<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114474</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="7.4262"
                        y3="-0.0291"
                        z3="0.0054"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.4826"
                        y3="-0.8395"
                        z3="-1.0397"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.1995"
                        y3="-1.3832"
                        z3="-0.4955"/>
                  <atom elementType="O"
                        id="a4"
                        x3="8.6225"
                        y3="0.6305"
                        z3="-0.5138"/>
                  <atom elementType="O" id="a5" x3="7.1939" y3="0.1480" z3="1.4373"/>
                  <atom elementType="N" id="a6" x3="2.3680" y3="0.9583" z3="0.2841"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8471"
                        y3="-0.3609"
                        z3="-0.1435"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.6069"
                        y3="1.3498"
                        z3="-0.5351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3927"
                        y3="-0.5274"
                        z3="0.2794"/>
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                        id="a10"
                        x3="1.3082"
                        y3="2.0536"
                        z3="0.0946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7673"
                        y3="0.9350"
                        z3="1.7670"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.7461"
                        y3="0.3579"
                        z3="-0.3088"/>
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                        id="a13"
                        x3="-0.2500"
                        y3="-1.8775"
                        z3="-0.0597"/>
                  <atom elementType="C"
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                        x3="-1.6928"
                        y3="-2.0673"
                        z3="0.4183"/>
                  <atom elementType="C"
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                        x3="-2.6519"
                        y3="-0.9921"
                        z3="-0.0990"/>
                  <atom elementType="C"
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                        x3="6.1094"
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                        z3="-0.7301"/>
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                        x3="-4.0913"
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                        x3="-5.1011"
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                        z3="-0.1788"/>
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                        z3="0.0960"/>
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                        id="a22"
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                        z3="-0.4755"/>
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                        z3="-0.0870"/>
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                        z3="-1.2371"/>
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                        z3="0.2933"/>
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                        x3="3.2999"
                        y3="1.3845"
                        z3="-1.5871"/>
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                        y3="2.3567"
                        z3="-0.2121"/>
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                        z3="-0.2274"/>
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                        y3="3.0200"
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                        x3="0.5003"
                        y3="1.9343"
                        z3="0.8218"/>
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                        y3="2.0173"
                        z3="-0.9386"/>
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                        x3="1.8556"
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                        z3="2.3700"/>
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                        id="a34"
                        x3="3.3951"
                        y3="1.8055"
                        z3="1.9795"/>
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                        id="a35"
                        x3="3.2765"
                        y3="-0.0007"
                        z3="2.0094"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.8129"
                        y3="0.0704"
                        z3="0.7391"/>
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                        x3="0.3621"
                        y3="-2.6781"
                        z3="0.3739"/>
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                        id="a38"
                        x3="-0.2165"
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                        z3="-1.1475"/>
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                        id="a39"
                        x3="-2.0388"
                        y3="-3.0566"
                        z3="0.0950"/>
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                        id="a40"
                        x3="-1.7085"
                        y3="-2.0691"
                        z3="1.5152"/>
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                        id="a41"
                        x3="-2.5995"
                        y3="-0.9458"
                        z3="-1.1931"/>
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                        id="a42"
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                        y3="-0.0078"
                        z3="0.2865"/>
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                        id="a43"
                        x3="6.2425"
                        y3="1.9318"
                        z3="-0.4039"/>
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                        id="a44"
                        x3="6.2412"
                        y3="0.8410"
                        z3="-1.8161"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.3846"
                        y3="-2.2766"
                        z3="-0.0249"/>
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                        id="a46"
                        x3="-4.1385"
                        y3="-1.3152"
                        z3="1.4300"/>
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                        id="a47"
                        x3="-4.8015"
                        y3="0.7469"
                        z3="0.1627"/>
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                        z3="-1.2752"/>
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                        y3="-0.4932"
                        z3="1.3696"/>
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                        id="a50"
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                        z3="-0.0313"/>
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                        id="a51"
                        x3="5.1592"
                        y3="-1.4937"
                        z3="-0.7981"/>
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                        id="a52"
                        x3="-7.2337"
                        y3="1.4972"
                        z3="-0.0008"/>
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                        id="a53"
                        x3="-7.4396"
                        y3="0.4667"
                        z3="-1.4191"/>
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                        id="a54"
                        x3="-9.0233"
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                        z3="1.1906"/>
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                        id="a55"
                        x3="-9.2351"
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                        z3="-0.2487"/>
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                        id="a56"
                        x3="-9.8440"
                        y3="1.2437"
                        z3="-1.5686"/>
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                        id="a57"
                        x3="-9.6594"
                        y3="2.2228"
                        z3="-0.1119"/>
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                        id="a58"
                        x3="-11.6650"
                        y3="-0.0689"
                        z3="-0.4658"/>
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                        id="a59"
                        x3="-12.0366"
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                        z3="-0.5051"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.4807"
                        y3="0.9130"
                        z3="1.0011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
               </bondArray>
               <formula concise="C 17 H 37 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.25119999999976</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/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,10,11,22,21,20,19,18,17,15,14,13,9,7,8,16,12,6,2,3,4,5,1/E:(2,3)(20,21,22)/CRV:18.4,20.1,21.1,22.1/rA:60SOO1O1O1N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s7;s6;s6;s2s8;s9;s13;s14;s1s12;s15;s17;s18;s19;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s21;s21;s22;s22;s23;s23;s23;/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-19989.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=000114474.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000114474</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="60">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="60">0 0 0 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 1 2 2 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 5 16 12 51 7 8 10 11 9 24 25 12 26 27 13 28 29 30 31 32 33 34 35 16 36 14 37 38 15 39 40 17 41 42 43 44 18 45 46 19 47 48 20 49 50 21 52 53 22 54 55 23 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4615 1.4614 1.4614 1.7687 1.4274 0.9717 1.4814 1.536 1.5358 1.5359 1.5238 1.0968 1.095 1.5274 1.0964 1.0962 1.5332 1.0935 1.0963 1.0953 1.0935 1.0943 1.0946 1.0941 1.0925 1.5245 1.0887 1.5317 1.0971 1.0975 1.5309 1.0968 1.097 1.531 1.0963 1.0954 1.0954 1.0953 1.5315 1.0971 1.0971 1.5303 1.0971 1.0972 1.5305 1.0966 1.0968 1.5297 1.0968 1.0968 1.5284 1.0969 1.0969 1.5204 1.0961 1.0961 1.0947 1.0945 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">3 3 3 4 4 5 12 7 7 7 8 8 10 6 6 6 9 9 24 6 6 6 12 12 26 7 7 7 13 13 28 6 6 6 30 30 31 6 6 6 33 33 34 2 2 2 8 8 16 9 9 9 14 14 37 13 13 13 15 15 39 14 14 14 17 17 41 1 1 1 12 12 43 15 15 15 18 18 45 17 17 17 19 19 47 18 18 18 20 20 49 19 19 19 21 21 52 20 20 20 22 22 54 21 21 21 23 23 56 22 22 22 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 2 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 14 14 14 15 15 15 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 5 16 5 16 16 51 8 10 11 10 11 11 9 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 16 36 16 36 36 14 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 12 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 21 52 53 52 53 53 22 54 55 54 55 55 23 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="115">115.0491 115.0524 103.0544 115.0572 103.0614 103.0512 107.9949 110.8949 110.9057 110.8915 107.9991 108.0056 108.0198 110.6601 108.5627 109.6867 108.7094 110.0089 109.1767 110.9191 107.0947 106.8388 111.8114 110.8632 109.1156 115.781 109.6289 110.4139 105.1835 107.6503 107.802 107.7741 110.485 108.6076 107.9778 109.4276 112.4584 108.3344 108.9431 110.3885 109.2392 108.0947 111.771 109.3433 108.5965 106.4198 113.4168 111.0928 107.704 115.7812 108.7413 108.6739 108.1662 108.7867 106.2848 113.4318 108.4775 109.0091 109.6496 109.2728 106.7827 111.1119 109.6908 110.3605 109.5998 108.4969 107.5011 111.5313 106.2727 107.2883 111.0822 111.3701 109.0857 113.4181 109.2976 109.1966 108.8975 109.0501 106.766 113.4172 109.1609 108.8077 109.1658 109.3214 106.7522 111.218 109.5812 109.4027 109.842 