138 -0.32753 -0.32632 -0.32005 -0.31781 -0.31226 -0.30190 -0.29824 -0.29450 -0.28794 -0.27657 -0.25537 -0.25306 -0.25059 -0.24511 -0.23001 -0.22757 -0.22461 -0.21094</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.09321 -0.07798 -0.06335 -0.05291 -0.05105 -0.00730 0.00448 0.01693 0.02821 0.03922 0.05561 0.06530 0.06694 0.07820 0.09024 0.09637 0.09939 0.10075 0.10797 0.10960 0.11277 0.11334 0.11521 0.13016 0.13622 0.14223 0.14799 0.15869 0.16042 0.16365 0.16670 0.16711 0.16860 0.17205 0.17941 0.18348 0.18463 0.19305 0.19363 0.19606 0.20150 0.20846 0.21058 0.22012 0.22242 0.23197 0.24239 0.24543 0.25207 0.25428 0.25758 0.26299 0.26716 0.27579 0.27694 0.27800 0.28348 0.28719 0.29299 0.29760 0.30386 0.30879 0.31169 0.31512 0.33113 0.33448 0.34257 0.34785 0.35866 0.36551 0.36751 0.37495 0.37790 0.38423 0.39062 0.39715 0.41096 0.42012 0.42313 0.43274 0.43545 0.43707 0.44811 0.45228 0.46320 0.47276 0.47948 0.48025 0.48271 0.49697 0.50437 0.51568 0.52786 0.54167 0.54697 0.57462 0.57780 0.59538 0.61801 0.62176 0.63077 0.64993 0.65438 0.66859 0.68211 0.69325 0.70754 0.71728 0.72532 0.73595 0.74647 0.75666 0.76606 0.78222 0.79828 0.80409 0.80702 0.81404 0.82122 0.83386 0.84931 0.85939 0.86897 0.87299 0.88103 0.89573 0.90200 0.90803 0.91213 0.93176 0.94551 0.94701 0.96659 0.97230 0.98095 1.01497 1.02222 1.03194 1.04620 1.04905 1.05538 1.07023 1.08358 1.08462 1.09051 1.09244 1.09723 1.10830 1.11770 1.12676 1.13497 1.15805 1.17335 1.18278 1.19407 1.21242 1.24209 1.24929 1.26972 1.27912 1.33923 1.40010 1.56086 1.64484 1.66335 1.68540 1.69556 1.73260 1.73957 1.75093 5.09438 5.12560 5.13405 5.16568 5.25652 5.29380 7.38210 7.47041 22.31003 22.35199 22.38058 22.45935 22.48875 22.49758 22.55155 22.56257 22.57400 22.58836 22.61631 22.62530 22.62691 22.64026 22.72532 41.44146 41.49824 41.50748 41.50899 41.51751 41.51892 41.55653 41.55920 191.62754 191.73344</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O O O 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="45">0.348753 0.369907 -0.253273 -0.206484 -0.251391 -0.284242 -0.410696 -0.266761 -0.222138 -0.243826 -0.276987 -0.687142 -0.512423 -0.392449 -0.650347 0.262847 -0.483246 0.277290 0.201574 0.204864 0.205118 -0.224440 -0.258654 -0.672942 -0.666632 0.325573 0.299943 0.278323 0.273111 0.240920 0.228697 0.238390 0.259126 0.275511 0.231323 0.227314 0.238181 0.220912 0.207507 0.241016 0.228286 0.254268 0.231698 0.215895 0.377728</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S S O O O O O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.348753 0.369907 -0.253273 -0.206484 -0.251391 -0.284242 -0.032968 -0.266761 -0.222138 -0.243826 0.048585 -0.108876 0.001608 0.074637 -0.650347 0.262847 0.051391 0.277290 0.201574 0.204864 0.205118 0.234197 0.200438 0.003867 0.035228</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.09541736e+00 1.58518518e-01 1.02448721e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.28300922e+02 -6.23401759e+00 2.31053952e+02 -2.80202828e+01 7.38691079e+00 1.65187658e+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">-9.0530 -4.4500 -0.7019 -0.0017 -0.0016 0.0008 5.1745 11.1341 20.2480</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">6.5603 5.2374 6.2289 5.7820 7.5942 3.4826 4.9049 5.7768 3.8027 6.5435 4.0108 4.2604 3.2232 4.5676 5.8390 4.8646 4.6840 4.1262 3.5149 3.7463 2.2618 1.8963 3.4773 2.8126 1.9714 3.1851 5.8351 3.1754 6.8905 4.7759 4.3850 5.9057 4.8874 4.0596 9.0035 5.0142 2.7872 4.3113 2.0057 11.3056 3.6292 5.5094 4.5413 9.7796 1.3597 5.7155 5.5308 3.7438 7.0032 8.4859 2.6085 2.1036 1.1163 3.1408 5.1606 2.3991 2.4475 5.8511 4.7532 2.7457 1.8489 3.9735 3.0282 3.0840 1.8327 2.5493 5.9751 2.7724 1.5929 2.1357 1.9562 2.7966 2.2441 1.4583 1.7494 1.7015 6.7467 1.1794 1.3912 1.3089 1.1368 1.1782 1.6825 4.4222 1.1224 1.2117 1.3178 1.4351 1.2771 1.3889 1.4858 1.7964 1.2283 1.2731 1.0865 1.1025 1.0955 1.0904 1.0449 1.0398 1.0961 1.0672 1.0598 1.0672 10.4053 11.3010 10.5580 10.1588 8.2713 1.0364 1.0360 1.0611 1.0579 1.0621 1.0598 1.0599 1.0568 1.0983 1.1069 1.1010 1.0875 1.0971 1.0986 1.1031 1.1044 1.1023 1.1055 1.1081 1.0640</array>
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                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2856999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O8S2/c1-3-21-13(19)12(14(20)22-4-2)15-24-8-11(25-15)23-10(18)7-5-6-9(16)17/h11,16H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,22,23,14,17,13,12,21,16,11,18,19,20,15,7,10,4,8,9,5,6,3,2,1/E:(1,2)(3,4)(13,14)(19,20)(21,22)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:45SSOO1OOOO1O1O1CCCCC3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s2s11;;s13;s1s2;s3s4s13;s14;s15;s5s8s18;s6s9s18;s7s10s17;s5;s6;s22;s23;s11;s12;s12;s13;s13;s14;s14;s17;s17;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
