<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264838</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00007"
                        y3="-0.7478"
                        z3="0.00012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-7.53519"
                        y3="-0.44375"
                        z3="-0.01482"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.53531"
                        y3="-0.44314"
                        z3="0.01525"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.55347"
                        y3="1.58784"
                        z3="-0.03195"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.55343"
                        y3="1.58839"
                        z3="0.03086"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.66952"
                        y3="-0.47161"
                        z3="-0.00851"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.66965"
                        y3="-0.47139"
                        z3="0.00868"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.93451"
                        y3="0.3981"
                        z3="-0.01246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.93456"
                        y3="0.39843"
                        z3="0.01218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.41937"
                        y3="0.39928"
                        z3="-0.00417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41943"
                        y3="0.3994"
                        z3="0.00379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.19857"
                        y3="-0.46657"
                        z3="-0.01549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.1987"
                        y3="-0.46614"
                        z3="0.01578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.43672"
                        y3="0.38468"
                        z3="-0.02197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.43677"
                        y3="0.38522"
                        z3="0.02174"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.85747"
                        y3="0.19945"
                        z3="-0.02014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.85754"
                        y3="0.20017"
                        z3="0.02021"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-9.82676"
                        y3="-0.96243"
                        z3="-0.00984"/>
                  <atom elementType="C"
                        id="a19"
                        x3="9.82693"
                        y3="-0.96163"
                        z3="0.01018"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.67714"
                        y3="-1.14191"
                        z3="0.87662"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.67133"
                        y3="-1.1414"
                        z3="-0.89406"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.67735"
                        y3="-1.14221"
                        z3="-0.87605"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.67147"
                        y3="-1.14066"
                        z3="0.89463"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.93922"
                        y3="1.07105"
                        z3="-0.89463"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.94404"
                        y3="1.07204"
                        z3="0.86884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.93918"
                        y3="1.0719"
                        z3="0.89394"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.94408"
                        y3="1.07184"
                        z3="-0.86953"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.38251"
                        y3="1.05247"
                        z3="0.88646"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.37676"
                        y3="1.05302"
                        z3="-0.89415"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.38254"
                        y3="1.05205"
                        z3="-0.88724"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.37673"
                        y3="1.05367"
                        z3="0.89337"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.21444"
                        y3="-1.14631"
                        z3="-0.89575"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.22086"
                        y3="-1.14324"
                        z3="0.86698"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.2146"
                        y3="-1.14533"
                        z3="0.89647"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.22106"
                        y3="-1.14336"
                        z3="-0.86626"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.92216"
                        y3="0.82229"
                        z3="-0.9288"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.9218"
                        y3="0.8380"
                        z3="0.87759"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.92226"
                        y3="0.82329"
                        z3="0.92868"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.92174"
                        y3="0.83846"
                        z3="-0.87772"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.68455"
                        y3="-1.61129"
                        z3="-0.88516"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.68423"
                        y3="-1.59594"
                        z3="0.87662"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-10.86596"
                        y3="-0.61263"
                        z3="-0.01269"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.68481"
                        y3="-1.61026"
                        z3="0.88569"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.68439"
                        y3="-1.5954"
                        z3="-0.87608"/>
                  <atom elementType="H"
                        id="a45"
                        x3="10.86609"
                        y3="-0.61175"
                        z3="0.01288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <formula concise="C14H26O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.21239999999983</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/C14H26O4S/c1-3-17-13(15)9-5-7-11-19-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,8,9,6,7,12,13,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s2;s3;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-14178.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=000264838.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264838</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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 11 14 16 15 17 14 15 8 10 20 21 9 11 22 23 12 24 25 13 26 27 28 29 30 31 14 32 33 15 34 35 18 36 37 19 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.825 1.825 1.3759 1.4704 1.3759 1.4704 1.2088 1.2088 1.5351 1.5236 1.1103 1.1103 1.5351 1.5236 1.1103 1.1103 1.5315 1.1096 1.1095 1.5315 1.1096 1.1095 1.1051 1.1051 1.1051 1.1051 1.5026 1.1123 1.1123 1.5026 1.1123 1.1123 1.5131 1.1035 1.1035 1.5131 1.1035 1.1035 1.0988 1.0988 1.0965 1.0988 1.0988 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">10 14 15 8 8 8 10 10 20 9 9 9 11 11 22 6 6 6 12 12 24 7 7 7 13 13 26 1 1 1 6 6 28 1 1 1 7 7 30 8 8 8 14 14 32 9 9 9 15 15 34 2 2 4 3 3 5 2 2 2 18 18 36 3 3 3 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 16 17 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 4 12 12 5 13 13 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">102.111 117.0361 117.036 110.6285 109.7809 109.7771 110.3917 110.3905 105.7603 110.6286 109.7811 109.7772 110.3917 110.3904 105.7603 111.1168 110.4358 110.4362 109.7156 109.72 105.2543 111.1169 110.4358 110.4363 109.7156 109.72 105.2542 106.1957 110.1006 110.1038 111.5626 111.561 107.3437 106.1958 110.1004 110.1038 111.5626 111.5611 107.3436 111.1169 111.0003 111.0051 109.3327 109.3645 104.8226 111.117 111.0002 111.0051 109.333 109.3643 104.8225 121.4811 108.4663 130.0526 121.4811 108.4662 130.0526 103.8947 107.6122 107.6129 113.6681 113.6681 109.8672 103.8948 107.6107 107.6144 113.6681 113.6682 109.8673 111.4132 111.4129 111.2311 106.5827 107.9969 107.9967 111.4131 111.413 111.2311 106.5827 107.9969 107.9967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">11 11 11 10 10 10 16 16 14 14 14 17 17 15 15 15 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 32 32 33 33 9 9 34 34 35 35 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">10 10 10 11 11 11 14 14 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">6 28 29 7 30 31 4 12 18 36 37 5 13 19 38 39 12 24 25 12 24 25 12 24 25 1 28 29 1 28 29 1 28 29 13 26 27 13 26 27 13 26 27 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 2 4 2 4 2 4 3 5 3 5 3 5 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">179.9582 -59.1233 59.0398 179.9549 -59.1266 59.0363 0.0129 -179.9753 -179.9872 59.1885 -59.1625 0.0139 -179.9752 -179.9632 59.2132 -59.1378 -179.9457 58.0604 -57.946 -57.8699 -179.8638 64.1298 57.9826 -64.0113 179.9823 -179.9966 60.0314 -60.0215 58.2865 -61.6855 178.2616 -58.2853 -178.2573 61.6898 -179.9463 58.0598 -57.9466 -57.8705 -179.8643 64.1293 57.9821 -64.0117 179.9819 -179.9963 60.0318 -60.0212 58.2866 -61.6853 178.2618 -58.2851 -178.257 61.6901 -179.8934 -57.9968 58.1662 -57.4816 64.4149 -179.4221 57.6913 179.5879 -64.2491 -179.8958 -57.999 58.1639 -57.484 64.4128 -179.4243 57.6888 179.5856 -64.2515 -179.5775 0.4357 57.5602 -122.4267 -56.6872 123.326 -179.5824 0.4297 57.5551 -122.4328 -56.6922 123.3199 -59.4414 59.4453 -179.9982 57.2219 176.1086 -63.335 -176.1055 -57.2188 63.3376 -59.4374 59.4493 -179.9942 57.224 176.1107 -63.3328 -176.1033 -57.2166 63.3399</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</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= 14535 NPrTT= 71352 LenC2= 9585 LenP2D= 29192.</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= 250 RedAO= T EigKep= 2.91D-03 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 7 out of a maximum of 235</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">0.00230 0.00231 0.00301 0.00302 0.00349 0.00349 0.00454 0.00454 0.00592 0.00592 0.00732 0.00732 0.00748 0.00760 0.01031 0.02011 0.02011 0.03551 0.03552 0.03618 0.03619 0.03742 0.04033 0.04524 0.04687 0.04804 0.04816 0.04860 0.04861 0.05008 0.05014 0.05241 0.05268 0.05412 0.05419 0.05543 0.05566 0.05649 0.05685 0.05688 0.05815 0.05816 0.08117 0.08205 0.08208 0.08208 0.09532 0.09597 0.09860 0.11174 0.11178 0.11183 0.12107 0.12108 0.12111 0.12114 0.12914 0.13216 0.13494 0.13516 0.13637 0.13638 0.15265 0.15976 0.16000 0.16000 0.16000 0.16002 0.16449 0.21740 0.21866 0.21894 0.21894 0.21913 0.21914 0.21931 0.22027 0.22181 0.23158 0.24242 0.24431 0.25000 0.25000 0.25000 0.25251 0.26019 0.26734 0.28955 0.28955 0.29235 0.29284 0.30023 0.30854 0.31037 0.31703 0.32110 0.32360 0.32362 0.32377 0.32389 0.32565 0.32566 0.32566 0.32618 0.32648 0.32650 0.32653 0.32671 0.33123 0.33124 0.33124 0.33150 0.33291 0.33294 0.33294 0.33317 0.33684 0.33811 0.33812 0.33814 0.34073 0.34119 0.34382 0.35689 0.36874 0.47737 0.49867 0.87948 1.00499</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.55280910D-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">0.00045157 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">3.58350 3.58350 2.64313 2.82811 2.64313 2.82811 2.36749 2.36749 2.92174 2.90650 2.09482 2.09481 2.92174 2.90650 2.09482 2.09481 2.91174 2.09138 2.09145 2.91174 2.09138 2.09145 2.08851 2.08850 2.08851 2.08850 2.87422 2.09331 2.09306 2.87422 2.09331 2.09307 2.88180 2.08853 2.08850 2.88180 2.08853 2.08850 2.08518 2.08518 2.08885 2.08518 2.08518 2.08885 1.72040 2.02548 2.02548 1.95190 1.91630 1.91625 1.90727 1.90725 1.86269 1.95190 1.91630 1.91625 1.90726 1.90725 1.86269 1.95163 1.92121 1.92096 1.90795 1.90815 1.85119 1.95163 1.92121 1.92096 1.90795 1.90815 1.85118 1.91779 1.88485 1.88479 1.93696 1.93691 1.90102 1.91779 1.88484 1.88479 1.93696 1.93691 1.90102 1.96950 1.93663 1.93758 1.88576 1.88643 1.84247 1.96950 1.93664 1.93757 1.88577 1.88642 1.84247 2.14544 1.92778 2.20997 2.14544 1.92778 2.20997 1.86389 1.89013 1.89004 1.96587 1.96589 1.88537 1.86389 1.89012 1.89005 1.96586 1.96590 1.88537 1.93636 1.93644 1.91668 1.89104 1.89103 1.89104 1.93636 1.93644 1.91668 1.89104 1.89103 1.89104 3.14121 -1.02694 1.02627 3.14129 -1.02687 1.02635 0.00085 -3.14041 3.14077 1.01937 -1.02102 0.00084 -3.14044 3.14090 1.01950 -1.02089 3.14142 1.01706 -1.01732 -1.02150 3.13733 1.10295 