109.526 107.1817 111.3258 109.4737 109.6665 109.6633 109.4552 107.1633 111.3367 109.6368 109.4961 109.5043 109.6501 107.1216 111.4829 109.873 109.8631 109.0745 109.2192 107.2265 111.0106 110.262 110.9916 108.0781 108.3075 108.085</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="165">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">3 3 3 4 4 4 5 5 5 51 51 51 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 2 8 8 8 36 36 36 9 9 9 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 19 19 19 52 52 52 53 53 53 20 20 20 54 54 54 55 55 55 21 21 21 56 56 56 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="165">16 16 16 16 16 16 16 16 16 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="165">12 43 44 12 43 44 12 43 44 8 16 36 9 24 25 9 24 25 9 24 25 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 28 29 13 28 29 13 28 29 2 16 36 2 16 36 2 16 36 14 37 38 14 37 38 14 37 38 1 43 44 1 43 44 1 43 44 15 39 40 15 39 40 15 39 40 17 41 42 17 41 42 17 41 42 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 21 52 53 21 52 53 21 52 53 22 54 55 22 54 55 22 54 55 23 56 57 23 56 57 23 56 57 58 59 60 58 59 60 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="165">60.0004 -178.8016 -62.2119 179.998 -58.804 57.7856 -59.9967 61.2012 177.7909 -173.2163 62.5542 -53.1452 -159.7089 -40.483 78.7374 -39.7163 79.5095 -161.27 80.3 -160.4742 -41.2538 -62.6714 59.5852 176.3955 175.6173 -62.1261 54.6842 59.0265 -178.7169 -61.9067 -171.5848 70.6559 -53.1289 -49.8801 -167.6394 68.5758 66.7014 -51.0579 -174.8426 -76.9885 164.2773 41.1907 161.3115 42.5773 -80.5093 44.7341 -74.0001 162.9133 -177.8081 63.4362 -55.1891 63.0546 -55.7011 -174.3264 -56.4445 -175.2002 66.1744 76.3574 -162.2871 -40.8043 -43.1105 78.245 -160.2721 -165.1161 -43.7606 77.7222 177.4835 55.5116 -59.7807 -61.3427 176.6854 61.3932 53.4154 -68.5565 176.1512 -76.5698 165.0748 43.261 161.6569 43.3015 -78.5123 38.295 -80.0604 158.1258 56.6624 178.7512 -65.3288 178.94 -58.9712 56.9488 -66.0139 56.0749 171.995 176.3247 54.9861 -63.2754 54.8901 -66.4484 175.29 -61.8311 176.8303 58.5688 -178.8782 -57.1685 59.2896 -57.4863 64.2233 -179.3186 59.6257 -178.6647 -62.2066 -178.9872 -57.0329 59.1151 59.0799 -178.9658 -62.8178 -57.0733 64.881 -178.971 -177.0194 61.3418 -55.897 61.029 -60.6098 -177.8486 -55.4086 -177.0474 65.7139 178.4373 -60.1506 57.1568 -60.0761 61.3361 178.6434 57.3871 178.7992 -63.8934 178.646 57.3166 -59.9362 57.3445 -63.9849 178.7623 -59.9503 178.7203 61.4676 178.6249 57.581 -60.1555 -59.9685 178.9877 61.2511 57.2969 -63.747 178.5165 -60.3166 179.9395 60.1991 61.192 -58.5518 -178.2922 178.0895 58.3456 -61.3948</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="165">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">349</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 23436 NPrTT= 114119 LenC2= 16105 LenP2D= 48062.</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= 312 RedAO= T EigKep= 1.24D-03 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 20 out of a maximum of 349</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="174">0.00211 0.00243 0.00338 0.00341 0.00353 0.00358 0.00365 0.00368 0.00373 0.00391 0.00409 0.00431 0.00496 0.00530 0.00642 0.00757 0.00906 0.01165 0.03215 0.03363 0.03433 0.03452 0.03457 0.03459 0.03470 0.03473 0.03499 0.03553 0.03719 0.03968 0.04020 0.04329 0.04575 0.04728 0.04792 0.04801 0.04806 0.04808 0.04813 0.04816 0.04823 0.04826 0.04848 0.04880 0.04932 0.05139 0.05263 0.05542 0.05572 0.05620 0.05735 0.05755 0.05816 0.05886 0.06030 0.06445 0.07469 0.07655 0.07785 0.08379 0.08413 0.08438 0.08442 0.08453 0.08454 0.08461 0.08466 0.08468 0.08635 0.08666 0.09198 0.11374 0.11721 0.11911 0.12248 0.12262 0.12271 0.12281 0.12292 0.12298 0.12300 0.12306 0.12433 0.12447 0.12720 0.12832 0.14681 0.15824 0.15974 0.15990 0.16000 0.16001 0.16016 0.16025 0.16074 0.16104 0.16396 0.18348 0.20844 0.21433 0.21843 0.21872 0.21905 0.21908 0.21912 0.21923 0.21956 0.21996 0.22248 0.23619 0.24517 0.25310 0.25985 0.27279 0.27861 0.28556 0.28983 0.29110 0.29184 0.29295 0.29308 0.29338 0.29367 0.29392 0.29435 0.29538 0.29596 0.30246 0.30273 0.30586 0.33294 0.33897 0.33985 0.34001 0.34004 0.34011 0.34013 0.34018 0.34021 0.34029 0.34032 0.34041 0.34043 0.34048 0.34057 0.34068 0.34092 0.34106 0.34110 0.34113 0.34115 0.34161 0.34198 0.34202 0.34216 0.34242 0.34251 0.34272 0.34290 0.34299 0.34319 0.34381 0.34411 0.34431 0.34659 0.34858 0.35111 0.36494 0.50845 0.53763 0.60897 0.81381 0.87000 1.25412</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17695483D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00230923 0.00000272 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000073 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="339">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</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">0.000181 0.000015 0.008798 0.002309</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.316351e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 1 2 2 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 5 16 12 51 7 8 10 11 9 24 25 12 26 27 13 28 29 30 31 32 33 34 35 16 36 14 37 38 15 39 40 17 41 42 43 44 18 45 46 19 47 48 20 49 50 21 52 53 22 54 55 23 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.7006 1.6245 1.6414 1.974 1.457 1.0864 1.5604 1.5622 1.5197 1.525 1.5347 1.1067 1.1066 1.5376 1.104 1.1049 1.5524 1.1072 1.1062 1.1014 1.0999 1.1013 1.0998 1.1012 1.1008 1.5356 1.1155 1.5477 1.108 1.1099 1.5466 1.1084 1.1096 1.5456 1.1107 1.1099 1.1018 1.1013 1.5453 1.1098 1.1101 1.5453 1.1106 1.1104 1.5455 1.1101 1.1101 1.5453 1.1104 1.1104 1.546 1.1103 1.1102 1.5441 1.1093 1.1094 1.1064 1.1056 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">3 3 3 4 4 5 12 7 7 7 8 8 10 6 6 6 9 9 24 6 6 6 12 12 26 7 7 7 13 13 28 6 6 6 30 30 31 6 6 6 33 33 34 2 2 2 8 8 16 9 9 9 14 14 37 13 13 13 15 15 39 14 14 14 17 17 41 1 1 1 12 12 43 15 15 15 18 18 45 17 17 17 19 19 47 18 18 18 20 20 49 19 19 19 21 21 52 20 20 20 22 22 54 21 21 21 23 23 56 22 22 22 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 2 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 14 14 14 15 15 15 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 5 16 5 16 16 51 8 10 11 10 11 11 9 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 16 36 16 36 36 14 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 12 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 21 52 53 52 53 53 22 54 55 54 55 55 23 56 57 56 57 57 58 59 60 59 60 60</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="164">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">3 3 3 4 4 4 5 5 5 51 51 51 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 2 8 8 8 36 36 36 9 9 9 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 19 19 19 52 52 52 53 53 53 20 20 20 54 54 54 55 55 55 21 21 21 56 56 56 57 57</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="7.4262"
                                 y3="-0.0291"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.4826"
                                 y3="-0.8395"
                                 z3="-1.0397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a3"
                                 x3="7.1995"
                                 y3="-1.3832"
                                 z3="-0.4955">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="8.6225"
                                 y3="0.6305"
                                 z3="-0.5138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="7.1939" y3="0.1480" z3="1.4373">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.7461"
                                 y3="0.3579"
                                 z3="-0.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2500"
                                 y3="-1.8775"
                                 z3="-0.0597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6928"
                                 y3="-2.0673"
                                 z3="0.4183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6519"
                                 y3="-0.9921"
                                 z3="-0.0990">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.1094"
                                 y3="0.8946"
                                 z3="-0.7301">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0913"
                                 y3="-1.2824"
                                 z3="0.3344">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.1011"
                                 y3="-0.2517"
                                 z3="-0.1788">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.5362"
                                 y3="-0.5282"
                                 z3="0.2748">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.5120"
                                 y3="0.4870"
                                 z3="-0.3249">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.9523"
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                                 z3="0.0960">
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                                 id="a22"
                                 x3="-9.9230"
                                 y3="1.2229"
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                                 id="a23"
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                                 id="a25"
                                 x3="2.4579"
                                 y3="-1.1579"
                                 z3="0.2933">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a26"
                                 x3="3.2999"
                                 y3="1.3845"
                                 z3="-1.5871">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="3.8960"
                                 y3="2.3567"
                                 z3="-0.2121">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2250"
                                 y3="0.2192"
                                 z3="-0.2274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.2883"
                                 y3="-0.3715"
                                 z3="1.3595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.7894"
                                 y3="3.0200"
                                 z3="0.2794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.5003"
                                 y3="1.9343"
                                 z3="0.8218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.9494"
                                 y3="2.0173"
                                 z3="-0.9386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.8556"
                                 y3="0.9920"
                                 z3="2.3700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3951"
                                 y3="1.8055"
                                 z3="1.9795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.2765"
                                 y3="-0.0007"
                                 z3="2.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.8129"
                                 y3="0.0704"
                                 z3="0.7391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.3621"
                                 y3="-2.6781"
                                 z3="0.3739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.2165"
                                 y3="-2.0193"
                                 z3="-1.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.0388"
                                 y3="-3.0566"
                                 z3="0.0950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.7085"
                                 y3="-2.0691"
                                 z3="1.5152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.5995"
                                 y3="-0.9458"
                                 z3="-1.1931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.3647"
                                 y3="-0.0078"
                                 z3="0.2865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.2425"
                                 y3="1.9318"
                                 z3="-0.4039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.2412"
                                 y3="0.8410"
                                 z3="-1.8161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.3846"
                                 y3="-2.2766"
