<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121840</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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="0.7092"
                        y3="-2.3886"
                        z3="0.1318"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8478"
                        y3="-3.2831"
                        z3="0.9521"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5368"
                        y3="-3.6401"
                        z3="-1.2651"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.2225"
                        y3="-0.0614"
                        z3="0.6584"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.0362"
                        y3="-0.8157"
                        z3="0.9277"/>
                  <atom elementType="C" id="a6" x3="4.3533" y3="1.2585" z3="0.3571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.7294"
                        y3="0.2036"
                        z3="-0.6914"/>
                  <atom elementType="C" id="a8" x3="0.5711" y3="2.2485" z3="1.0245"/>
                  <atom elementType="C" id="a9" x3="1.9814" y3="1.7293" z3="1.2075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9256"
                        y3="1.7171"
                        z3="0.2462"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9655"
                        y3="-1.0971"
                        z3="-0.5611"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2794"
                        y3="2.8030"
                        z3="-0.3754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8348"
                        y3="-1.3823"
                        z3="-1.2374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3115"
                        y3="1.2403"
                        z3="2.5942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9971"
                        y3="-2.6196"
                        z3="-1.1251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.9011"
                        y3="-1.4914"
                        z3="-0.3385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.5167"
                        y3="-2.0799"
                        z3="0.4389"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4644"
                        y3="-1.4411"
                        z3="-0.8643"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.1223"
                        y3="3.3280"
                        z3="-0.5220"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.0536"
                        y3="2.9423"
                        z3="-1.4145"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.4487"
                        y3="-2.9082"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.4078"
                        y3="3.5988"
                        z3="-1.4370"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.8710"
                        y3="1.8541"
                        z3="-2.4336"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.1910"
                        y3="-0.1558"
                        z3="1.3185"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.0718"
                        y3="0.4406"
                        z3="2.6954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6083"
                        y3="0.8927"
                        z3="1.3551"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9908"
                        y3="2.1372"
                        z3="0.1942"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5676"
                        y3="0.6196"
                        z3="-1.6951"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8054"
                        y3="-0.0028"
                        z3="-0.6312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1296"
                        y3="1.4327"
                        z3="1.2379"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.3889"
                        y3="3.0341"
                        z3="1.7691"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.6861"
                        y3="2.0986"
                        z3="-0.7428"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.9528"
                        y3="3.6458"
                        z3="-0.5803"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.4983"
                        y3="2.0407"
                        z3="-1.1260"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.4643"
                        y3="-0.6368"
                        z3="-1.9401"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7343"
                        y3="2.0522"
                        z3="3.1939"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.9972"
                        y3="0.3889"
                        z3="2.5967"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.4035"
                        y3="0.8891"
                        z3="3.0981"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.5507"
                        y3="-2.8583"
                        z3="-2.0963"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.5934"
                        y3="-3.4973"
                        z3="-0.8612"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.5468"
                        y3="-0.9590"
                        z3="-1.0477"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.1165"
                        y3="-0.4046"
                        z3="-0.9021"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.4605"
                        y3="-1.8339"
                        z3="-1.8870"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.7446"
                        y3="-1.5672"
                        z3="1.3799"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.8468"
                        y3="-2.9010"
                        z3="0.6989"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.4478"
                        y3="-2.5121"
                        z3="0.0575"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.3762"
                        y3="4.1300"
                        z3="0.1700"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.2679"
                        y3="-0.8927"
                        z3="1.5883"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.5920"
                        y3="4.0536"
                        z3="-2.4159"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.1909"
                        y3="2.8581"
                        z3="-1.2441"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.5029"
                        y3="4.3863"
                        z3="-0.6820"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.6541"