1.02120 -1.10316 -3.13754 3.14076 1.05732 -1.05909 1.01528 -1.06816 3.09862 -1.01703 -3.10047 1.06631 3.14145 1.01709 -1.01729 -1.02147 3.13736 1.10298 1.02123 -1.10313 -3.13751 3.14083 1.05739 -1.05902 1.01535 -1.06809 3.09869 -1.01696 -3.10040 1.06638 -3.13878 -1.01954 1.02363 -1.00680 1.11243 -3.12758 1.01260 3.13184 -1.10817 -3.13883 -1.01959 1.02359 -1.00686 1.11239 -3.12762 1.01255 3.13179 -1.10822 -3.13336 0.00858 1.00203 -2.13922 -0.98388 2.15806 -3.13350 0.00842 1.00186 -2.13940 -0.98404 2.15788 -1.05116 1.05190 -3.14119 1.02157 3.12463 -1.06846 -3.12380 -1.02075 1.06935 -1.05116 1.05190 -3.14119 1.02157 3.12462 -1.06847 -3.12381 -1.02075 1.06934</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="225">-0.00014 -0.00014 0.00006 0.00003 0.00006 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00007 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00021 -0.00005 -0.00005 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00008 0.00010 0.00017 -0.00007 -0.00001 -0.00010 -0.00008 0.00010 0.00017 -0.00007 -0.00001 -0.00010 -0.00005 0.00005 0.00002 -0.00005 -0.00006 0.00010 -0.00005 0.00005 0.00002 -0.00005 -0.00006 0.00010 0.00009 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00003 0.00002 0.00007 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00007 -0.00003 -0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00018 0.00011 0.00014 0.00018 0.00011 0.00014 -0.00015 0.00002 -0.00033 -0.00032 -0.00032 -0.00015 0.00002 -0.00034 -0.00033 -0.00033 0.00010 0.00009 0.00009 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00001 -0.00002 0.00016 -0.00002 -0.00005 0.00013 0.00002 -0.00001 0.00017 0.00010 0.00008 0.00009 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00002 -0.00002 0.00017 -0.00001 -0.00005 0.00014 0.00003 -0.00001 0.00018 -0.00005 -0.00012 0.00005 -0.00002 -0.00009 0.00008 -0.00005 -0.00012 0.00005 -0.00005 -0.00012 0.00005 -0.00002 -0.00009 0.00008 -0.00005 -0.00012 0.00005 -0.00012 0.00006 -0.00011 0.00007 -0.00017 0.00001 -0.00012 0.00006 -0.00011 0.00007 -0.00017 0.00001 0.00000 -0.00006 -0.00004 0.00003 -0.00003 -0.00001 -0.00008 -0.00014 -0.00012 0.00000 -0.00006 -0.00004 0.00003 -0.00003 -0.00001 -0.00008 -0.00014 -0.00012</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000030 0.000007 0.001581 0.000452</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">-3.706510e-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 11 14 16 15 17 14 15 8 10 20 21 9 11 22 23 12 24 25 13 26 27 28 29 30 31 14 32 33 15 34 35 18 36 37 19 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8963 1.8963 1.3987 1.4966 1.3987 1.4966 1.2528 1.2528 1.5461 1.5381 1.1085 1.1085 1.5461 1.5381 1.1085 1.1085 1.5408 1.1067 1.1067 1.5408 1.1067 1.1067 1.1052 1.1052 1.1052 1.1052 1.521 1.1077 1.1076 1.521 1.1077 1.1076 1.525 1.1052 1.1052 1.525 1.1052 1.1052 1.1034 1.1034 1.1054 1.1034 1.1034 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">10 14 15 8 8 8 10 10 20 9 9 9 11 11 22 6 6 6 12 12 24 7 7 7 13 13 26 1 1 1 6 6 28 1 1 1 7 7 30 8 8 8 14 14 32 9 9 9 15 15 34 2 2 4 3 3 5 2 2 2 18 18 36 3 3 3 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 16 17 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 4 12 12 5 13 13 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">98.5715 116.0517 116.0517 111.8354 109.796 109.7929 109.2783 109.2777 106.7243 111.8355 109.7961 109.7928 109.2781 109.2776 106.7243 111.8202 110.0773 110.0629 109.3173 109.3292 106.0651 111.8201 110.0772 110.0632 109.3174 109.329 106.0651 109.8815 107.9937 107.9904 110.9798 110.9768 108.9201 109.8814 107.9935 107.9906 110.9799 110.9769 108.9202 112.8439 110.961 111.015 108.0464 108.0844 105.5659 112.8439 110.9615 111.0145 108.0467 108.084 105.5659 122.9246 110.4535 126.6219 122.9246 110.4535 126.6219 106.7929 108.2962 108.2915 112.6358 112.6374 108.0237 106.7929 108.296 108.2917 112.6357 112.6376 108.0237 110.9451 110.9499 109.8178 108.3489 108.3483 108.3485 110.9451 110.9498 109.8178 108.3489 108.3482 108.3485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">11 11 11 10 10 10 16 16 14 14 14 17 17 15 15 15 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 32 32 33 33 9 9 34 34 35 35 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">10 10 10 11 11 11 14 14 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">6 28 29 7 30 31 4 12 18 36 37 5 13 19 38 39 12 24 25 12 24 25 12 24 25 1 28 29 1 28 29 1 28 29 13 26 27 13 26 27 13 26 27 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 2 4 2 4 2 4 3 5 3 5 3 5 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">179.978 -58.8394 58.8011 179.9825 -58.8351 58.8055 0.0488 -179.9325 179.9531 58.4056 -58.5001 0.0478 -179.9341 179.9604 58.4132 -58.4926 179.9899 58.2731 -58.2882 -58.5277 179.7555 63.1943 58.5103 -63.2065 -179.7677 179.9521 60.5797 -60.6814 58.1714 -61.201 177.5379 -58.2715 -177.6439 61.095 179.9916 58.2747 -58.2866 -58.5259 179.7572 63.1959 58.512 -63.2048 -179.7661 179.956 60.5838 -60.6774 58.1751 -61.197 177.5418 -58.2676 -177.6398 61.099 -179.8386 -58.4156 58.6497 -57.6852 63.7378 -179.1969 58.018 179.441 -63.4937 -179.8419 -58.418 58.6473 -57.6886 63.7352 -179.1995 58.0146 179.4384 -63.4963 -179.5281 0.4915 57.412 -122.5684 -56.3721 123.6475 -179.5366 0.4823 57.4025 -122.5786 -56.3816 123.6373 -60.2268 60.2693 -179.9771 58.5319 179.028 -61.2184 -178.9807 -58.4846 61.269 -60.2268 60.2694 -179.977 58.5317 179.0278 -61.2186 -178.9809 -58.4848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.000072"
                                 y3="-0.747797"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.535192"
                                 y3="-0.44375"
                                 z3="-0.014816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.535313"
                                 y3="-0.443135"
                                 z3="0.015248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.553472"
                                 y3="1.58784"
                                 z3="-0.031946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.55343"
                                 y3="1.588389"
                                 z3="0.03086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.669521"
                                 y3="-0.471608"
                                 z3="-0.008505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.669645"
                                 y3="-0.471388"
                                 z3="0.008683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.934511"
                                 y3="0.398104"
                                 z3="-0.012463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.934564"
                                 y3="0.398428"
                                 z3="0.012176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.419374"
                                 y3="0.399283"
                                 z3="-0.004171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.419427"
                                 y3="0.399399"
                                 z3="0.003787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.198573"
                                 y3="-0.466572"
                                 z3="-0.015488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.198697"
                                 y3="-0.466143"
                                 z3="0.015775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.436719"
                                 y3="0.384683"
                                 z3="-0.021971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.436774"
                                 y3="0.385216"
                                 z3="0.021743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.857473"
                                 y3="0.199448"
                                 z3="-0.020136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.857543"
                                 y3="0.200172"
                                 z3="0.020208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-9.826764"
                                 y3="-0.962433"
                                 z3="-0.009835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="9.826927"
                                 y3="-0.961633"
                                 z3="0.010178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.677136"
                                 y3="-1.141909"
                                 z3="0.876622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.671328"
                                 y3="-1.141401"
                                 z3="-0.894058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.677346"
                                 y3="-1.142212"
                                 z3="-0.876046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.67147"
                                 y3="-1.140657"
                                 z3="0.894633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.939221"
                                 y3="1.071051"
                                 z3="-0.894633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.944044"
                                 y3="1.072043"
                                 z3="0.868843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.939181"
                                 y3="1.071904"
                                 z3="0.893942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.944083"
                                 y3="1.071841"
                                 z3="-0.869533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.382514"
                                 y3="1.052472"
                                 z3="0.886464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.376759"
                                 y3="1.053022"
                                 z3="-0.894146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.382544"
                                 y3="1.052055"
                                 z3="-0.887238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.376726"
                                 y3="1.053665"
                                 z3="0.893371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.214441"
                                 y3="-1.146312"
                                 z3="-0.895754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.22086"
                                 y3="-1.143239"
                                 z3="0.86698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.214599"
                                 y3="-1.145327"
                                 z3="0.896471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.221058"
                                 y3="-1.143365"
                                 z3="-0.866264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.922159"
                                 y3="0.822285"
                                 z3="-0.928803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.921798"
                                 y3="0.838001"
                                 z3="0.877587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.922259"
                                 y3="0.823292"
                                 z3="0.928677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.921736"
                                 y3="0.838455"
                                 z3="-0.877718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.684547"
                                 y3="-1.611294"
                                 z3="-0.885155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.684227"
                                 y3="-1.595936"
                                 z3="0.876615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-10.865959"
                                 y3="-0.612633"
                                 z3="-0.012694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.684813"
                                 y3="-1.610257"
                                 z3="0.885692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.68439"
                                 y3="-1.5954"
                                 z3="-0.876083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="10.866094"
                                 y3="-0.611749"