                                 z3="-0.0249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.1385"
                                 y3="-1.3152"
                                 z3="1.4300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.8015"
                                 y3="0.7469"
                                 z3="0.1627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.0637"
                                 y3="-0.2354"
                                 z3="-1.2752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.5888"
                                 y3="-0.4932"
                                 z3="1.3696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.8264"
                                 y3="-1.5406"
                                 z3="-0.0313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.1592"
                                 y3="-1.4937"
                                 z3="-0.7981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.2337"
                                 y3="1.4972"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.4396"
                                 y3="0.4667"
                                 z3="-1.4191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.0233"
                                 y3="0.1869"
                                 z3="1.1906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.2351"
                                 y3="-0.8123"
                                 z3="-0.2487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.8440"
                                 y3="1.2437"
                                 z3="-1.5686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.6594"
                                 y3="2.2228"
                                 z3="-0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.6650"
                                 y3="-0.0689"
                                 z3="-0.4658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-12.0366"
                                 y3="1.6632"
                                 z3="-0.5051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-11.4807"
                                 y3="0.9130"
                                 z3="1.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a57" order="S"/>
                           <bond atomRefs2="a23 a60" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 37 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.25119999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,10,11,22,21,20,19,18,17,15,14,13,9,7,8,16,12,6,2,3,4,5,1/E:(2,3)(20,21,22)/CRV:18.4,20.1,21.1,22.1/rA:60SOO1O1O1N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s7;s6;s6;s2s8;s9;s13;s14;s1s12;s15;s17;s18;s19;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8855481 0.0391793 0.0384496</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-14.18447 -10.01247 -10.00270 -9.99778 -9.99087 -9.97395 -9.94672 -9.92852 -9.91814 -9.91261 -9.90381 -9.89941 -9.89519 -9.89220 -9.88991 -9.88938 -9.88127 -9.88042 -7.85708 -5.87545 -5.87527 -5.87242 -1.03277 -0.99728 -0.94833 -0.87433 -0.86801 -0.78970 -0.76057 -0.75422 -0.74444 -0.74183 -0.72305 -0.70423 -0.68927 -0.66435 -0.63877 -0.61244 -0.59038 -0.58170 -0.55561 -0.54369 -0.53661 -0.52960 -0.52654 -0.52253 -0.51826 -0.49321 -0.47912 -0.47364 -0.45809 -0.44987 -0.44316 -0.43745 -0.42898 -0.42379 -0.41768 -0.41571 -0.41273 -0.40433 -0.40067 -0.39702 -0.39047 -0.38774 -0.38009 -0.37378 -0.36847 -0.36313 -0.36143 -0.35413 -0.34776 -0.33459 -0.33310 -0.32973 -0.32413 -0.31462 -0.31333 -0.30899 -0.30173 -0.30081 -0.29343 -0.29169 -0.28615 -0.28539 -0.26403 -0.22461 -0.20738 -0.20181 -0.18361 -0.18056 -0.17340 -0.14389</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.03427 -0.00639 0.00561 0.01148 0.03108 0.03472 0.04314 0.05350 0.05861 0.06870 0.07032 0.07450 0.07891 0.08308 0.08469 0.09494 0.09654 0.09966 0.10729 0.10891 0.11688 0.11921 0.12273 0.12760 0.12891 0.12974 0.13291 0.13864 0.14445 0.14841 0.15197 0.15455 0.15574 0.16222 0.16406 0.16873 0.17025 0.17171 0.17292 0.17447 0.17629 0.18013 0.18465 0.18602 0.18932 0.19040 0.19472 0.19673 0.19854 0.20336 0.21354 0.21418 0.21897 0.22290 0.22376 0.22829 0.23417 0.23630 0.24173 0.25248 0.25411 0.25948 0.26061 0.26752 0.27108 0.27266 0.27717 0.28306 0.28690 0.29121 0.29428 0.30281 0.30918 0.31495 0.32026 0.32998 0.33350 0.34266 0.35659 0.35742 0.36430 0.36786 0.37197 0.37843 0.38139 0.38748 0.39067 0.39970 0.41972 0.42590 0.43153 0.43817 0.44227 0.45119 0.46274 0.46667 0.47648 0.48560 0.49430 0.49678 0.50617 0.51270 0.51672 0.53083 0.53654 0.54117 0.55796 0.56931 0.57767 0.61100 0.62078 0.62565 0.66003 0.66663 0.68316 0.68984 0.69951 0.73943 0.75493 0.77398 0.78776 0.79991 0.82052 0.82855 0.82944 0.83334 0.84153 0.85031 0.85659 0.86182 0.86471 0.88175 0.89542 0.90670 0.91910 0.92852 0.94622 0.94782 0.96004 0.96380 0.97319 0.97589 0.98164 0.98777 0.99506 1.00379 1.00775 1.01305 1.02012 1.02733 1.03774 1.05852 1.06900 1.07555 1.08515 1.08758 1.10499 1.11032 1.11874 1.11962 1.13704 1.14609 1.15865 1.16212 1.16667 1.17333 1.17571 1.17652 1.18233 1.19107 1.19679 1.21943 1.25018 1.25286 1.28701 1.30279 1.31960 1.33989 1.35900 1.40478 1.43044 1.47027 1.51133 1.55594 1.57341 1.61257 1.72933 1.80930 5.12486 5.19703 5.20098 7.33263 22.41896 22.47571 22.49974 22.50609 22.51172 22.53833 22.56707 22.58652 22.59383 22.61878 22.64282 22.64966 22.66664 22.67138 22.67654 22.68593 22.68666 31.41482 41.52896 41.59771 41.62589 41.63690 191.57102</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 x3="2.496752"
                                 y3="1.25626"
                                 z3="1.532457">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.938799"
                                 y3="0.362546"
                                 z3="0.324311">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.359951"
                                 z3="-0.902215">
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                           </atom>
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                                 y3="-1.788799"
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                           </atom>
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                                 y3="-0.721013"
                                 z3="-0.561243">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.224264"
                                 z3="-0.134577">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-5.226561"
                                 y3="-0.166324"
                                 z3="-0.317634">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-6.623938"
                                 y3="-0.664214"
                                 z3="0.115378">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.736442"
                                 y3="0.390489"
                                 z3="-0.081015">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.134019"
                                 y3="-0.104483"
                                 z3="0.35468">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-10.247229"
                                 y3="0.94887"
                                 z3="0.151764">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-11.639535"
                                 y3="0.446549"
                                 z3="0.591365">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.80867"
                                 y3="0.284777"
                                 z3="-1.705715">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.511123"
                                 y3="-0.752433"
                                 z3="-0.404457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.980499"
                                 y3="0.989248"
                                 z3="-1.544665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.401359"
                                 y3="2.336627"
                                 z3="-0.421308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.252133"
                                 y3="0.702021"
                                 z3="-0.192046">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="0.429615"
                                 y3="-0.473556"
                                 z3="0.969038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.386052"
                                 y3="3.46272"
                                 z3="0.031196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.829574"
                                 y3="2.598551"
                                 z3="-0.230473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.039639"
                                 y3="2.69333"
                                 z3="-1.560189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.455805"
                                 y3="1.392942"
                                 z3="1.859997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.12641"
                                 y3="2.061255"
                                 z3="1.942549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.884911"
                                 y3="0.272673"
                                 z3="1.838657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.12172"
                                 y3="0.799248"
                                 z3="1.334333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.472141"
                                 y3="-2.226334"
                                 z3="-0.851799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.292889"
                                 y3="-1.076421"
                                 z3="-1.972554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.917298"
                                 y3="-2.705427"
                                 z3="-0.931082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.538098"
                                 y3="-2.074698"
                                 z3="0.681776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.752562"
                                 y3="-0.402906"
                                 z3="-1.624822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.471994"
                                 y3="0.185606"
                                 z3="0.030039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.856184"
                                 y3="1.210977"
                                 z3="-0.447351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.313951"
                                 y3="-0.338771"
                                 z3="-1.273467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.371917"
                                 y3="-2.130831"
                                 z3="-0.721037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.081793"
                                 y3="-1.542158"
                                 z3="0.928473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.967212"
                                 y3="0.743974"
                                 z3="0.263367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.263331"
                                 y3="0.144983"
                                 z3="-1.382822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.590925"
                                 y3="-0.967338"
                                 z3="1.182824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.881478"
                                 y3="-1.578738"
                                 z3="-0.458713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.08674"
                                 y3="-1.61891"
                                 z3="0.736781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.478325"
                                 y3="1.306895"
                                 z3="0.490534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.771484"
                                 y3="0.690681"
                                 z3="-1.149472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.1027"
                                 y3="-0.400479"
                                 z3="1.424312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.392811"
                                 y3="-1.022551"
                                 z3="-0.21344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.279584"
                                 y3="1.24264"
                                 z3="-0.917457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.987618"
                                 y3="1.866754"
                                 z3="0.718165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-11.934279"
                                 y3="-0.453678"
                                 z3="0.019601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-12.417364"
                                 y3="1.216277"
                                 z3="0.43396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-11.643204"
                                 y3="0.177034"
                                 z3="1.6645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a57" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a60" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 37 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.25119999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,10,11,22,21,20,19,18,17,15,14,13,9,7,8,16,12,6,2,3,4,5,1/E:(2,3)(20,21,22)/CRV:18.4,20.1,21.1,22.1/rA:60SOO1O1O1N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s7;s6;s6;s2s8;s9;s13;s14;s1s12;s15;s17;s18;s19;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7708220 0.0379083 0.0372201</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= 263 264 264 267 267 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 23436 NPrTT= 114119 LenC2= 15858 LenP2D= 47134.</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= 312 RedAO= T EigKep= 1.33D-03 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 260 266 267 267 268 MxSgAt= 60 MxSgA2= 60.</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">-1421.01970279233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.24283870877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223135916448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.54129930407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.298460595292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1413.13361057656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.407688727506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.73152645552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.597915878959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.87562494817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144098492648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.94909540459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073470456427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95352859100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004433186411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95431707750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000788486495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95439555913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078481635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95440295609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007396953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450142391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098467827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450800197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006578055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450729849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000703481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450927090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001972414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450939959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450940451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450940456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95450940452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-1421.95450940</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.418505875279e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.557730062653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.603917130081e+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=      314446 IEndB=      314446 NGot=   939524096 MDV=   939323947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323947 LenY=   939226162</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.83931780e+00 1.98547730e+00 4.28828772e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">-0.026676936 0.049052123 -0.028495285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038027111 -0.007898256 -0.019361033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036762713 -0.180613701 -0.061282066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.144879741 0.076122119 -0.061519808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033291008 0.017713358 0.183737957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005544345 0.027853885 0.015909929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024675896 -0.026229304 -0.006658745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007724449 -0.005981131 0.000117913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015239856 -0.002538604 0.001906329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010920703 0.004276318 0.001497209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010172570 0.001105440 0.001274947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012141156 0.005840518 -0.008404915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012762655 -0.009745677 -0.002726855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005333487 0.008636397 -0.000246911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005048014 -0.006957326 0.004335107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050598516 0.046410094 -0.025613766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001552114 0.004242223 -0.002711912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389531 -0.004980425 0.002991074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005742929 0.005670812 -0.006341861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002346130 -0.008679453 0.007350369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469846 0.008720156 -0.006140913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002590360 -0.004552599 0.002989759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005660012 0.003689785 -0.001428576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005868901 -0.001787741 -0.002790437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005844458 -0.000036032 -0.004019323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000501891 -0.002085704 -0.005173114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002362336 0.003315081 0.002168845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003425353 0.005859218 -0.000690545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722865 0.001866536 0.008849775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003292986 0.003829944 -0.000001364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002900189 -0.001844215 -0.001449106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003040717 0.000227411 -0.002561801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003952697 0.000559326 0.002401695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004135241 0.000853035 0.001005574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004470323 -0.000417938 -0.000513843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005529070 0.006733729 0.017389434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004934134 -0.006779753 0.001515578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826084 -0.001436366 -0.007846950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002116798 -0.005650874 -0.001823120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420356 -0.000727718 0.008236391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692915 0.001102987 -0.008568413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002622438 0.008146600 0.001981555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003569017 0.005877943 0.002010859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001748894 -0.000942045 -0.004941018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001809868 -0.007582048 -0.001774413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247821 -0.001336515 0.008151894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002090002 0.008137597 0.001806552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087256 0.000990293 -0.008144655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001009920 -0.000424779 0.007829648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002498252 -0.007495314 -0.001437395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027496524 -0.014905082 -0.000204480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001898179 0.007633010 0.001612126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871094 0.000362598 -0.007705156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935059 -0.000669518 0.007785220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002414119 -0.007190681 -0.001814844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002353296 0.000853175 -0.007747475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003434728 0.007154093 0.001598699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002813126 -0.006517936 -0.001765420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007148135 0.003775628 -0.001603655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001769795 -0.000604696 0.007054735</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.183737957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026040982</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">-1422.08474706648</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476682836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019761885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476623080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000597567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476687555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000644753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476695246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476695673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476695801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476695808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08476695811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1422.08476696</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">1.415729774901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.449382517681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.552034097618e+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=      314446 IEndB=      314446 NGot=   939524096 MDV=   939323947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323947 LenY=   939226162</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="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-88.251840 -18.735736 -18.709066 -18.704740 -18.704068 -14.170419 -10.003335 -9.993082 -9.983289 -9.980100 -9.974849 -9.943815 -9.928169 -9.919022 -9.915456 -9.911264 -9.904364 -9.901264 -9.897150 -9.895011 -9.894095 -9.892577 -9.884615 -7.841270 -5.860671 -5.860240 -5.858622 -0.970456 -0.932925 -0.903936 -0.819569 -0.810102 -0.772533 -0.745348 -0.741386 -0.729616 -0.726683 -0.708610 -0.691051 -0.676213 -0.651767 -0.627169 -0.598988 -0.580928 -0.563450 -0.548916 -0.533765 -0.531426 -0.523309 -0.517040 -0.511503 -0.509972 -0.498361 -0.467279 -0.462513 -0.445339 -0.435369 -0.433561 -0.426013 -0.419759 -0.410849 -0.405682 -0.404481 -0.398664 -0.397673 -0.391220 -0.386305 -0.382299 -0.378263 -0.375092 -0.370855 -0.362118 -0.354796 -0.352791 -0.349230 -0.348806 -0.341859 -0.336781 -0.327346 -0.324942 -0.308242 -0.307401 -0.306648 -0.296386 -0.295249 -0.286338 -0.286193 -0.283233 -0.279684 -0.266945 -0.216013 -0.203082 -0.200845 -0.191950 -0.186194 -0.185127 -0.165833 -0.038567 -0.023198 0.002118 0.013779 0.019162 0.027914 0.042229 0.046948 0.051846 0.059502 0.060990 0.068048 0.073419 0.073941 0.078155 0.079602 0.083303 0.084996 0.094318 0.097889 0.103208 0.107930 0.109199 0.112878 0.120285 0.123780 0.127201 0.129246 0.131859 0.136905 0.142210 0.142845 0.150895 0.152371 0.153970 0.154499 0.159415 0.166898 0.168341 0.170704 0.173984 0.174627 0.180106 0.184192 0.187194 0.188242 0.191377 0.194090 0.201615 0.204858 0.210438 0.214722 0.218796 0.225357 0.226008 0.230867 0.233991 0.235644 0.241674 0.248159 0.254000 0.256267 0.259565 0.261467 0.272967 0.273448 0.277953 0.286532 0.289401 0.292072 0.298331 0.299549 0.306755 0.307921 