                                 z3="0.012877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21239999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O4S/c1-3-17-13(15)9-5-7-11-19-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,8,9,6,7,12,13,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s2;s3;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.541410 0.000000 7.541413 15.070535 0.000000 6.957382 2.256419 14.234499 0.000000 6.957385 14.234498 2.256419 13.107052 0.000000 2.683856 4.865755 10.204901 4.396243 9.450289 0.000000 2.683858 10.204901 4.865754 9.450289 4.396244 5.339194 0.000000 4.098072 3.697787 11.500666 2.876597 10.555357 1.535127 6.661182 0.000000 4.098073 11.500665 3.697787 10.555356 2.876598 6.661181 1.535126 7.869114 0.000000 1.825004 6.173658 8.994246 5.269953 8.061067 1.523594 4.180707 2.515151 5.353963 0.000000 1.825004 8.994245 6.173658 8.061066 5.269954 4.180706 1.523594 5.353963 2.515151 2.838812 0.000000 5.206269 2.336731 12.733945 2.461022 11.930406 2.529067 7.868257 1.531511 9.174049 3.877135 6.674444 0.000000 5.206273 12.733945 2.336729 11.930407 2.461022 7.868257 2.529067 9.174051 1.531512 6.674446 3.877137 10.397317 0.000000 6.535693 1.375862 13.996583 1.208850 13.045906 3.863314 9.146566 2.502262 10.371348 5.017398 7.856202 1.502559 11.666543 0.000000 6.535696 13.996584 1.375862 13.045907 1.208849 9.146566 3.863315 10.371349 2.502263 7.856203 5.017399 11.666543 1.502559 12.873567 0.000000 8.908074 1.470428 16.405414 2.690017 15.473451 6.224243 11.546658 4.926975 12.793625 7.440800 10.278873 3.719026 14.071966 2.427831 15.295432 0.000000 8.908077 16.405414 1.470429 15.473452 2.690018 11.546658 6.224244 12.793627 4.926976 10.278875 7.440802 14.071966 3.719025 15.295433 2.427832 17.715062 0.000000 9.829185 2.349544 17.369859 4.149557 16.577669 7.174053 12.506067 6.047290 13.828470 8.516954 11.328353 4.654682 15.033677 3.647914 16.319308 1.513142 18.720467 0.000000 9.829186 17.369859 2.349545 16.577667 4.149557 12.506066 7.174052 13.828470 6.047290 11.328353 8.516954 15.033675 4.654681 16.319307 3.647914 18.720466 1.513141 19.653701 0.000000 2.844471 4.988266 10.272505 4.827319 9.662980 1.110320 5.458112 2.177867 6.843572 2.175554 4.463104 2.758548 7.951507 4.156010 9.280425 6.387486 11.644030 7.206608 12.535343 0.000000 2.844444 4.991689 10.270829 4.823177 9.664543 1.110329 5.458008 2.177824 6.843255 2.175545 4.462563 2.759392 7.951167 4.155435 9.280451 6.389836 11.642619 7.212083 12.532212 1.770690 0.000000 2.844474 10.272560 4.988282 9.663006 4.827286 5.458143 1.110320 6.843610 2.177868 4.463125 2.175553 7.951550 2.758555 9.280465 4.156003 11.644084 6.387496 12.535366 7.206560 5.634033 5.348704 0.000000 2.844443 10.270770 4.991675 9.664512 4.823216 5.457973 1.110330 6.843215 2.177824 4.462541 2.175544 7.951119 2.759391 9.280406 4.155447 11.642560 6.389831 12.532186 7.212134 5.348636 5.634262 1.770689 0.000000 4.430217 3.999963 11.609719 2.801001 10.546085 2.185671 6.846328 1.109551 7.954320 2.755689 5.474795 2.173280 9.310927 2.733155 10.438936 5.070862 12.858948 6.291350 13.944795 3.102804 2.549999 6.976950 7.196830 0.000000 4.429734 3.996852 11.610341 2.808306 10.543519 2.185636 6.845651 1.109498 7.953622 2.754763 5.474266 2.173297 9.310395 2.734857 10.437945 5.068875 12.859276 6.286300 13.946784 2.550823 3.102734 7.196553 6.975796 1.763483 0.000000 4.430215 11.609663 3.999951 10.546053 2.801065 6.846297 2.185670 7.954282 1.109551 5.474773 2.755685 9.310882 2.173280 10.438892 2.733174 12.858891 5.070859 13.944769 6.291412 6.976885 7.196839 3.102804 2.550003 8.078875 7.883265 0.000000 4.429741 11.610397 3.996864 10.543551 2.808242 6.845682 2.185638 7.953662 1.109498 5.474291 2.754769 9.310439 2.173297 10.437988 2.734837 12.859330 5.068879 13.946812 6.286236 7.196547 6.975866 2.550823 3.102736 7.883344 8.077407 1.763482 0.000000 2.436824 6.395814 9.084244 5.279101 7.999905 2.186361 4.417312 2.783695 5.428026 1.105100 3.009401 4.205154 6.810039 5.178435 7.895203 7.577901 10.311915 8.727460 11.422612 2.547833 3.105540 4.940197 4.609194 3.115991 2.561665 5.321736 5.608613 0.000000 2.436869 6.398425 9.082429 5.275204 8.001884 2.186342 4.417274 2.783591 5.427713 1.105100 3.008681 4.205647 6.809731 5.177892 7.895322 7.579813 10.310399 8.731933 11.419248 3.105531 2.547823 4.610330 4.939647 2.562525 3.114393 5.608639 5.320932 1.780619 0.000000 2.436823 9.084303 6.395830 7.999934 5.279074 4.417347 2.186363 5.428071 2.783699 3.009429 1.105100 6.810086 4.205161 7.895248 5.178432 10.311971 7.577913 11.422635 8.727422 4.940211 4.609249 2.547831 3.105540 5.321804 5.608633 3.115989 2.561677 3.285052 2.759312 0.000000 2.436870 9.082364 6.398414 8.001849 5.275236 4.417234 2.186344 5.427664 2.783590 3.008650 1.105100 6.809677 4.205645 7.895271 5.177900 10.310335 7.579808 11.419222 8.731973 4.610274 4.939631 3.105531 2.547825 5.608614 5.320858 2.562520 3.114399 2.759249 3.282818 1.780619 0.000000 5.305898 2.579831 12.801586 3.164610 12.116930 2.778319 7.964442 2.191722 9.322813 4.193604 6.870706 1.112280 10.475064 2.145089 11.787204 3.981138 14.165901 4.700233 15.069757 3.095037 2.543118 7.891813 8.086601 2.557907 3.106253 9.587090 9.423346 4.763887 4.423220 6.953639 7.175260 0.000000 5.307160 2.573515 12.803732 3.169024 12.115890 2.779729 7.965433 2.191769 9.323584 4.193993 6.871553 1.112261 10.476172 2.145482 11.787749 3.976775 14.167682 4.692105 15.073254 2.543743 3.098608 8.088251 7.892379 3.106277 2.556900 9.424115 9.587400 4.422039 4.764687 7.176457 6.953792 1.762748 0.000000 5.305918 12.801556 2.579795 12.116916 3.164641 7.964435 2.778336 9.322798 2.191722 6.870704 4.193613 10.475043 1.112281 11.787183 2.145093 14.165867 3.981111 15.069753 4.700301 7.891761 8.086647 3.095073 2.543134 9.587117 9.423282 2.557892 3.106254 6.953583 7.175308 4.763901 4.423217 10.581916 10.435501 0.000000 5.307146 12.803763 2.573550 12.115904 3.168995 7.965441 2.779711 9.323602 2.191769 6.871558 4.193985 10.476191 1.112260 11.787770 2.145479 14.167714 3.976801 15.073260 4.692036 8.088209 7.892435 2.543731 3.098575 9.424179 9.587373 3.106276 2.556915 7.176414 6.953854 4.422047 4.764677 10.435541 10.584790 1.762748 0.000000 9.106825 2.088515 16.533025 2.645960 15.524230 6.451092 11.701384 5.088835 12.898078 7.571371 10.392158 4.044798 14.210941 2.681651 15.394525 1.103533 17.815876 2.201824 18.857154 6.791018 6.552111 11.764801 11.899172 4.989261 5.298636 12.992258 12.868798 7.758507 7.549007 10.307348 10.461400 4.198052 4.559357 14.389269 14.279295 0.000000 9.104090 2.088527 16.529411 2.645463 15.516530 6.449124 11.697480 5.085148 12.892952 7.566792 10.387340 4.044984 14.206755 2.681477 15.389062 1.103537 17.811426 2.201827 18.854861 6.551019 6.791549 11.896916 11.760920 5.293501 4.983261 12.863116 12.986070 7.542339 7.753250 10.456572 10.300794 4.563631 4.197900 14.274861 14.387050 1.806458 0.000000 9.106918 16.533096 2.088494 15.524354 2.646280 11.701472 6.451183 12.898181 5.088967 10.392274 7.571499 14.211020 4.044867 15.394620 2.681805 17.815956 1.103532 18.857240 2.201822 11.764807 11.899313 6.791110 6.552146 12.992441 12.868846 4.989397 5.298827 10.307408 10.461607 7.758684 7.549132 14.389377 14.279316 4.198004 4.559434 17.940833 17.844136 0.000000 9.104004 16.529341 2.088547 15.516410 2.645144 11.697394 6.449034 12.892853 5.085019 10.387228 7.566668 14.206677 4.044913 15.388969 2.681323 17.811346 1.103538 18.854778 2.201828 11.896780 11.760920 6.550989 6.791461 12.863071 12.985890 5.293310 4.983128 10.456372 10.300743 7.542223 7.753080 14.274842 14.386942 4.563552 4.197947 17.843975 17.929663 1.806459 0.000000 9.763257 2.596223 17.282908 4.556979 16.575553 7.160865 12.438826 6.153226 13.795810 8.551704 11.319512 4.710698 14.954397 3.908631 16.269773 2.170506 18.652351 1.098832 19.542807 7.240717 7.028949 12.370793 12.492410 6.340649 6.574966 13.998954 13.890249 8.897080 8.724563 11.383055 11.515942 4.494237 4.818045 15.012524 14.912960 2.550578 3.112570 18.852863 18.766862 0.000000 9.760800 2.596254 17.279568 4.556703 16.568546 7.159166 12.435275 6.150276 13.791164 8.547776 11.315225 4.710881 14.950549 3.908531 16.264761 2.170504 18.648235 1.098834 19.540680 7.021785 7.247250 12.493445 12.364095 6.576871 6.329919 13.882180 13.996317 8.713931 8.897561 11.515053 11.373889 4.829331 4.486276 14.905652 15.013659 3.112567 2.550558 18.763174 18.846374 1.761837 0.000000 10.866879 3.335046 18.402074 4.841487 17.557947 8.197652 13.536358 7.004753 14.835038 9.500632 12.327011 5.669269 16.065349 4.540142 17.331516 2.166460 19.740270 1.096492 20.695841 8.253959 8.258836 13.581124 13.578072 7.182779 7.178311 14.928222 14.930136 9.670408 9.674517 12.392007 12.388738 5.744934 5.737814 16.115045 16.118386 2.583912 2.583931 19.862569 19.859678 1.776020 1.776020 0.000000 9.763313 17.282946 2.596189 16.575638 4.557152 12.438878 7.160918 13.795876 6.153309 11.319588 8.551788 14.954441 4.710731 16.269832 3.908718 18.652397 2.170505 19.542858 1.098833 12.370821 12.492460 7.240675 7.029053 13.999045 13.890312 6.340847 6.574986 11.383139 11.516043 8.897126 8.724726 15.012547 14.912999 4.494340 4.817930 18.852826 18.766992 2.550588 3.112570 19.450142 19.369047 20.594576 0.000000 9.760747 17.279528 2.596289 16.568456 4.556530 12.435221 7.159110 13.791097 6.150191 11.315148 8.547690 14.950500 4.710846 16.264698 3.908445 18.648185 2.170505 19.540629 1.098834 12.493396 12.364069 7.021684 7.247294 13.882114 13.996222 6.576848 6.329719 11.514954 11.373807 8.713770 8.897516 14.905611 15.013634 4.829446 4.486175 18.763039 18.846406 3.112567 2.550548 19.368946 19.447758 20.591943 1.761838 0.000000 10.866881 18.402074 3.335047 17.557946 4.841488 13.536357 8.197652 14.835038 7.004753 12.327011 9.500633 16.065348 5.669268 17.331515 4.540142 19.740269 2.166459 20.695842 1.096492 13.581097 13.578102 8.253918 8.258880 14.928253 14.930105 7.182833 7.178256 12.391981 12.388769 9.670376 9.674553 16.115054 16.118377 5.744984 5.737764 19.862482 19.859763 2.583898 2.583946 20.594523 20.591997 21.732068 1.776021 1.776019 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4984672 0.0468390 0.0461370</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-10.02066 -10.02065 -9.95181 -9.95181 -9.91347 -9.91346 -9.91015 -9.91015 -9.89800 -9.89800 -9.89597 -9.89597 -9.89032 -9.89032 -7.66237 -5.68584 -5.68062 -5.67078 -1.02413 -1.02412 -0.94047 -0.94047 -0.75684 -0.74225 -0.72684 -0.71169 -0.69877 -0.67925 -0.64068 -0.60491 -0.57968 -0.56183 -0.53606 -0.52550 -0.52191 -0.50040 -0.49818 -0.44920 -0.44884 -0.44837 -0.44744 -0.43092 -0.42718 -0.40390 -0.40290 -0.40266 -0.39642 -0.39270 -0.36976 -0.36217 -0.36157 -0.35871 -0.35498 -0.35351 -0.34948 -0.34553 -0.32465 -0.32240 -0.32013 -0.31199 -0.31066 -0.30861 -0.30683 -0.30055 -0.29560 -0.28759 -0.28552 -0.27250 -0.26566 -0.25301 -0.25300 -0.22736 -0.22710 -0.17656</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.03177 -0.03176 0.02329 0.05468 0.06812 0.06927 0.08189 0.08412 0.09001 0.09503 0.09568 0.10905 0.11035 0.11924 0.12016 0.13493 0.13741 0.13786 0.14399 0.14426 0.15727 0.16052 0.16189 0.16387 0.16569 0.17297 0.17654 0.17750 0.18568 0.18836 0.18962 0.19509 0.19583 0.20097 0.20444 0.20533 0.21252 0.21756 0.22169 0.22594 0.23284 0.23720 0.24113 0.25274 0.25304 0.25385 0.25886 0.27116 0.27377 0.27384 0.27384 0.27797 0.28648 0.29046 0.29485 0.29924 0.30475 0.30625 0.30998 0.31105 0.31807 0.32447 0.34478 0.34510 0.35918 0.37434 0.37465 0.39246 0.40328 0.40619 0.41549 0.43443 0.44159 0.44190 0.44220 0.45925 0.46784 0.46841 0.47819 0.48282 0.49492 0.50586 0.51183 0.54177 0.56237 0.56597 0.56635 0.60787 0.60848 0.63905 0.66140 0.67148 0.69058 0.74036 0.74845 0.77871 0.78456 0.80738 0.82859 0.83584 0.83647 0.84036 0.85297 0.86547 0.87112 0.88546 0.88825 0.91480 0.92091 0.93832 0.94603 0.94946 0.97209 0.97971 0.98036 0.99222 1.01786 1.02030 1.02257 1.03393 1.03564 1.06331 1.06397 1.07111 1.08353 1.08612 1.09640 1.10393 1.10928 1.11874 1.13589 1.14442 1.15467 1.16254 1.17303 1.19314 1.22666 1.24069 1.27037 1.27173 1.33397 1.36894 1.45254 1.47921 1.64379 1.64387 1.74488 1.74896 5.16899 5.17955 5.36891 7.42478 22.41088 22.42511 22.49252 22.49383 22.52011 22.54027 22.59286 22.60415 22.62576 22.62651 22.66394 22.67192 22.67552 22.67804 41.51351 41.51371 41.55372 41.55438 191.67493</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <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="250">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</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8048</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.6557 -135.3936 -120.6791</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0018 -0.1153 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.2538 -20.4841 -5.7696 0.0018 -0.1153 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0025 -1.7111 0.0038 -0.0152 -108.3102 0.0443 -0.0047 7.7264 0.0092 -1.1283</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21540.4441 -649.2580 -199.6285 -0.2664 -27.8259 -0.6112 0.0780 -30.6077 0.0471 -5170.8630 -4484.4827 -122.6562 0.2426 -13.1378 -0.1765</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.000094"