0.313711 0.331169 0.333927 0.334402 0.341960 0.349636 0.358382 0.364329 0.368709 0.371710 0.375913 0.390140 0.393599 0.401755 0.412011 0.417058 0.426424 0.432463 0.436826 0.437857 0.444704 0.462517 0.466580 0.477225 0.487997 0.494934 0.499989 0.507761 0.519518 0.520955 0.538499 0.544854 0.551193 0.557879 0.565504 0.575618 0.589207 0.606466 0.646817 0.652790 0.673023 0.699479 0.704509 0.731377 0.754011 0.781568 0.785472 0.795374 0.798176 0.812655 0.814416 0.824785 0.828274 0.837021 0.847028 0.862417 0.870082 0.880431 0.895602 0.908972 0.915940 0.930873 0.935714 0.947897 0.953592 0.960593 0.969501 0.971689 0.977696 0.985775 0.998142 0.999143 1.004849 1.017014 1.025269 1.031415 1.052420 1.061001 1.068784 1.074235 1.078682 1.090891 1.105711 1.108112 1.120931 1.122667 1.128176 1.135562 1.140576 1.145453 1.158000 1.160472 1.164093 1.174521 1.177991 1.182746 1.201336 1.226318 1.232566 1.257531 1.268863 1.280475 1.317176 1.322814 1.345698 1.374456 1.439632 1.441382 1.465653 1.524431 1.536112 1.572350 1.640103 1.782587 5.101850 5.117531 5.131561 7.289706 22.427881 22.468271 22.485902 22.504318 22.534215 22.539039 22.568119 22.585968 22.598282 22.617964 22.627135 22.641185 22.642379 22.656161 22.666401 22.676494 22.681252 31.422525 41.462871 41.492254 41.530076 41.577809 191.504199</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">121.098828 29.118231 29.119019 29.119751 29.119242 22.050025 15.955843 15.956451 15.955624 15.956371 15.959634 15.957186 15.958080 15.954114 15.958055 15.958146 15.958007 15.958101 15.958124 15.958158 15.958956 15.958263 15.957710 18.409383 17.473030 17.475415 17.479956 1.771780 2.487335 2.495582 2.854657 2.809926 1.351231 1.406367 1.527879 1.388658 1.386471 1.375653 1.472674 1.474343 1.481289 1.494587 1.521787 1.379761 1.738878 1.398916 1.277781 2.077077 1.264435 1.212161 1.551960 1.299127 1.360811 1.225736 0.994149 0.874935 1.197295 1.003676 0.968773 1.296070 1.163613 1.132569 1.161264 1.139913 1.290514 1.108179 1.485692 1.251622 1.206566 1.523266 1.343172 1.158857 1.643450 1.450396 1.739224 1.688845 1.363338 1.846614 1.170020 1.151072 1.122740 1.372943 1.197363 1.167866 1.095477 1.135117 1.084540 2.084197 1.016219 1.525643 2.154140 2.229218 2.234353 2.311103 2.236457 2.246103 2.471760 2.862238 2.346158 2.398890 1.343943 1.618306 1.773997 1.848449 1.063210 1.467444 1.948777 2.098054 1.190782 1.099633 1.035906 1.702526 1.161844 1.465771 1.681356 1.186129 1.486550 1.141437 1.177018 1.210790 1.273237 1.223670 1.145587 1.222260 1.330586 1.166175 1.278220 1.416747 1.339600 1.036022 1.238263 1.300673 1.178767 1.194441 1.186880 1.287625 1.311238 0.899997 1.371242 1.443698 1.258423 1.118383 1.180688 1.478168 1.501876 1.394907 1.465271 1.513876 1.488730 1.478960 1.604755 1.363316 1.544670 1.613073 1.645333 1.381957 1.412729 1.937664 1.407985 1.912113 1.657802 1.472258 1.639539 1.959838 1.672505 1.424072 1.094679 1.379682 1.201169 1.673866 1.361795 1.397473 1.689817 1.665259 1.572156 1.553035 1.750574 1.760488 1.805620 1.812744 1.662125 1.636528 1.996335 1.942598 2.066447 2.019464 2.006183 2.178530 1.784564 2.063765 1.922464 2.060212 2.153222 1.863666 2.261827 2.648109 2.643611 2.299846 1.457936 2.276610 2.162492 1.753672 1.689490 2.357936 2.406254 1.997209 1.763662 2.657990 2.154685 2.336252 2.587406 2.496019 2.501446 2.527153 2.552359 2.561555 2.509792 2.320690 2.584999 2.642222 2.653738 2.704415 2.987655 2.754547 2.569697 3.027248 2.944676 2.768390 3.017371 2.818338 2.950278 2.985339 2.940280 2.954135 3.044671 2.920999 2.612985 2.941100 2.980345 3.064014 2.913995 3.019353 2.948504 2.997287 2.945488 2.659549 2.674027 2.809087 2.716013 2.583662 2.596503 2.572989 2.696295 2.721632 2.584143 2.871852 2.686803 2.679334 2.576319 2.800195 2.601679 2.792063 2.580123 2.568982 2.745147 2.678241 2.779241 2.600677 2.776152 2.848163 2.782816 2.719168 2.890006 2.920835 2.898700 3.082872 3.106615 4.161520 3.079594 3.177138 4.694465 2.905432 4.119606 4.911269 5.044919 13.838838 13.843884 13.886090 29.657061 57.397233 57.416410 57.408836 57.411073 57.401678 57.412499 57.411726 57.403549 57.408718 57.399923 57.389427 57.384565 57.388738 57.379458 57.375683 57.376412 57.371326 80.068543 105.857048 105.853579 105.851770 105.846816 495.207420</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.415729774901D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10657.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T08:14:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">0.74089 1.22761 0.97385 1.00767 1.18089 0.24810 1.80013 1.80009 1.80043 0.20791 0.20784 0.20760 0.75428 0.75264 0.75773 0.39253 0.35264 0.33014 1.13220 0.85962 0.93262 0.90495 1.23516 1.01560 1.23994 0.42211 0.24802 0.46690 1.13243 0.85924 0.94045 1.00460 1.20911 1.01862 1.21186 0.49192 0.32059 0.46925 1.13250 0.85913 0.95036 1.00192 1.05252 1.16589 1.20232 0.35899 0.43949 0.45208 1.13246 0.85920 0.94403 1.00300 1.21465 1.23578 0.97982 0.49388 0.48979 0.30058 1.15945 0.83077 0.83152 0.76921 1.00155 1.00343 0.99529 0.17141 0.14440 0.15363 1.17428 0.81407 0.73495 0.63437 0.91461 0.77730 0.96194 0.05107 0.04577 0.26518 1.17440 0.81394 0.74167 0.64692 0.78485 0.93572 0.89611 0.04084 0.18531 0.20815 1.17420 0.81414 0.71925 0.63175 0.86632 0.91438 0.91675 0.05743 0.13185 0.18188 1.17429 0.81416 0.73914 0.70847 0.86153 0.83696 0.97653 0.12809 0.13510 0.22250 1.17429 0.81418 0.73986 0.70815 0.96688 0.99396 0.71620 0.18421 0.23184 0.05776 1.17433 0.81404 0.73766 0.54477 0.88550 0.78089 0.92228 0.05917 0.04113 0.06755 1.17425 0.81418 0.72121 0.63123 0.88675 0.86871 0.92140 0.09972 0.11309 0.19158 1.17426 0.81419 0.72377 0.61879 0.85926 0.90326 0.91226 0.05931 0.15789 0.18524 1.17426 0.81421 0.72517 0.60279 0.87672 0.89010 0.91030 0.06117 0.14684 0.19865 1.17414 0.81396 0.71600 0.75145 0.86900 0.92749 0.95066 0.09483 0.22663 0.26285 1.17426 0.81418 0.72389 0.61217 0.86501 0.89850 0.91106 0.04694 0.15576 0.18983 1.17427 0.81418 0.72477 0.60346 0.87332 0.89088 0.90887 0.06191 0.15492 0.19165 1.17426 0.81419 0.72514 0.60369 0.86794 0.89861 0.90777 0.05700 0.15897 0.19103 1.17427 0.81419 0.72539 0.60186 0.87293 0.89354 0.90712 0.05363 0.15718 0.18727 1.17427 0.81421 0.72627 0.59707 0.86974 0.89480 0.90844 0.05133 0.14857 0.18187 1.17426 0.81425 0.72606 0.58844 0.86755 0.89599 0.91180 0.04487 0.16160 0.18578 1.17422 0.81433 0.72664 0.66933 0.88311 0.92057 0.91932 0.14632 0.22493 0.22302 0.51253 0.19948 0.51014 0.19831 0.51193 0.20765 0.51462 0.22765 0.52429 0.23562 0.51978 0.26916 0.51230 0.23131 0.51229 0.21565 0.51135 0.21672 0.51343 0.24848 0.51009 0.20922 0.50914 0.20048 0.52266 0.20886 0.51844 0.26384 0.51733 0.27621 0.51776 0.25664 0.51866 0.28084 0.51909 0.27622 0.52278 0.27833 0.50852 0.25936 0.50350 0.21880 0.51877 0.27868 0.51905 0.28099 0.51985 0.28596 0.51939 0.28032 0.51935 0.27715 0.51904 0.27924 0.47010 0.13761 0.51943 0.28320 0.51930 0.28065 0.51908 0.28468 0.51891 0.28451 0.51965 0.27922 0.51969 0.27939 0.51561 0.27196 0.51620 0.26489 0.51563 0.27269</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">0.74107 1.22735 0.97774 1.00580 1.16355 0.50668 1.79653 1.79615 1.79674 0.20874 0.20929 0.20902 0.69625 0.68605 0.69687 0.36488 0.42334 0.38612 1.13232 0.85952 0.93118 0.93864 1.16490 0.97394 1.30042 0.45553 0.24865 0.53127 1.13274 0.85909 0.96126 0.99723 1.04718 0.99189 1.25821 0.38437 0.42542 0.56202 1.13286 0.85891 0.97790 1.01320 0.91648 1.21783 1.13004 0.34474 0.50395 0.47014 1.13284 0.85899 0.97226 1.01491 1.23036 1.07284 0.96399 0.52056 0.44672 0.38093 1.15951 0.83077 0.83041 0.78803 0.99393 0.98714 0.99103 0.19676 0.15605 0.15028 1.17440 0.81397 0.73479 0.67661 0.90682 0.81102 0.88834 0.08831 0.11757 0.14472 1.17444 0.81395 0.74008 0.65087 0.71723 0.95711 0.92345 0.01437 0.21062 0.19623 1.17426 0.81421 0.72240 0.63164 0.85764 0.90134 0.91229 0.06906 0.16374 0.17324 1.17429 0.81421 0.73770 0.70246 0.93438 0.79045 0.94909 0.18921 0.09465 0.19553 1.17428 0.81420 0.73711 0.72986 0.97391 1.00279 0.69992 0.19164 0.24766 0.04295 1.17439 0.81413 0.73511 0.54904 0.85015 0.76985 0.94023 0.00618 -0.05064 0.15282 1.17430 0.81420 0.72114 0.64697 0.88499 0.87631 0.89010 0.10119 0.12689 0.15806 1.17430 0.81421 0.72202 0.63655 0.85238 0.88872 0.91218 0.05853 0.14856 0.19743 1.17431 0.81422 0.72402 0.61548 0.86470 0.87898 0.90815 0.06088 0.14853 0.19981 1.17435 0.81403 0.71448 0.79753 0.84912 0.91034 0.87330 0.11756 0.29538 0.19775 1.17430 0.81421 0.72292 0.62431 0.85743 0.88382 0.91152 0.04674 0.14217 0.19756 1.17431 0.81421 0.72335 0.61956 0.86300 0.87880 0.90899 0.05945 0.14627 0.19613 1.17431 0.81421 0.72357 0.61936 0.85921 0.88277 0.90969 0.05468 0.14539 0.19857 1.17431 0.81422 0.72382 0.61801 0.86245 0.87984 0.90863 0.05295 0.14719 0.19101 1.17432 0.81424 0.72483 0.61240 0.85956 0.88136 0.90864 0.04799 0.13972 0.19056 1.17431 0.81428 0.72444 0.60726 0.85538 0.88269 0.91059 0.04838 0.15231 0.18694 1.17426 0.81436 0.72492 0.68458 0.87696 0.91012 0.91197 0.15638 0.21754 0.22405 0.51409 0.26552 0.49174 0.14296 0.51207 0.22619 0.51228 0.23383 0.51603 0.27456 0.51368 0.25610 0.50913 0.23380 0.50991 0.23446 0.50966 0.23011 0.51186 0.24332 0.50940 0.24003 0.49839 0.16723 0.50784 0.25689 0.51256 0.26141 0.51315 0.29315 0.51361 0.27101 0.51291 0.28681 0.51355 0.29378 0.51641 0.28848 0.50455 0.23912 0.50266 0.22489 0.51336 0.29109 0.51341 0.29042 0.51389 0.29719 0.51379 0.29347 0.51366 0.29248 0.51358 0.29201 0.41542 0.20383 0.51370 0.29781 0.51365 0.29670 0.51347 0.29778 0.51346 0.29745 0.51418 0.29103 0.51418 0.29153 0.51088 0.27880 0.51131 0.27240 0.51088 0.27895</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 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="60">1.107819 -0.536364 -0.619404 -0.566044 -0.594397 -0.083900 -0.356572 -0.398352 -0.419827 -0.581969 -0.614327 0.058738 -0.394157 -0.404881 -0.389082 -0.743851 -0.374985 -0.384061 -0.381756 -0.372431 -0.353621 -0.356579 -0.695144 0.220385 0.365301 0.261741 0.253885 0.209412 0.230226 0.257067 0.255633 0.260233 0.244818 0.250573 0.334386 0.235267 0.226031 0.193706 0.215377 0.200277 0.192667 0.195106 0.256331 0.272447 0.195553 0.196165 0.188921 0.192741 0.193865 0.194416 0.380748 0.188488 0.189649 0.188757 0.189092 0.194797 0.194289 0.210328 0.216295 0.210175</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.08514426e+00 3.66945961e+00 -2.05904743e+00</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">-18.0086 9.3268 -5.2336</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">20.9450</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-325.3325 -151.4315 -158.4260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">47.6744 -35.9119 3.3350</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-113.6025 60.2985 53.3040 47.6744 -35.9119 3.3350</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1599.9923 96.7666 -107.4932 -54.4311 295.9791 -294.9976 -88.2106 20.7372 -37.3847 8.2355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-48435.7366 -1393.1223 -837.3210 2287.6557 -2352.1375 591.7921 50.5856 -761.0786 17.5248 -6436.4102 -6446.0698 -367.4215 97.5769 -232.9584 131.3187</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1422.084767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.9E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.847E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-84.4606754,44.8304666,39.6302088,35.4447626,-26.6996193,2.4795228</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H37N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-7.0851443 3.6694596 -2.0590474</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="7.41623246"
                        y3="-0.79333561"
                        z3="0.91234063">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000240212 0.000024501 -0.000082625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007016 -0.000005600 0.000010023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000045036 -0.000106771 0.000003416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000157076 0.000029062 0.000085192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002016 0.000018124 0.000020181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000076034 -0.000027562 0.000007174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000044983 0.000008855 -0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000068296 -0.000009346 -0.000030006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001203 0.000045577 0.000032919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012149 -0.000014080 0.000010681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009018 -0.000021510 0.000017870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013703 -0.000024681 0.000012434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002878 -0.000012799 -0.000020035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004023 0.000011612 0.000023790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001918 -0.000006979 0.000012596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000035449 0.000044827 -0.000050011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001008 0.000006573 0.000003408</array>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="7.41623"