                                 y3="-1.220707"
                                 z3="0.000358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.716373"
                                 y3="-0.334436"
                                 z3="-0.013425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.716486"
                                 y3="-0.333805"
                                 z3="0.013568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.50345"
                                 y3="1.655354"
                                 z3="-0.031069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.503406"
                                 y3="1.655899"
                                 z3="0.030076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.777182"
                                 y3="-0.739025"
                                 z3="-0.007779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.777327"
                                 y3="-0.738787"
                                 z3="0.008133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.98284"
                                 y3="0.228893"
                                 z3="-0.01009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.982907"
                                 y3="0.229228"
                                 z3="0.010033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.437302"
                                 y3="0.016168"
                                 z3="-0.003823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.437384"
                                 y3="0.016293"
                                 z3="0.003896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.324931"
                                 y3="-0.528016"
                                 z3="-0.014306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.325059"
                                 y3="-0.527573"
                                 z3="0.014489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.527788"
                                 y3="0.402814"
                                 z3="-0.02059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.527843"
                                 y3="0.403355"
                                 z3="0.020297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.983641"
                                 y3="0.461626"
                                 z3="-0.02014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.983691"
                                 y3="0.462359"
                                 z3="0.019844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-10.133334"
                                 y3="-0.54023"
                                 z3="-0.011784">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="10.133462"
                                 y3="-0.539411"
                                 z3="0.01189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.82767"
                                 y3="-1.399489"
                                 z3="0.881084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8232"
                                 y3="-1.398075"
                                 z3="-0.897928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.827852"
                                 y3="-1.399606"
                                 z3="-0.880464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.823415"
                                 y3="-1.397474"
                                 z3="0.898548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.934668"
                                 y3="0.89366"
                                 z3="-0.893593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.939044"
                                 y3="0.892035"
                                 z3="0.874907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.934711"
                                 y3="0.894326"
                                 z3="0.893286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.93903"
                                 y3="0.892031"
                                 z3="-0.875214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.343744"
                                 y3="0.651362"
                                 z3="0.895745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.33847"
                                 y3="0.651317"
                                 z3="-0.902857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.343724"
                                 y3="0.65106"
                                 z3="-0.895963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.338545"
                                 y3="0.651851"
                                 z3="0.902639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.401624"
                                 y3="-1.193798"
                                 z3="-0.896304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.408981"
                                 y3="-1.192471"
                                 z3="0.867861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.401864"
                                 y3="-1.192983"
                                 z3="0.896755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.409103"
                                 y3="-1.192386"
                                 z3="-0.86741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.985361"
                                 y3="1.103565"
                                 z3="-0.919797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.985348"
                                 y3="1.118502"
                                 z3="0.868652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.985409"
                                 y3="1.104711"
                                 z3="0.919206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.985299"
                                 y3="1.118827"
                                 z3="-0.86925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-10.094484"
                                 y3="-1.192638"
                                 z3="-0.900834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-10.095057"
                                 y3="-1.177186"
                                 z3="0.888425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-11.099063"
                                 y3="-0.002471"
                                 z3="-0.016739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="10.094711"
                                 y3="-1.19141"
                                 z3="0.901245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="10.095186"
                                 y3="-1.176787"
                                 z3="-0.888021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="11.099149"
                                 y3="-0.001574"
                                 z3="0.016544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21239999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O4S/c1-3-17-13(15)9-5-7-11-19-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,8,9,6,7,12,13,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s2;s3;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.693887 11.939418 6.539071 13.027001 5.156399 10.516436 7.677825 14.430028 4.109621 15.552774 2.709665 18.000992 1.105188 19.209629 2.201009 12.204582 12.073785 6.652578 6.886632 12.921952 13.043471 5.354005 5.051366 10.489178 10.334404 7.655925 7.863238 14.571634 14.681790 4.615652 4.258038 17.970737 18.054486 1.788512 0.000000 10.134764 2.679443 17.855093 4.665091 16.866259 7.385541 12.911844 6.337694 14.178304 8.787073 11.630306 4.896559 15.460997 4.005198 16.724157 2.178574 19.171944 1.103429 20.259061 7.484959 7.274186 12.924009 13.044226 6.503539 6.737104 14.296594 14.187531 9.121595 8.948070 11.585847 11.720444 4.692862 5.008215 15.600261 15.503623 2.550110 3.114905 19.303696 19.219313 0.000000 10.134231 2.679869 17.852947 4.665661 16.860371 7.385558 12.909895 6.335897 14.175283 8.785041 11.627725 4.898005 15.458517 4.006010 16.720424 2.178633 19.168755 1.103428 20.257543 7.270790 7.491312 13.045306 12.920354 6.739020 6.494487 14.181875 14.295024 8.940310 9.123044 11.720591 11.578982 5.021340 4.686146 15.496932 15.603274 3.114950 2.549908 19.216457 19.298215 1.789326 0.000000 11.165826 3.398941 18.818490 4.885514 17.680477 8.354418 13.895934 7.119987 15.083773 9.661788 12.536478 5.798000 16.432543 4.589207 17.631616 2.165735 20.088166 1.105370 21.239332 8.436450 8.438845 14.023443 14.022096 7.273272 7.270561 15.087967 15.089114 9.819694 9.822516 12.490920 12.488694 5.886740 5.880106 16.569019 16.572841 2.550797 2.551135 20.136729 20.133695 1.790894 1.790895 0.000000 10.134779 17.855133 2.679443 16.866304 4.665145 12.911879 7.385569 14.178336 6.337714 11.630336 8.787098 15.461038 4.896591 16.724199 4.005234 19.171985 2.178574 20.259108 1.103429 12.924072 13.044239 7.484990 7.274216 14.296588 14.187590 6.503534 6.737131 11.585943 11.720412 9.121646 8.948076 15.600243 15.503728 4.692849 5.008300 19.303685 19.219402 2.550106 3.114906 20.269462 20.189778 21.246937 0.000000 10.134201 17.852902 2.679869 16.860311 4.665608 12.909853 7.385526 14.175242 6.335877 11.627691 8.785015 15.458470 4.897970 16.720372 4.005974 19.168705 2.178633 20.257493 1.103428 13.045288 12.920285 7.270753 7.491274 14.181804 14.295018 6.738992 6.494492 11.720625 11.578889 8.940312 9.123001 15.496821 15.603287 5.021251 4.686154 19.216354 19.298213 3.114949 2.549911 20.189680 20.268243 21.244631 1.789326 0.000000 11.165822 18.818490 3.398941 17.680474 4.885515 13.895934 8.354417 15.083773 7.119987 12.536480 9.661790 16.432544 5.798000 17.631615 4.589207 20.088165 2.165735 21.239334 1.105370 14.023476 14.022064 8.436438 8.438853 15.087924 15.089154 7.273272 7.270561 12.490993 12.488632 9.819721 9.822501 16.568953 16.572910 5.886704 5.880139 20.136673 20.133745 2.550796 2.551136 21.246889 21.244685 22.198237 1.790894 1.790895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2637958 0.0451175 0.0443851</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= 214 214 214 214 214 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="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= 14535 NPrTT= 71352 LenC2= 9435 LenP2D= 28674.</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= 250 RedAO= T EigKep= 3.08D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 211 211 211 211 211 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">-1246.36804926642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.37312755117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005078284750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.71608831686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342960765683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.49297193224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.223116384611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.84223595857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349264026324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87556877975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033332821181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87642911626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000860336509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87646850366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039387397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87655522253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086718871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87655573848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87655573944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87655594948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87655601832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87655601857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.87655601858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1246.87655602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.242566135926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.743003623623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.846108012583e+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=      209140 IEndB=      209140 NGot=   402653184 MDV=   402523435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523435 LenY=   402460494</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">2.99254934e-05 -7.10072461e-01 2.94484111e-04</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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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">0.000001268 -0.023318634 0.000006865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003123675 -0.018809351 0.000169951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003125589 -0.018809007 -0.000156642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610697 0.068442290 -0.000569116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003616119 0.068442627 0.000520743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008907855 0.001286941 -0.000026491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008906942 0.001287625 0.000027126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025380 0.001531985 -0.000087881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024944 0.001532338 0.000085597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005923176 0.009504908 -0.000018746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005922210 0.009505611 0.000012357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009914426 -0.002265755 0.000060435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009914832 -0.002266594 -0.000057667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188265 -0.055499623 0.000442207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183993 -0.055500437 -0.000403033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110386 -0.001144924 -0.000010481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110197 -0.001144970 0.000008755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007766017 -0.003672725 0.000045047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007766229 -0.003672754 -0.000042302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001266644 0.001852049 0.000125023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257098 0.001857146 -0.000110298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266520 0.001852008 -0.000126617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257165 0.001856992 0.000108727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126614 -0.001836210 0.000462807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135613 -0.001817419 -0.000410161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126478 -0.001836669 -0.000461198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135620 -0.001817208 0.000411619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000988465 -0.000893180 0.001483983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976425 -0.000900711 -0.001496673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988655 -0.000893899 -0.001483213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000976645 -0.000900137 0.001497269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151626 0.003146926 0.001702163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185419 0.003163166 -0.001771247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001151789 0.003146246 -0.001705088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001184953 0.003164219 0.001768310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003686934 0.002537254 0.000826008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669374 0.002529443 -0.000870467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003687851 0.002538780 -0.000826209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003667959 0.002528775 0.000870210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160413 0.000065719 -0.003949631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168146 0.000146574 0.003944841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005415891 0.002433814 -0.000020234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159778 0.000067171 0.003949035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001168654 0.000145266 -0.003944916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005415766 0.002434334 0.000019231</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068442627</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011524738</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89356318372</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360525177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042068048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360481336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000438411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360541565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000602293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360543717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360544276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360544293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360544293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360544292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1246.89360544</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.241599415364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.690061189068e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.820268577017e+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=      209140 IEndB=      209140 NGot=   402653184 MDV=   402523435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523435 LenY=   402460494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-88.062313 -18.801397 -18.801397 -18.758296 -18.758296 -10.025625 -10.025624 -9.955621 -9.955621 -9.918839 -9.918832 -9.914066 -9.914066 -9.900602 -9.900598 -9.899162 -9.899161 -9.896194 -9.896194 -7.663213 -5.686656 -5.682244 -5.671787 -1.003081 -1.003081 -0.926059 -0.926059 -0.745622 -0.737432 -0.718217 -0.707202 -0.695474 -0.676354 -0.638712 -0.602619 -0.579087 -0.561864 -0.540246 -0.524681 -0.519925 -0.500381 -0.498829 -0.443677 -0.443367 -0.442984 -0.441805 -0.428679 -0.426067 -0.402324 -0.401212 -0.400876 -0.395113 -0.383353 -0.367046 -0.359769 -0.359490 -0.358297 -0.353467 -0.350831 -0.349560 -0.345302 -0.327860 -0.325476 -0.322786 -0.310311 -0.308456 -0.307759 -0.302392 -0.300748 -0.297656 -0.289464 -0.287232 -0.277568 -0.262610 -0.253660 -0.253651 -0.224835 -0.224717 -0.177347 -0.042907 -0.042904 0.006977 0.033175 0.055917 0.057041 0.079925 0.080721 0.085491 0.091045 0.091855 0.105083 0.107247 0.116519 0.119963 0.132200 0.137179 0.141260 0.142128 0.149063 0.153704 0.156281 0.158883 0.160396 0.161944 0.170680 0.172092 0.174195 0.178905 0.181634 0.184170 0.187641 0.187749 0.195406 0.197859 0.198732 0.204560 0.207841 0.209922 0.214293 0.223662 0.236182 0.239726 0.251042 0.253417 0.253944 0.254166 0.261799 0.266969 0.269552 0.269598 0.275982 0.282006 0.284581 0.292189 0.296471 0.302241 0.302464 0.302858 0.306805 0.315928 0.323939 0.336807 0.337944 0.365546 0.369722 0.370261 0.387811 0.395301 0.403327 0.403955 0.425058 0.435452 0.442887 0.444291 0.449415 0.459056 0.461727 0.468578 0.473827 0.486508 0.501708 0.502095 0.507354 0.521677 0.544235 0.567068 0.594346 0.604688 0.634000 0.663804 0.664986 0.678366 0.726572 0.735700 0.772357 0.777894 0.801704 0.816514 0.832960 0.833517 0.842485 0.846188 0.861729 0.869425 0.883804 0.887356 0.907067 0.912055 0.921781 0.943212 0.947240 0.969798 0.977422 0.978463 0.998645 1.010930 1.015635 1.028524 1.032026 1.033310 1.060672 1.062078 1.062294 1.073348 1.075843 1.082331 1.084952 1.106594 1.117390 1.131018 1.140833 1.156263 1.158404 1.163668 1.176576 1.213950 1.224759 1.257806 1.257862 1.327860 1.356807 1.464606 1.486492 1.647100 1.647127 1.727621 1.731219 5.163507 5.169989 5.325107 7.410240 22.396934 22.409541 22.488709 22.489929 22.515951 22.535302 22.587724 22.600135 22.615825 22.616631 22.656140 22.663776 22.670682 22.671461 41.508399 41.508649 41.541451 41.541768 191.652213</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">121.096328 29.115757 29.115759 29.117152 29.117152 15.957178 15.957321 15.959825 15.959831 15.957332 15.958085 15.955831 15.955851 15.957818 15.958211 15.958009 15.958156 15.956607 15.956608 18.392867 17.452736 17.459861 17.473807 2.485794 2.485820 2.814217 2.814235 1.445986 1.393037 1.574354 1.501099 1.548113 1.467919 1.684133 1.556454 1.663343 1.546164 1.625069 1.299937 1.482448 1.698397 1.742040 1.012354 1.466687 1.038992 1.489232 0.957465 0.942410 0.987180 2.109490 2.074366 1.027220 1.417581 1.276214 1.442825 1.288493 1.277540 1.310694 1.256267 1.436113 1.318785 1.110269 1.545410 1.121712 1.393132 1.281772 1.377080 1.279999 2.027415 2.117955 1.074876 1.069013 1.793731 1.735925 2.244733 2.244914 2.426149 2.423123 1.825951 2.252300 2.252488 1.735978 2.277676 2.180553 2.096807 1.346554 1.162833 0.985884 1.112654 1.078369 1.152989 1.110447 1.103580 1.178678 1.131227 1.229497 1.253073 1.286852 1.273112 1.416406 1.227191 1.076498 1.132067 1.115246 1.160639 1.157387 1.744129 1.591977 1.013311 1.088378 1.192437 1.360827 1.343009 1.540402 1.664007 1.647759 1.623681 1.397014 1.569894 1.306959 1.656849 1.722109 1.461752 1.583804 0.986245 0.985641 1.766097 1.844643 1.449555 1.452619 1.541499 1.461798 1.563473 1.035827 1.071622 1.163303 1.594741 1.727431 1.191135 1.697022 1.176785 1.717215 1.705920 1.860992 1.444343 2.019897 2.439223 2.247858 1.246894 2.121355 2.473660 2.310486 1.304769 1.223922 2.563270 2.551081 2.470202 2.704094 2.381018 1.121521 2.163276 2.723179 3.201279 2.773292 2.203229 1.702833 2.503866 2.220748 2.682613 2.482778 2.418567 2.510641 2.684084 2.621045 2.433176 2.478595 2.736728 2.748916 2.688775 2.684476 2.474439 2.893221 3.005600 2.950901 2.752869 3.045984 2.817898 2.843148 2.880685 3.099923 3.089741 3.081892 3.132540 3.107306 2.449009 2.847403 3.078344 2.735363 2.750270 2.534133 2.738948 2.461532 2.459020 2.633529 2.633905 2.611186 2.635915 2.526161 2.634780 2.624881 2.772262 2.754599 2.774127 2.548249 2.716258 2.883650 2.840534 2.648895 2.634067 2.856548 2.839134 2.838219 2.828208 5.068412 5.068477 5.306068 5.300473 13.843362 13.889283 13.868902 29.726663 57.405928 57.405467 57.405724 57.405072 57.410511 57.412448 57.404350 57.403296 57.382673 57.383782 57.388030 57.386633 57.371778 57.371812 105.850296 105.850262 105.841756 105.841692 495.168263</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.241599415364D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2075.699S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 22:34:12 2018</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 O O O O C C C C C C C C C C C C C C H H H H H H H H 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">0.196835 -0.253503 -0.253503 -0.209560 -0.209560 -0.330772 -0.330772 -0.370560 -0.370560 -0.696255 -0.696255 -0.523340 -0.523340 0.225637 0.225637 -0.231010 -0.231010 -0.682246 -0.682246 0.211894 0.211918 0.211894 0.211918 0.214024 0.213629 0.214022 0.213632 0.253545 0.253549 0.253546 0.253548 0.245854 0.245926 0.245853 0.245926 0.224706 0.224721 0.224701 0.224727 0.231004 0.230995 0.211427 0.231005 0.230993 0.211428</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S O O O O C C C C C C C C C C C C C C H H H H H H H H 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">0.150167 -0.266122 -0.266122 -0.241261 -0.241261 -0.328564 -0.328564 -0.358935 -0.358935 -0.667587 -0.667587 -0.510717 -0.510716 0.238983 0.238983 -0.226475 -0.226475 -0.672635 -0.672635 0.208374 0.208336 0.208374 0.208336 0.213945 0.213444 0.213941 0.213448 0.249479 0.249512 0.249478 0.249513 0.244794 0.244944 0.244796 0.244943 0.227326 0.227347 0.227324 0.227349 0.229707 0.229705 0.211315 0.229707 0.229705 0.211315</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">2.18737101e-05 -6.10301348e-01 1.51042262e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 -1.5512 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5512</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.3343 -137.5185 -120.9350</array>
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                        x3="11.0991491"
                        y3="-0.0015742"
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
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                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
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                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.21239999999983</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O4S/c1-3-17-13(15)9-5-7-11-19-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,8,9,6,7,12,13,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s2;s3;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264838</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H26O4S)]</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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                        y3="-1.22071"
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                        x3="-7.71637"
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                        z3="-0.01343"/>