                        y3="-0.79334"
                        z3="0.91234"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.29256"
                        y3="-0.93771"
                        z3="0.44449"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.41317"
                        y3="-2.16196"
                        z3="1.02525"/>
                  <atom elementType="O"
                        id="a4"
                        x3="8.84669"
                        y3="-1.06807"
                        z3="0.19307"/>
                  <atom elementType="O"
                        id="a5"
                        x3="7.38898"
                        y3="0.1352"
                        z3="2.26557"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.54597"
                        y3="1.31913"
                        z3="0.00955"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.82204"
                        y3="0.08693"
                        z3="-0.61692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.02731"
                        y3="1.29895"
                        z3="-0.48606"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40341"
                        y3="-0.18538"
                        z3="-0.0986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9029"
                        y3="2.60967"
                        z3="-0.47066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.49675"
                        y3="1.25626"
                        z3="1.53246"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.9388"
                        y3="0.36255"
                        z3="0.32431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.21671"
                        y3="-1.35995"
                        z3="-0.90222"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.61202"
                        y3="-1.7888"
                        z3="-0.38783"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.71739"
                        y3="-0.72101"
                        z3="-0.56124"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.31595"
                        y3="0.25604"
                        z3="-0.3466"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1151"
                        y3="-1.22426"
                        z3="-0.13458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.22656"
                        y3="-0.16632"
                        z3="-0.31763"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.62394"
                        y3="-0.66421"
                        z3="0.11538"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.73644"
                        y3="0.39049"
                        z3="-0.08102"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-9.13402"
                        y3="-0.10448"
                        z3="0.35468"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-10.24723"
                        y3="0.94887"
                        z3="0.15176"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-11.63954"
                        y3="0.44655"
                        z3="0.59137"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.80867"
                        y3="0.28478"
                        z3="-1.70572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.51112"
                        y3="-0.75243"
                        z3="-0.40446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9805"
                        y3="0.98925"
                        z3="-1.54467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.40136"
                        y3="2.33663"
                        z3="-0.42131"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.25213"
                        y3="0.70202"
                        z3="-0.19205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.42962"
                        y3="-0.47356"
                        z3="0.96904"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.38605"
                        y3="3.46272"
                        z3="0.0312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.82957"
                        y3="2.59855"
                        z3="-0.23047"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.03964"
                        y3="2.69333"
                        z3="-1.56019"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.45581"
                        y3="1.39294"
                        z3="1.8600"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.12641"
                        y3="2.06126"
                        z3="1.94255"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.88491"
                        y3="0.27267"
                        z3="1.83866"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.12172"
                        y3="0.79925"
                        z3="1.33433"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.47214"
                        y3="-2.22633"
                        z3="-0.8518"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.29289"
                        y3="-1.07642"
                        z3="-1.97255"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.9173"
                        y3="-2.70543"
                        z3="-0.93108"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.5381"
                        y3="-2.0747"
                        z3="0.68178"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.75256"
                        y3="-0.40291"
                        z3="-1.62482"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.47199"
                        y3="0.18561"
                        z3="0.03004"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.85618"
                        y3="1.21098"
                        z3="-0.44735"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.31395"
                        y3="-0.33877"
                        z3="-1.27347"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.37192"
                        y3="-2.13083"
                        z3="-0.72104"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.08179"
                        y3="-1.54216"
                        z3="0.92847"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.96721"
                        y3="0.74397"
                        z3="0.26337"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.26333"
                        y3="0.14498"
                        z3="-1.38282"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.59093"
                        y3="-0.96734"
                        z3="1.18282"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.88148"
                        y3="-1.57874"
                        z3="-0.45871"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.08674"
                        y3="-1.61891"
                        z3="0.73678"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.47832"
                        y3="1.3069"
                        z3="0.49053"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.77148"
                        y3="0.69068"
                        z3="-1.14947"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.1027"
                        y3="-0.40048"
                        z3="1.42431"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.39281"
                        y3="-1.02255"
                        z3="-0.21344"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.27958"
                        y3="1.24264"
                        z3="-0.91746"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.98762"
                        y3="1.86675"
                        z3="0.71817"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-11.93428"
                        y3="-0.45368"
                        z3="0.0196"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-12.41736"
                        y3="1.21628"
                        z3="0.43396"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.6432"
                        y3="0.17703"
                        z3="1.6645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
               </bondArray>
               <formula concise="C 17 H 37 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.25119999999976</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/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,10,11,22,21,20,19,18,17,15,14,13,9,7,8,16,12,6,2,3,4,5,1/E:(2,3)(20,21,22)/CRV:18.4,20.1,21.1,22.1/rA:60SOO1O1O1N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s7;s6;s6;s2s8;s9;s13;s14;s1s12;s15;s17;s18;s19;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s21;s21;s22;s22;s23;s23;s23;/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-23972.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=000114474-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000114474</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="60">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="60">0 0 0 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000305 0.000049 0.086377 0.021912</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">-8.677711e-06</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">2059.5338618529</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">712</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H37NO4S</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="7.2122"
                                 y3="-0.531539"
                                 z3="0.475781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.078317"
                                 y3="-0.743298"
                                 z3="0.113899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.243901"
                                 y3="-1.922407"
                                 z3="0.616872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.622971"
                                 y3="-0.772015"
                                 z3="-0.292939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.210738"
                                 y3="0.391356"
                                 z3="1.833139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.268705"
                                 y3="1.475894"
                                 z3="-0.251627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.551086"
                                 y3="0.230211"
                                 z3="-0.858391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.732359"
                                 y3="1.490235"
                                 z3="-0.797443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.157293"
                                 y3="-0.075246"
                                 z3="-0.293267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.58141"
                                 y3="2.75359"
                                 z3="-0.70411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.272879"
                                 y3="1.406538"
                                 z3="1.271792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.691335"
                                 y3="0.57135"
                                 z3="-0.022606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.463908"
                                 y3="-1.260378"
                                 z3="-1.080356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.831093"
                                 y3="-1.721806"
                                 z3="-0.520625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.964944"
                                 y3="-0.678118"
                                 z3="-0.651723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.046801"
                                 y3="0.497712"
                                 z3="-0.740453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.335875"