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                        id="a3"
                        x3="7.71649"
                        y3="-0.33381"
                        z3="0.01357"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.50345"
                        y3="1.65535"
                        z3="-0.03107"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.50341"
                        y3="1.6559"
                        z3="0.03008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.77718"
                        y3="-0.73903"
                        z3="-0.00778"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.77733"
                        y3="-0.73879"
                        z3="0.00813"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.98284"
                        y3="0.22889"
                        z3="-0.01009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.98291"
                        y3="0.22923"
                        z3="0.01003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4373"
                        y3="0.01617"
                        z3="-0.00382"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43738"
                        y3="0.01629"
                        z3="0.0039"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.32493"
                        y3="-0.52802"
                        z3="-0.01431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.32506"
                        y3="-0.52757"
                        z3="0.01449"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.52779"
                        y3="0.40281"
                        z3="-0.02059"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.52784"
                        y3="0.40336"
                        z3="0.0203"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.98364"
                        y3="0.46163"
                        z3="-0.02014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.98369"
                        y3="0.46236"
                        z3="0.01984"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-10.13333"
                        y3="-0.54023"
                        z3="-0.01178"/>
                  <atom elementType="C"
                        id="a19"
                        x3="10.13346"
                        y3="-0.53941"
                        z3="0.01189"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.82767"
                        y3="-1.39949"
                        z3="0.88108"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8232"
                        y3="-1.39808"
                        z3="-0.89793"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.82785"
                        y3="-1.39961"
                        z3="-0.88046"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.82342"
                        y3="-1.39747"
                        z3="0.89855"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.93467"
                        y3="0.89366"
                        z3="-0.89359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.93904"
                        y3="0.89204"
                        z3="0.87491"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.93471"
                        y3="0.89433"
                        z3="0.89329"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.93903"
                        y3="0.89203"
                        z3="-0.87521"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.34374"
                        y3="0.65136"
                        z3="0.89575"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33847"
                        y3="0.65132"
                        z3="-0.90286"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.34372"
                        y3="0.65106"
                        z3="-0.89596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.33855"
                        y3="0.65185"
                        z3="0.90264"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.40162"
                        y3="-1.1938"
                        z3="-0.8963"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.40898"
                        y3="-1.19247"
                        z3="0.86786"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.40186"
                        y3="-1.19298"
                        z3="0.89676"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4091"
                        y3="-1.19239"
                        z3="-0.86741"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.98536"
                        y3="1.10357"
                        z3="-0.9198"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.98535"
                        y3="1.1185"
                        z3="0.86865"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.98541"
                        y3="1.10471"
                        z3="0.91921"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.9853"
                        y3="1.11883"
                        z3="-0.86925"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-10.09448"
                        y3="-1.19264"
                        z3="-0.90083"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-10.09506"
                        y3="-1.17719"
                        z3="0.88843"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-11.09906"
                        y3="-0.00247"
                        z3="-0.01674"/>
                  <atom elementType="H"
                        id="a43"
                        x3="10.09471"
                        y3="-1.19141"
                        z3="0.90125"/>
                  <atom elementType="H"
                        id="a44"
                        x3="10.09519"
                        y3="-1.17679"
                        z3="-0.88802"/>
                  <atom elementType="H"
                        id="a45"
                        x3="11.09915"
                        y3="-0.00157"
                        z3="0.01654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C14H26O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.21239999999983</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/C14H26O4S/c1-3-17-13(15)9-5-7-11-19-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,8,9,6,7,12,13,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s2;s3;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-8275.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=000264838-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264838</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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000042 0.000013 0.050064 0.011780</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">-1.287777e-07</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">1381.2995658471</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">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="0.000094"
                                 y3="-1.220707"
                                 z3="0.000358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.716373"
                                 y3="-0.334436"
                                 z3="-0.013425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.716486"
                                 y3="-0.333805"
                                 z3="0.013568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.50345"
                                 y3="1.655354"
                                 z3="-0.031069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.503406"
                                 y3="1.655899"
                                 z3="0.030076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.777182"
                                 y3="-0.739025"
                                 z3="-0.007779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.777327"
                                 y3="-0.738787"
                                 z3="0.008133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.98284"
                                 y3="0.228893"
                                 z3="-0.01009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.982907"
                                 y3="0.229228"
                                 z3="0.010033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.437302"
                                 y3="0.016168"
                                 z3="-0.003823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.437384"
                                 y3="0.016293"
                                 z3="0.003896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.324931"
                                 y3="-0.528016"
                                 z3="-0.014306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.325059"
                                 y3="-0.527573"
                                 z3="0.014489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.527788"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="6.527843"
                                 y3="0.403355"
                                 z3="0.020297">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.983641"
                                 y3="0.461626"
                                 z3="-0.02014">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.983691"
                                 y3="0.462359"
                                 z3="0.019844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-10.133334"
                                 y3="-0.54023"
                                 z3="-0.011784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="10.133462"
                                 y3="-0.539411"
                                 z3="0.01189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.82767"
                                 y3="-1.399489"
                                 z3="0.881084">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8232"
                                 y3="-1.398075"
                                 z3="-0.897928">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.827852"
                                 y3="-1.399606"
                                 z3="-0.880464">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.823415"
                                 y3="-1.397474"
                                 z3="0.898548">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.934668"
                                 y3="0.89366"
                                 z3="-0.893593">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.939044"
                                 y3="0.892035"
                                 z3="0.874907">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.934711"
                                 y3="0.894326"
                                 z3="0.893286">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="3.93903"
                                 y3="0.892031"
                                 z3="-0.875214">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.343744"
                                 y3="0.651362"
                                 z3="0.895745">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.33847"
                                 y3="0.651317"
                                 z3="-0.902857">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="1.343724"
                                 y3="0.65106"
                                 z3="-0.895963">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.338545"
                                 y3="0.651851"
                                 z3="0.902639">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.401624"
                                 y3="-1.193798"
                                 z3="-0.896304">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.408981"
                                 y3="-1.192471"
                                 z3="0.867861">
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                           <atom elementType="H"
                                 id="a34"
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                                 y3="-1.192983"
                                 z3="0.896755">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.409103"
                                 y3="-1.192386"
                                 z3="-0.86741">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a36"
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                                 z3="-0.919797">
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                           <atom elementType="H"