                                 y3="-1.213671"
                                 z3="-0.179903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.475926"
                                 y3="-0.179928"
                                 z3="-0.320469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.846431"
                                 y3="-0.710137"
                                 z3="0.157705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.987905"
                                 y3="0.320395"
                                 z3="0.003833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.358583"
                                 y3="-0.20691"
                                 z3="0.484707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-10.500954"
                                 y3="0.822279"
                                 z3="0.324334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-11.866071"
                                 y3="0.287729"
                                 z3="0.808901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.496227"
                                 y3="0.431586"
                                 z3="-1.945237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.265303"
                                 y3="-0.594451"
                                 z3="-0.673119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.656275"
                                 y3="1.183342"
                                 z3="-1.855168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.085501"
                                 y3="2.535699"
                                 z3="-0.740996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.520401"
                                 y3="0.79777"
                                 z3="-0.360523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.226246"
                                 y3="-0.36656"
                                 z3="0.771613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.062541"
                                 y3="3.61533"
                                 z3="-0.215319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.517413"
                                 y3="2.717884"
                                 z3="-0.427579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.679025"
                                 y3="2.844126"
                                 z3="-1.797289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.240962"
                                 y3="1.5190"
                                 z3="1.635156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.898315"
                                 y3="2.2238"
                                 z3="1.663677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.692788"
                                 y3="0.430694"
                                 z3="1.560366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.89897"
                                 y3="1.0084"
                                 z3="0.982475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.245137"
                                 y3="-2.111488"
                                 z3="-1.057145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.582783"
                                 y3="-0.974801"
                                 z3="-2.146252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.134506"
                                 y3="-2.643025"
                                 z3="-1.057118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.71445"
                                 y3="-2.009798"
                                 z3="0.544599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.043369"
                                 y3="-0.35709"
                                 z3="-1.712109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.719502"
                                 y3="0.2316"
                                 z3="-0.065238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.562159"
                                 y3="1.464716"
                                 z3="-0.855421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.026251"
                                 y3="-0.0937"
                                 z3="-1.669267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.592566"
                                 y3="-2.123607"
                                 z3="-0.761179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.259337"
                                 y3="-1.534526"
                                 z3="0.880019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.216976"
                                 y3="0.733813"
                                 z3="0.255282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.555855"
                                 y3="0.134273"
                                 z3="-1.382438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.770359"
                                 y3="-1.016247"
                                 z3="1.222094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.103245"
                                 y3="-1.628087"
                                 z3="-0.411219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.896786"
                                 y3="-1.407802"
                                 z3="0.376056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.730643"
                                 y3="1.240249"
                                 z3="0.570205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.065975"
                                 y3="0.623533"
                                 z3="-1.06151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.284285"
                                 y3="-0.50594"
                                 z3="1.55137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.616365"
                                 y3="-1.128453"
                                 z3="-0.078222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.576225"
                                 y3="1.119059"
                                 z3="-0.741892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.242408"
                                 y3="1.743662"
                                 z3="0.885517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-12.160292"
                                 y3="-0.616759"
                                 z3="0.24363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-12.66555"
                                 y3="1.04062"
                                 z3="0.681376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-11.827194"
                                 y3="0.014388"
                                 z3="1.880369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a57" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a60" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 37 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">314.25119999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,10,11,22,21,20,19,18,17,15,14,13,9,7,8,16,12,6,2,3,4,5,1/E:(2,3)(20,21,22)/CRV:18.4,20.1,21.1,22.1/rA:60SOO1O1O1N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s7;s6;s6;s2s8;s9;s13;s14;s1s12;s15;s17;s18;s19;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7708220 0.0379083 0.0372201</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= 23436 NPrTT= 114119 LenC2= 15858 LenP2D= 47134.</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= 312 RedAO= T EigKep= 1.33D-03 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 260 266 267 267 268 MxSgAt= 60 MxSgA2= 60.</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">-1421.14057965359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.35012804396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209548390377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.39084046734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040712423374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.49702167196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.893818795376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.85447981265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.357458140687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.62511803693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.229361775715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1421.95781518299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332697146055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.06911033219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111295149198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08205496848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012944636289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08402041900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001965450529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08450706597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486646967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08456949268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062426706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08457414366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004650981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475442331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180279654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475469779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475437915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000318642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475498870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000609547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475502296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475502477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475502535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475502548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1422.08475502548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1422.08475503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.415729896079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.449382681793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.552034168836e+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">Keep J ints in memory in canonical form, NReq=1207758796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315598 IEndB=      315598 NGot=  2818572288 MDV=  1626145485</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1626145485 LenY=  1626047700</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</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= 2818571372 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="9">Keep J ints in memory in canonical form, NReq=1207460773.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.19D+02 5.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.38D+02 5.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 7.71D-01 1.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">178 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 5.49D-04 3.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 6.63D-08 1.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 4.25D-12 2.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.09D-15 4.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.89D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 804 with 183 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 238.15 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">318.217 -9.985 205.775 0.492 -0.465 190.462</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.254 -5.488 385.417 -4.223 13.523 375.296</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">PT4794.