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                                 y3="1.118502"
                                 z3="0.868652">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.985409"
                                 y3="1.104711"
                                 z3="0.919206">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.985299"
                                 y3="1.118827"
                                 z3="-0.86925">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-10.094484"
                                 y3="-1.192638"
                                 z3="-0.900834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-10.095057"
                                 y3="-1.177186"
                                 z3="0.888425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-11.099063"
                                 y3="-0.002471"
                                 z3="-0.016739">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="10.094711"
                                 y3="-1.19141"
                                 z3="0.901245">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="10.095186"
                                 y3="-1.176787"
                                 z3="-0.888021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="11.099149"
                                 y3="-0.001574"
                                 z3="0.016544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21239999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O4S/c1-3-17-13(15)9-5-7-11-19-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,8,9,6,7,12,13,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s2;s3;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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12.276810 2.810467 8.243822 2.196577 9.537539 4.242037 7.005730 1.107603 10.788417 2.141497 12.072812 4.037670 14.512291 4.849609 15.579689 2.589633 3.137921 8.422883 8.235005 3.102944 2.550672 9.573920 9.734925 4.463928 4.806668 7.218636 6.995130 1.764181 0.000000 5.475711 13.177772 2.622152 12.276416 3.175005 8.241423 2.807871 9.535028 2.195996 7.003376 4.239888 10.785933 1.107729 12.070820 2.141098 14.509348 4.042105 15.575426 4.857794 8.232139 8.421082 3.134763 2.586546 9.732947 9.570807 2.551354 3.102747 6.993199 7.216103 4.804460 4.462511 10.951275 10.810884 0.000000 5.478248 13.181179 2.614823 12.276726 3.180520 8.243771 2.810440 9.537485 2.196572 7.005687 4.242008 10.788358 1.107604 12.072743 2.141493 14.512226 4.037707 15.579626 4.849651 8.422859 8.234929 2.589588 3.137906 9.573836 9.734903 3.102942 2.550680 7.218661 6.995015 4.463901 4.806634 10.810766 10.956373 1.764180 0.000000 9.326700 2.121247 16.789547 2.693360 15.527693 6.539755 11.942200 5.159247 13.030926 7.680797 10.519933 4.108615 14.433351 2.709112 15.557428 1.105202 18.005024 2.200998 19.211892 6.886625 6.650632 12.075571 12.206915 5.055121 5.360133 13.048345 12.926199 7.867337 7.660271 10.339020 10.493253 4.256947 4.610639 14.682174 14.576513 0.000000 9.325449 2.121176 16.786650 2.693980 15.520744 6.539103 11.939453 5.156421 13.027036 7.677848 10.516464 4.109658 14.430070 2.709716 15.552821 1.105188 18.001038 2.201007 19.209675 6.652626 6.886656 12.204588 12.073852 5.354011 5.051387 12.922027 13.043462 7.655917 7.863285 10.489142 10.334490 4.615721 4.258051 14.571741 14.681769 1.788511 0.000000 9.326722 16.789594 2.121244 15.527749 2.693455 11.942245 6.539788 13.030968 5.159272 10.519972 7.680829 14.433401 4.108653 15.557479 2.709164 18.005074 1.105202 19.211947 2.200996 12.075649 12.206931 6.886648 6.650679 13.048340 12.926279 5.055144 5.360142 10.339124 10.493234 7.867400 7.660280 14.682164 14.576630 4.256959 4.610707 18.064620 17.970833 0.000000 9.325425 16.786609 2.121177 15.520688 2.693887 11.939418 6.539071 13.027001 5.156399 10.516436 7.677824 14.430028 4.109621 15.552774 2.709665 18.000992 1.105188 19.209629 2.201009 12.204582 12.073784 6.652577 6.886632 12.921952 13.043472 5.354005 5.051366 10.489178 10.334404 7.655925 7.863237 14.571634 14.681790 4.615652 4.258038 17.970738 18.054486 1.788512 0.000000 10.134764 2.679443 17.855094 4.665091 16.866259 7.385541 12.911844 6.337694 14.178305 8.787072 11.630307 4.896559 15.460997 4.005199 16.724157 2.178574 19.171944 1.103429 20.259061 7.484959 7.274186 12.924009 13.044227 6.503539 6.737103 14.296594 14.187530 9.121594 8.948070 11.585847 11.720444 4.692862 5.008215 15.600261 15.503623 2.550110 3.114905 19.303696 19.219313 0.000000 10.134231 2.679869 17.852947 4.665661 16.860371 7.385558 12.909895 6.335896 14.175283 8.785040 11.627725 4.898004 15.458517 4.006010 16.720423 2.178633 19.168755 1.103428 20.257543 7.270790 7.491312 13.045306 12.920354 6.739020 6.494486 14.181875 14.295023 8.940309 9.123044 11.720590 11.578982 5.021339 4.686146 15.496931 15.603274 3.114951 2.549908 19.216456 19.298214 1.789326 0.000000 11.165826 3.398942 18.818491 4.885514 17.680478 8.354418 13.895934 7.119986 15.083773 9.661788 12.536478 5.798000 16.432544 4.589208 17.631616 2.165735 20.088166 1.105370 21.239332 8.436450 8.438845 14.023444 14.022096 7.273272 7.270560 15.087967 15.089114 9.819693 9.822516 12.490920 12.488694 5.886740 5.880106 16.569019 16.572842 2.550797 2.551135 20.136729 20.133695 1.790894 1.790895 0.000000 10.134779 17.855132 2.679442 16.866304 4.665145 12.911878 7.385569 14.178337 6.337714 11.630336 8.787098 15.461038 4.896590 16.724198 4.005233 19.171985 2.178574 20.259108 1.103429 12.924072 13.044239 7.484990 7.274216 14.296588 14.187590 6.503534 6.737132 11.585944 11.720412 9.121646 8.948076 15.600243 15.503728 4.692849 5.008299 19.303685 19.219402 2.550107 3.114907 20.269462 20.189777 21.246937 0.000000 10.134201 17.852902 2.679868 16.860312 4.665608 12.909854 7.385526 14.175243 6.335877 11.627692 8.785015 15.458470 4.897970 16.720372 4.005974 19.168705 2.178633 20.257493 1.103428 13.045288 12.920285 7.270753 7.491274 14.181805 14.295018 6.738992 6.494492 11.720626 11.578889 8.940312 9.123001 15.496822 15.603287 5.021251 4.686154 19.216355 19.298213 3.114949 2.549911 20.189680 20.268243 21.244631 1.789326 0.000000 11.165821 18.818490 3.398940 17.680474 4.885515 13.895934 8.354417 15.083773 7.119987 12.536480 9.661790 16.432544 5.797999 17.631614 4.589207 20.088165 2.165735 21.239333 1.105369 14.023476 14.022064 8.436437 8.438853 15.087924 15.089154 7.273272 7.270562 12.490993 12.488632 9.819721 9.822501 16.568953 16.572910 5.886704 5.880139 20.136673 20.133745 2.550796 2.551135 21.246889 21.244684 22.198237 1.790894 1.790895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H26O4S</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="0.000002"
                                 y3="1.149655"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.716441"
                                 y3="0.263069"
                                 z3="-0.003836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.71644"
                                 y3="0.263069"
                                 z3="0.003835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.503479"
                                 y3="-1.726677"
                                 z3="0.01599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.503482"
                                 y3="-1.726679"
                                 z3="-0.015939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.777266"
                                 y3="0.667859"
                                 z3="0.001722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.777265"
                                 y3="0.66785"
                                 z3="-0.001714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.982886"
                                 y3="-0.300108"
                                 z3="0.001061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.982886"
                                 y3="-0.300116"
                                 z3="-0.001169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.437349"
                                 y3="-0.087279"
                                 z3="0.00057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.437347"
                                 y3="-0.087285"
                                 z3="-0.000692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.325014"
                                 y3="0.456745"
                                 z3="0.002469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.325013"
                                 y3="0.456741"
                                 z3="-0.002405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.527844"
                                 y3="-0.474135"
                                 z3="0.005798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.527846"
                                 y3="-0.474137"
                                 z3="-0.005764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.983688"
                                 y3="-0.533046"
                                 z3="-0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.983689"
                                 y3="-0.533042"
                                 z3="0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-10.1334"
                                 y3="0.468765"
                                 z3="-0.01085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="10.133398"
                                 y3="0.468772"
                                 z3="0.010998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.825784"
                                 y3="1.328563"
                                 z3="-0.887072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.82531"
                                 y3="1.326665"
                                 z3="0.891945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.825767"
                                 y3="1.328429"
                                 z3="0.887174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.825326"
                                 y3="1.326781"
                                 z3="-0.891844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.936672"
                                 y3="-0.965114"
                                 z3="0.884489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.937075"
                                 y3="-0.963008"
                                 z3="-0.884016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.936701"
                                 y3="-0.964975"
                                 z3="-0.884709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.937048"
                                 y3="-0.963162"
                                 z3="0.883796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.341745"
                                 y3="-0.722224"
                                 z3="-0.898959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.340511"
                                 y3="-0.722669"
                                 z3="0.899651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.341692"
                                 y3="-0.722301"
                                 z3="0.898781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.340553"
                                 y3="-0.722603"
                                 z3="-0.899828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.403716"
                                 y3="1.122284"
                                 z3="0.884473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.40711"
                                 y3="1.121437"
                                 z3="-0.879704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.403773"
                                 y3="1.122394"
                                 z3="-0.884315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.407049"
                                 y3="1.121317"
                                 z3="0.879862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.987402"
                                 y3="-1.17523"
                                 z3="0.899291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.983371"
                                 y3="-1.18968"
                                 z3="-0.889157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.987453"
                                 y3="-1.175149"
                                 z3="-0.899342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.983327"
                                 y3="-1.189752"
                                 z3="0.889105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-10.096574"
                                 y3="1.120933"
                                 z3="0.878462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-10.093127"
                                 y3="1.105968"
                                 z3="-0.910798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-11.099116"
                                 y3="-0.069034"
                                 z3="-0.008211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="10.096618"
                                 y3="1.121012"
                                 z3="-0.878264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="10.093075"
                                 y3="1.105902"
                                 z3="0.910994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="11.099115"
                                 y3="-0.069024"
                                 z3="0.008367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C14H26O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21239999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O4S/c1-3-17-13(15)9-5-7-11-19-12-8-6-10-14(16)18-4-2/h3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,8,9,6,7,12,13,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s2;s3;s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2637954 0.0451175 0.0443851</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= 14535 NPrTT= 71352 LenC2= 9435 LenP2D= 28674.</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= 250 RedAO= T EigKep= 3.08D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 211 211 211 211 211 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">-1246.38252734992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.29590134260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.086626007326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.68085117327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.384949830672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.39503213922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.285819034047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.85460383941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.459571700190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89233775367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037733914253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89320312063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000865366960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89332622723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123106607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89333979992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013572687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360469758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264897660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360491304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360488180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360530148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000419680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360537021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360537097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360537099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.89360537099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1246.89360537</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.241599412377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.690061145979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.820268562384e+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=      209560 IEndB=      209560 NGot=   402653184 MDV=   402523015</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523015 LenY=   402460074</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= 402652480 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 540000000 NMat= 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= 1.35D-14 1.00D-09 XBig12= 2.15D+02 5.84D+00.</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= 1.35D-14 1.00D-09 XBig12= 1.49D+02 3.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.52D-01 6.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.61D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.07D-08 1.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.40D-12 1.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.25D-16 1.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 613 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 189.25 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">279.161 0.000 161.278 0.136 0.000 127.298</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">323.845 0.000 318.821 0.262 0.000 213.543</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">PT2635.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 22:47:27 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-88.06231 -18.80140 -18.80140 -18.75830 -18.75830 -10.02563 -10.02562 -9.95562 -9.95562 -9.91884 -9.91883 -9.91407 -9.91407 -9.90060 -9.90060 -9.89916 -9.89916 -9.89619 -9.89619 -7.66321 -5.68666 -5.68224 -5.67179 -1.00308 -1.00308 -0.92606 -0.92606 -0.74562 -0.73743 -0.71822 -0.70720 -0.69547 -0.67635 -0.63871 -0.60262 -0.57909 -0.56186 -0.54025 -0.52468 -0.51992 -0.50038 -0.49883 -0.44368 -0.44337 -0.44298 -0.44181 -0.42868 -0.42607 -0.40232 -0.40121 -0.40088 -0.39511 -0.38335 -0.36705 -0.35977 -0.35949 -0.35830 -0.35347 -0.35083 -0.34956 -0.34530 -0.32786 -0.32548 -0.32279 -0.31031 -0.30846 -0.30776 -0.30239 -0.30075 -0.29766 -0.28946 -0.28723 -0.27757 -0.26261 -0.25366 -0.25365 -0.22483 -0.22472 -0.17735</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04291 -0.04290 0.00698 0.03318 0.05592 0.05704 0.07992 0.08072 0.08549 0.09105 0.09185 0.10508 0.10725 0.11652 0.11996 0.13220 0.13718 0.14126 0.14213 0.14906 0.15370 0.15628 0.15888 0.16040 0.16194 0.17068 0.17209 0.17419 0.17890 0.18163 0.18417 0.18764 0.18775 0.19541 0.19786 0.19873 0.20456 0.20784 0.20992 0.21429 0.22366 0.23618 0.23973 0.25104 0.25342 0.25394 0.25417 0.26180 0.26697 0.26955 0.26960 0.27598 0.28201 0.28458 0.29219 0.29647 0.30224 0.30246 0.30286 0.30681 0.31593 0.32394 0.33681 0.33794 0.36555 0.36972 0.37026 0.38781 0.39530 0.40333 0.40395 0.42506 0.43545 0.44289 0.44429 0.44941 0.45906 0.46173 0.46858 0.47383 0.48651 0.50171 0.50210 0.50735 0.52168 0.54424 0.56707 0.59435 0.60469 0.63400 0.66380 0.66499 0.67837 0.72657 0.73570 0.77236 0.77789 0.80170 0.81651 0.83296 0.83352 0.84248 0.84619 0.86173 0.86942 0.88380 0.88736 0.90707 0.91205 0.92178 0.94321 0.94724 0.96980 0.97742 0.97846 0.99865 1.01093 1.01564 1.02852 1.03203 1.03331 1.06067 1.06208 1.06229 1.07335 1.07584 1.08233 1.08495 1.10659 1.11739 1.13102 1.14083 1.15626 1.15840 1.16367 1.17658 1.21395 1.22476 1.25781 1.25786 1.32786 1.35681 1.46461 1.48649 1.64710 1.64713 1.72762 1.73122 5.16351 5.16999 5.32511 7.41024 22.39693 22.40954 22.48871 22.48993 22.51595 22.53530 22.58772 22.60013 22.61583 22.61663 22.65614 22.66378 22.67068 22.67146 41.50840 41.50865 41.54145 41.54177 191.65221</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 O O O O C C C C C C C C C C C C C C H H H H H H H H 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">0.150167 -0.266122 -0.266122 -0.241261 -0.241261 -0.328564 -0.328563 -0.358934 -0.358935 -0.667586 -0.667587 -0.510717 -0.510716 0.238983 0.238982 -0.226475 -0.226475 -0.672635 -0.672635 0.208374 0.208336 0.208374 0.208336 0.213945 0.213444 0.213941 0.213448 0.249479 0.249511 0.249478 0.249513 0.244795 0.244944 0.244796 0.244943 0.227326 0.227347 0.227324 0.227349 0.229707 0.229705 0.211315 0.229707 0.229705 0.211315</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.150167 -0.266122 -0.266122 -0.241261 -0.241261 0.088146 0.088147 0.068454 0.068454 -0.168596 -0.168596 -0.020978 -0.020978 0.238983 0.238982 0.228198 0.228198 -0.001908 -0.001908</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.40520375e-06 6.10302664e-01 1.46279460e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.79160745e+02 1.53275640e-05 1.61278209e+02 1.35619882e-01 4.99856199e-04 1.27298354e+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">-1.9854 -1.8674 -0.0013 0.0007 0.0009 3.3602 5.6536 6.0161 11.5998</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">1.6124 5.4231 11.3604 18.3333 28.3991 37.4312 40.1575 49.9194 56.4677 57.0256 85.6246 103.1816 105.3461 110.3146 115.8781 116.9722 146.6094 152.2002 152.8070 186.8848 213.0199 250.8573 250.8584 274.9400 298.3114 343.2096 355.7022 375.8047 385.3124 462.4510 463.6042 546.7992 546.8040 677.8645 678.8370 704.4761 725.0974 733.2798 734.4239 777.2326 787.5303 798.8128 798.8942 813.3702 814.0956 884.7196 896.3589 907.7029 908.3256 1020.8429 1021.0289 1028.7797 1033.8012 1045.9796 1047.0832 1048.2652 1050.2224 1084.8876 1091.5637 1112.8259 1113.2245 1116.5313 1118.2639 1128.2077 1130.3225 1136.2325 1136.2352 1210.6750 1226.1715 1229.2539 1236.5494 1248.3225 1248.3271 1268.9598 1284.8747 1286.2571 1287.0703 1291.5343 1292.7928 1333.7782 1340.7384 1356.5081 1357.5640 1368.2496 1368.4178 1401.7346 1401.7392 1440.2595 1440.3885 1451.5275 1458.8225 1463.8886 1463.8897 1469.1554 1469.6855 1474.3669 1474.3826 1483.2972 1483.4131 1486.8816 1486.8906 1639.9656 1640.1635 2975.5320 2975.5856 2987.5670 2987.5816 2994.2243 2995.4406 2995.6876 2995.6920 3000.4196 3000.9268 3009.3847 3009.3958 3020.4913 3020.5319 3033.5069 3033.6190 3059.3040 3060.6392 3067.3602 3067.3653 3073.5476 3076.0583 3091.9133 3091.9211 3107.4466 3107.4538</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.2284 6.2092 3.1045 5.2766 3.6593 1.8268 4.6739 4.4186 2.5543 2.6576 4.9666 2.2599 1.9840 2.4158 2.0136 6.5130 4.1652 2.0692 2.0723 4.3390 7.4496 1.2726 1.2720 4.8444 5.4934 3.5029 3.7101 4.6542 4.0024 3.7443 4.0066 2.6365 2.6369 5.9462 6.0516 5.7994 6.2681 1.1084 1.1176 1.2331 1.2429 1.0979 1.1001 3.6115 3.6010 1.3824 1.3844 6.1001 6.0151 2.3453 2.3413 4.1806 1.2690 3.9648 4.0508 1.3291 3.3877 2.5806 2.9302 2.2946 2.2919 1.2855 1.2627 3.0237 3.2020 1.4660 1.4660 1.2407 1.3583 1.3563 1.2961 1.1347 1.1347 1.3759 1.1539 1.1394 1.3651 1.0597 1.0689 1.4526 1.4154 1.4141 1.4261 1.6865 1.6884 1.2700 1.2700 1.0855 1.0856 1.0870 1.0906 1.0401 1.0401 1.0763 1.0735 1.0581 1.0581 1.0969 1.0965 1.0711 1.0711 9.7166 9.7298 1.0593 1.0596 1.0609 1.0609 1.0570 1.0572 1.0366 1.0360 1.0581 1.0577 1.0582 1.0582 1.0999 1.1002 1.1001 1.1000 1.1056 1.1050 1.1066 1.1066 1.1066 1.1077 1.0985 1.0985 1.1025 1.1025</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0000 0.0001 0.0002 0.0010 0.0017 0.0015 0.0044 0.0065 0.0048 0.0051 0.0215 0.0142 0.0130 0.0173 0.0159 0.0525 0.0527 0.0282 0.0285 0.0893 0.1992 0.0472 0.0472 0.2158 0.2880 0.2431 0.2766 0.3873 0.3501 0.4718 0.5074 0.4644 0.4645 1.6098 1.6431 1.6958 1.9417 0.3512 0.3552 0.4389 0.4542 0.4128 0.4137 1.4077 1.4061 0.6375 0.6554 2.9613 2.9240 1.4400 1.4381 2.6070 0.7991 2.5557 2.6167 0.8605 2.2015 1.7895 2.0570 1.6742 1.6735 0.9442 0.9303 2.2676 2.4104 1.1151 1.1151 1.0714 1.2032 1.2075 1.1676 1.0418 1.0418 1.3054 1.1224 1.1106 1.3324 1.0415 1.0526 1.5226 1.4990 1.5331 1.5486 1.8602 1.8627 1.4703 1.4702 1.3267 1.3270 1.3494 1.3674 1.3132 1.3132 1.3687 1.3662 1.3552 1.3551 1.4220 1.4216 1.3952 1.3952 15.3968 15.4216 5.5258 5.5278 5.5790 5.5793 5.5835 5.5887 5.4808 5.4776 5.6122 5.6121 5.6466 5.6467 5.9125 5.9142 5.9645 5.9643 6.0965 6.0985 6.1345 6.1345 6.1592 6.1756 6.1871 6.1872 6.2723 6.2723</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">2.6774 0.0001 0.0096 0.1744 0.0000 0.0000 1.9598 1.1218 0.0003 0.0703 0.8827 0.0000 2.8559 3.9409 0.0000 0.0078 3.8549 0.0007 11.5516 2.2346 4.9215 0.1037 3.0565 8.0161 0.1044 0.1641 19.9210 9.7168 0.6967 0.3307 13.5352 0.0926 2.6743 0.0017 4.4631 8.6358 1.3460 0.0002 28.0702 0.0002 0.0318 0.0025 8.2629 1.0878 7.6190 0.0001 7.4830 36.0145 3.5256 40.8521 8.1091 11.4281 0.0004 194.3578 0.7214 0.0302 0.8156 27.6831 1.7011 30.3440 9.5571 0.0004 2.0848 631.6949 10.6868 0.1571 10.9873 33.1063 0.0001 0.0103 2.7133 0.0000 0.0054 245.8282 0.0068 0.9942 2.7704 0.0005 0.0131 21.7168 3.4424 2.2642 0.0347 38.2486 0.0835 21.9857 15.1506 1.4992 46.4757 9.6312 0.0002 0.0887 23.7566 0.0371 0.6416 10.7030 0.0029 0.0052 26.9878 0.5009 29.0955 24.3388 308.1611 5.5264 15.4937 2.3597 8.7534 8.0185 3.5892 39.2157 10.8777 115.2937 1.2884 10.6258 33.8496 0.0040 5.4370 0.0049 0.0021 7.1358 0.0006 15.2683 0.1814 167.5000 0.0000 23.5678 38.7466 0.0223 92.6271</array>
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                         size="3"
                         units="nonsi:debye">0.0000213 -0.6103026 0.0001516</array>
                  <array dataType="xsd:double"
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