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T08:25:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-88.25184 -18.73573 -18.70907 -18.70474 -18.70406 -14.17042 -10.00333 -9.99307 -9.98329 -9.98010 -9.97484 -9.94382 -9.92817 -9.91902 -9.91546 -9.91126 -9.90436 -9.90126 -9.89715 -9.89501 -9.89409 -9.89257 -9.88461 -7.84127 -5.86067 -5.86024 -5.85862 -0.97046 -0.93292 -0.90393 -0.81957 -0.81010 -0.77254 -0.74535 -0.74138 -0.72962 -0.72669 -0.70861 -0.69105 -0.67621 -0.65177 -0.62717 -0.59899 -0.58093 -0.56345 -0.54892 -0.53377 -0.53142 -0.52331 -0.51704 -0.51150 -0.50997 -0.49836 -0.46728 -0.46252 -0.44534 -0.43537 -0.43356 -0.42601 -0.41976 -0.41085 -0.40568 -0.40448 -0.39866 -0.39767 -0.39122 -0.38630 -0.38230 -0.37826 -0.37509 -0.37085 -0.36212 -0.35479 -0.35279 -0.34923 -0.34880 -0.34186 -0.33678 -0.32735 -0.32494 -0.30824 -0.30740 -0.30665 -0.29639 -0.29525 -0.28634 -0.28619 -0.28323 -0.27968 -0.26694 -0.21601 -0.20308 -0.20084 -0.19195 -0.18619 -0.18512 -0.16583</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.03856 -0.02320 0.00212 0.01378 0.01916 0.02791 0.04223 0.04695 0.05185 0.05950 0.06099 0.06805 0.07342 0.07394 0.07815 0.07960 0.08330 0.08499 0.09432 0.09788 0.10321 0.10793 0.10920 0.11288 0.12028 0.12378 0.12720 0.12925 0.13186 0.13691 0.14221 0.14284 0.15089 0.15237 0.15397 0.15450 0.15942 0.16690 0.16834 0.17070 0.17398 0.17463 0.18011 0.18419 0.18720 0.18824 0.19138 0.19409 0.20162 0.20486 0.21044 0.21472 0.21880 0.22536 0.22601 0.23087 0.23399 0.23564 0.24168 0.24816 0.25400 0.25627 0.25957 0.26147 0.27297 0.27345 0.27795 0.28653 0.28940 0.29208 0.29833 0.29955 0.30676 0.30792 0.31372 0.33117 0.33393 0.33440 0.34196 0.34964 0.35838 0.36433 0.36871 0.37171 0.37592 0.39014 0.39361 0.40176 0.41201 0.41705 0.42642 0.43246 0.43683 0.43786 0.44471 0.46252 0.46658 0.47723 0.48800 0.49493 0.49999 0.50777 0.51952 0.52096 0.53851 0.54486 0.55119 0.55788 0.56550 0.57562 0.58920 0.60647 0.64683 0.65279 0.67302 0.69948 0.70451 0.73138 0.75401 0.78157 0.78547 0.79537 0.79817 0.81266 0.81441 0.82478 0.82828 0.83702 0.84703 0.86242 0.87008 0.88043 0.89561 0.90897 0.91593 0.93087 0.93572 0.94790 0.95359 0.96059 0.96950 0.97169 0.97769 0.98578 0.99815 0.99914 1.00485 1.01701 1.02527 1.03142 1.05242 1.06100 1.06878 1.07423 1.07868 1.09089 1.10571 1.10811 1.12093 1.12267 1.12818 1.13556 1.14058 1.14545 1.15800 1.16047 1.16409 1.17452 1.17799 1.18275 1.20134 1.22632 1.23257 1.25753 1.26886 1.28047 1.31717 1.32281 1.34570 1.37446 1.43963 1.44138 1.46565 1.52444 1.53612 1.57235 1.64011 1.78258 5.10185 5.11753 5.13157 7.28971 22.42788 22.46827 22.48591 22.50432 22.53421 22.53904 22.56812 22.58597 22.59828 22.61797 22.62714 22.64119 22.64238 22.65616 22.66640 22.67650 22.68126 31.42253 41.46287 41.49226 41.53008 41.57781 191.50420</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 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="60">1.107803 -0.536329 -0.619400 -0.566043 -0.594393 -0.083811 -0.356652 -0.398177 -0.419881 -0.581975 -0.614451 0.058568 -0.394121 -0.404899 -0.389053 -0.743783 -0.374977 -0.384037 -0.381747 -0.372409 -0.353614 -0.356527 -0.695190 0.220403 0.365299 0.261705 0.253837 0.209423 0.230238 0.257062 0.255627 0.260228 0.244818 0.250602 0.334415 0.235305 0.226030 0.193706 0.215374 0.200280 0.192666 0.195096 0.256339 0.272442 0.195546 0.196159 0.188911 0.192733 0.193860 0.194409 0.380746 0.188478 0.189642 0.188753 0.189085 0.194784 0.194274 0.210335 0.216303 0.210183</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">1.107803 -0.155583 -0.619400 -0.566043 -0.594393 -0.083811 0.229050 0.117366 0.019780 0.190942 0.215384 0.293873 0.025615 0.010756 -0.001291 -0.215002 0.016728 -0.002393 0.006521 0.005711 0.024224 0.032531 -0.058369</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.23039041e+00 3.51918902e+00 -1.80083047e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.18216710e+02 -9.98508033e+00 2.05774618e+02 4.91960873e-01 -4.65324861e-01 1.90462334e+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">-0.0022 -0.0016 -0.0011 3.8047 5.4117 11.9542 16.0548 18.4917 31.5055</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">11.7900 17.2450 31.4929 36.0744 42.0914 53.4252 60.3950 66.6619 75.2857 89.5781 96.7464 107.0438 118.4610 124.0331 135.7585 138.9208 151.2930 153.6021 173.6241 195.5008 199.3935 228.2072 233.3660 236.8367 246.2843 258.8502 278.5165 292.9854 307.0021 332.8545 339.0788 347.5179 352.4042 370.5688 391.4305 405.9125 417.6804 442.7521 457.3616 463.1583 469.6893 516.2106 524.4726 576.9185 592.5789 665.0782 720.8591 723.6390 731.7667 739.7826 750.7689 766.0162 804.1247 810.1472 825.7395 837.6715 848.4824 872.3167 877.7416 889.0467 914.5792 926.4769 940.7015 944.9506 970.6125 987.0226 992.4864 1005.9690 1016.8829 1019.5452 1027.5014 1033.8957 1051.0593 1059.0438 1064.6498 1066.0067 1078.7127 1079.7038 1084.0966 1096.1329 1102.0795 1124.1869 1125.4252 1143.4013 1167.1408 1186.4382 1192.8103 1199.0100 1208.8530 1215.9995 1217.5321 1236.4695 1248.7356 1258.4751 1267.9385 1278.6903 1281.4687 1284.1670 1287.9147 1292.4604 1297.2639 1299.4614 1306.0069 1319.2170 1321.9068 1335.9364 1343.5595 1350.4112 1352.0506 1356.6209 1357.7926 1362.1235 1365.5195 1389.1914 1392.0108 1394.0147 1421.6234 1435.8312 1452.5947 1459.3952 1460.6515 1462.8482 1463.4029 1464.5773 1468.3397 1468.9169 1471.7088 1474.2833 1478.0712 1479.2167 1480.6116 1483.4012 1486.3363 1489.4095 1495.4482 1505.1760 1561.3261 2115.6971 2920.6320 2948.5947 2950.2126 2952.1148 2953.5247 2958.1476 2962.9927 2966.0584 2968.0289 2969.3796 2970.3713 2973.1607 2983.1402 2986.9006 2988.0871 2993.9284 3002.3536 3013.3563 3014.2342 3015.5549 3020.5209 3021.0932 3026.7869 3036.9359 3043.2173 3044.9314 3049.5574 3066.8198 3069.6244 3072.0062 3091.6633 3129.7793 3132.0806 3139.0426 3142.5318 3147.1614</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">5.1741 4.8884 6.2992 5.1070 3.4242 1.6882 4.2293 4.6418 2.0688 2.7731 2.7377 2.8275 2.2676 3.4824 2.1269 3.2507 2.1776 2.1427 3.5501 4.9674 2.6305 3.1706 1.1151 2.4796 1.9651 2.7701 2.7472 2.8463 2.8001 6.2080 1.3564 2.9249 2.9629 2.9975 3.4876 3.0983 3.9539 4.1398 3.0248 2.3030 2.7496 4.2533 2.6272 3.1079 4.6360 14.3554 1.0610 1.0812 1.1357 3.9213 1.1538 1.1596 1.2922 6.0453 2.1389 3.7053 1.7554 1.7461 1.5683 1.8888 2.4694 4.2177 1.8868 2.1110 1.9443 3.1700 1.7791 1.3258 1.2376 2.2989 1.3455 3.1144 2.9787 2.7978 2.8206 2.1625 2.2291 2.0893 1.5669 2.0281 1.9294 2.2890 1.8447 1.4707 1.8674 1.7383 1.3591 1.4507 1.4141 1.5333 1.5145 1.4406 1.3259 1.3178 1.2715 1.1656 1.0988 1.2832 1.1580 1.1283 1.1291 1.1745 1.1376 1.1685 1.2913 1.2271 1.4759 1.3561 1.3816 1.6710 1.6211 1.4732 1.2231 1.2633 1.2174 1.1261 1.1565 1.1411 1.0919 1.0762 1.0731 1.0753 1.0726 1.0698 1.0811 1.0774 1.0550 1.0809 1.0441 1.0687 1.0803 1.0788 1.0900 1.0925 1.0776 1.0484 1.1598 1.0757 1.0823 1.0588 1.0586 1.0590 1.0593 1.0595 1.0593 1.0617 1.0596 1.0605 1.0623 1.0363 1.0960 1.0750 1.0809 1.0980 1.1016 1.0380 1.0503 1.1030 1.0353 1.0961 1.1044 1.1044 1.1042 1.1044 1.0544 1.1058 1.1006 1.0994 1.1077 1.1051 1.1051 1.1042 1.1039 1.1111</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0004 0.0009 0.0037 0.0039 0.0036 0.0028 0.0091 0.0122 0.0069 0.0131 0.0151 0.0191 0.0187 0.0316 0.0231 0.0370 0.0294 0.0298 0.0631 0.1119 0.0616 0.0973 0.0358 0.0819 0.0702 0.1094 0.1256 0.1440 0.1555 0.4052 0.0919 0.2081 0.2168 0.2425 0.3148 0.3008 0.4064 0.4781 0.3728 0.2911 0.3574 0.6678 0.4258 0.6095 0.9591 3.7412 0.3248 0.3336 0.3583 1.2644 0.3832 0.4009 0.4923 2.3377 0.8593 1.5319 0.7446 0.7828 0.7119 0.8796 1.2170 2.1330 0.9837 1.1106 1.0792 1.8195 1.0325 0.7905 0.7540 1.4080 0.8369 1.9615 1.9388 1.8488 1.8836 1.4479 1.5282 1.4351 1.0850 1.4357 1.3807 1.7044 1.3766 1.1328 1.4988 1.4417 1.1393 1.2288 1.2175 1.3358 1.3228 1.2976 1.2181 1.2296 1.2044 1.1229 1.0631 1.2468 1.1317 1.1105 1.1196 1.1685 1.1432 1.1982 1.3294 1.2903 1.5697 1.4570 1.4880 1.8120 1.7609 1.6105 1.3437 1.4364 1.3898 1.2893 1.3771 1.3861 1.3575 1.3505 1.3489 1.3557 1.3534 1.3520 1.3733 1.3697 1.3463 1.3842 1.3439 1.3778 1.3953 1.3986 1.4188 1.4279 1.4199 1.3994 1.6658 2.8370 5.4393 5.4238 5.4288 5.4378 5.4442 5.4626 5.4794 5.5030 5.4996 5.5092 5.5223 5.3972 5.7467 5.6507 5.6861 5.7987 5.8505 5.5534 5.6226 5.9096 5.5653 5.8942 5.9612 6.0012 6.0254 6.0332 5.7774 6.1277 6.1100 6.1127 6.2382 6.3781 6.3872 6.4106 6.4231 6.4838</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">5.6347 3.5053 0.4185 4.1543 0.9716 0.2785 0.2761 2.1155 0.0882 1.3461 3.5381 2.4442 2.5014 2.4221 0.4856 0.2379 0.8142 0.3465 0.7157 6.2328 2.7944 12.7684 0.0014 1.8124 2.3568 4.9158 2.1716 1.5162 1.8388 20.4061 1.6837 10.4846 0.2563 2.7123 6.7383 6.4633 2.7239 47.1587 8.3182 1.0721 0.1862 75.0910 0.3756 9.3874 38.0539 64.9329 17.5188 0.5768 7.6354 0.6494 5.9618 4.8865 1.4319 147.9006 39.5793 7.0404 46.0440 52.6318 42.9420 4.9004 23.4105 64.7327 33.6977 12.5069 12.8103 1.8040 1.8250 39.8824 99.7282 2.3652 1.0171 1.7817 4.6888 50.8682 3.0324 18.4433 0.3694 0.0376 1.0366 3.7652 8.8235 11.1773 12.1012 14.8665 2.5491 0.6159 19.9547 1.0743 2.2534 6.0417 8.4979 0.9807 1.3874 2.3509 4.3907 0.0900 0.9982 0.8142 1.5248 0.9699 0.1980 2.1524 0.3697 8.5005 0.4267 20.9750 0.1786 15.1684 2.3104 0.2628 0.3512 7.5168 12.0036 23.3374 11.3187 4.2702 17.6935 29.8604 21.0993 0.4222 0.1996 4.2617 6.9739 0.1254 2.1310 5.6392 9.0229 1.5646 11.2336 6.4443 0.4691 5.6368 6.3632 33.4769 30.8605 45.6884 431.9610 1272.2123 19.6207 0.2599 0.1964 6.6265 0.6478 0.8093 25.8707 23.1154 46.5339 171.9758 113.5773 38.8298 0.4133 11.9673 11.0663 0.7496 0.1203 16.9576 6.8624 0.8240 21.0864 13.8113 4.0782 8.3203 101.5487 224.0103 6.7566 31.9341 93.4143 54.0608 9.3196 6.2637 14.0437 1.3855 18.3701 3.6837</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="60">16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="H"
                        id="a39"
                        x3="-1.917298"
                        y3="-2.705427"
                        z3="-0.931082"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.538098"
                        y3="-2.074698"
                        z3="0.681776"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.752562"
                        y3="-0.402906"
                        z3="-1.624822"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.471994"
                        y3="0.185606"
                        z3="0.030039"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.856184"
                        y3="1.210977"
                        z3="-0.447351"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.313951"
                        y3="-0.338771"
                        z3="-1.273467"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.371917"
                        y3="-2.130831"
                        z3="-0.721037"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.081793"
                        y3="-1.542158"
                        z3="0.928473"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.967212"
                        y3="0.743974"
                        z3="0.263367"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.263331"
                        y3="0.144983"
                        z3="-1.382822"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.590925"
                        y3="-0.967338"
                        z3="1.182824"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.881478"
                        y3="-1.578738"
                        z3="-0.458713"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.08674"
                        y3="-1.61891"
                        z3="0.736781"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.478325"
                        y3="1.306895"
                        z3="0.490534"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.771484"
                        y3="0.690681"
                        z3="-1.149472"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.1027"
                        y3="-0.400479"
                        z3="1.424312"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.392811"
                        y3="-1.022551"
                        z3="-0.21344"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.279584"
                        y3="1.24264"
                        z3="-0.917457"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.987618"
                        y3="1.866754"
                        z3="0.718165"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-11.934279"
                        y3="-0.453678"
                        z3="0.019601"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-12.417364"
                        y3="1.216277"
                        z3="0.43396"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-11.643204"
                        y3="0.177034"
                        z3="1.6645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">314.25119999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,10,11,22,21,20,19,18,17,15,14,13,9,7,8,16,12,6,2,3,4,5,1/E:(2,3)(20,21,22)/CRV:18.4,20.1,21.1,22.1/rA:60SOO1O1O1N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s7;s6;s6;s2s8;s9;s13;s14;s1s12;s15;s17;s18;s19;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s2;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