                        y3="1.0981"
                        z3="-2.3159"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.9136"
                        y3="1.3366"
                        z3="-2.3790"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.9557"
                        y3="2.2736"
                        z3="-3.4419"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.2361"
                        y3="-0.3405"
                        z3="3.4424"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.8228"
                        y3="1.2257"
                        z3="2.8199"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.0820"
                        y3="0.8819"
                        z3="2.8429"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.2038"
                        y3="-4.1971"
                        z3="0.9619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 20 H 33 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.28389999999973</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/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19,21,23H,6-7,9,11,13-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,14,17,25,12,6,19,8,10,7,13,15,18,20,9,11,24,16,21,5,4,2,3,1/E:(1,2)/CRV:8.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1,24.1/rA:58SOO1O1NCCCC3C3C3CC3CCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6s9;s7;s8;s11;s9;s1s13;s5;s11;s1s16;s12;s19;s2s3s16;s20;s20;s4s5;s24;s6;s6;s7;s7;s8;s8;s10;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s18;s17;s17;s17;s19;s5;s22;s22;s22;s23;s23;s23;s25;s25;s25;s2;/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-31287.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=000121840.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 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">000121840</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="58">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">15 18 21 58 21 24 16 24 48 7 10 26 27 11 28 29 9 12 30 31 10 14 32 13 17 19 33 34 15 35 36 37 38 39 40 18 21 41 44 45 46 42 43 20 47 22 23 49 50 51 52 53 54 25 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8143 1.8076 1.3544 0.9809 1.225 1.2283 1.4416 1.3863 1.0162 1.5342 1.5036 1.0931 1.0978 1.514 1.0985 1.0973 1.5139 1.5337 1.0964 1.0976 1.3475 1.507 1.0867 1.348 1.5066 1.504 1.0981 1.092 1.4984 1.0894 1.0943 1.0932 1.0962 1.0952 1.0934 1.5307 1.5198 1.097 1.0956 1.0911 1.0951 1.094 1.0955 1.3463 1.0893 1.5051 1.502 1.095 1.095 1.0951 1.0948 1.0897 1.0954 1.5052 1.0932 1.0936 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">15 21 16 16 24 7 7 7 10 10 26 6 6 6 11 11 28 9 9 9 12 12 30 8 8 10 6 6 9 7 7 13 8 8 8 19 19 33 11 11 15 9 9 9 36 36 37 1 1 1 13 13 39 5 5 5 18 18 21 11 11 11 44 44 45 1 1 1 16 16 42 12 12 20 19 19 22 2 2 3 20 20 20 49 49 50 20 20 20 52 52 53 4 4 5 24 24 24 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">18 58 24 48 48 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 10 14 14 9 32 32 13 17 17 19 33 34 33 34 34 15 35 35 36 37 38 37 38 38 13 39 40 39 40 40 18 21 41 21 41 41 44 45 46 45 46 46 16 42 43 42 43 43 20 47 47 22 23 23 3 16 16 49 50 51 50 51 51 52 53 54 53 54 54 5 25 25 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">98.3871 111.9618 123.2855 117.6864 118.8575 113.084 109.6753 107.8554 113.0109 107.237 105.5382 114.0926 109.145 109.4052 109.2482 109.1743 105.4148 114.2986 108.4601 108.5473 108.973 109.199 107.1236 124.723 115.2495 120.0017 127.9854 112.5468 119.4475 124.1787 115.6551 120.1238 113.1063 109.3401 109.6875 106.5854 111.3164 106.5352 127.3023 117.6511 115.0414 110.374 113.0925 110.2121 109.5252 107.8063 105.6036 110.0981 110.6549 108.7909 109.9608 112.0881 105.1506 111.9794 111.9163 106.5713 112.3655 108.3273 105.2119 109.9342 115.1156 109.7164 105.9744 107.8769 107.939 113.7579 108.0115 108.9156 109.9672 108.1929 107.8374 127.5395 114.3514 118.0878 120.4856 124.9757 114.5347 122.9515 113.2894 123.7551 110.2357 110.2283 112.4262 108.5498 107.6411 107.63 109.9 114.6379 109.7363 107.1649 107.9452 107.2141 125.7788 121.8471 112.3654 109.2717 109.5246 110.7872 109.3874 109.3994 108.4495</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">18 18 18 15 15 15 58 58 24 24 24 48 48 48 16 16 48 48 10 10 10 26 26 26 27 27 27 7 7 26 26 27 27 6 6 28 28 29 29 12 12 30 30 31 31 9 9 9 30 30 30 31 31 31 8 8 14 14 8 8 8 10 10 10 7 7 17 17 7 7 7 13 13 13 8 8 33 33 34 34 11 11 11 35 35 35 5 5 5 21 21 21 41 41 41 5 5 18 18 41 41 12 12 47 47 19 19 19 23 23 23 19 19 19 22 22 22 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">15 15 15 18 18 18 21 21 16 16 16 16 16 16 24 24 24 24 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">13 39 40 16 42 43 3 16 18 21 41 18 21 41 4 25 4 25 11 28 29 11 28 29 11 28 29 9 32 9 32 9 32 13 17 13 17 13 17 10 14 10 14 10 14 19 33 34 19 33 34 19 33 34 6 32 6 32 36 37 38 36 37 38 15 35 15 35 44 45 46 44 45 46 20 47 20 47 20 47 1 39 40 1 39 40 1 42 43 1 42 43 1 42 43 2 3 2 3 2 3 22 23 22 23 49 50 51 49 50 51 52 53 54 52 53 54 55 56 57 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">80.003 -41.761 -156.8041 158.2929 -79.333 37.5332 0.2637 179.5586 148.0346 -84.7591 29.7479 -36.774 90.4322 -155.0608 0.0079 178.9419 -175.1301 3.8038 -63.8019 58.7117 173.5845 63.3316 -174.1548 -59.282 177.7924 -59.694 55.1788 125.8124 -55.8539 0.4572 178.7909 -115.423 62.9107 94.0548 -83.5721 -28.4025 153.9707 -143.2056 39.1675 -0.9567 177.188 120.8323 -61.0231 -123.1014 55.0433 -179.2274 -60.6301 55.8531 59.2656 177.863 -65.6539 -57.4397 61.1577 177.6408 178.0607 -0.172 -0.0016 -178.2343 -91.5682 145.3435 27.4014 86.671 -36.4174 -154.3595 -177.5165 1.6074 0.0102 179.1342 46.7456 166.3048 -71.734 -130.9847 -11.4254 110.5358 -122.6934 59.0341 117.1234 -61.1491 1.3389 -176.9335 90.9715 -146.853 -30.2712 -88.172 34.0035 150.5853 67.2458 -54.0442 -171.5902 -59.7186 178.9914 61.4454 -175.5161 63.194 -54.352 -5.0566 174.2316 121.9415 -58.7702 -120.3966 58.8917 -178.7968 1.9625 -0.5808 -179.8215 120.8414 -119.345 0.7387 -59.8425 59.9711 -179.9452 123.586 2.834 -117.8595 -55.6947 -176.4468 62.8597 98.7349 -21.0731 -140.6615 -80.2469 159.945 40.3566</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">291</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24310 NPrTT= 119939 LenC2= 21206 LenP2D= 63177.</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= 324 RedAO= T EigKep= 1.46D-03 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 31 out of a maximum of 291</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="168">0.00052 0.00123 0.00226 0.00358 0.00402 0.00462 0.00501 0.00578 0.00597 0.00705 0.00715 0.00734 0.00758 0.00916 0.01067 0.01296 0.01323 0.01348 0.01399 0.01529 0.01602 0.01683 0.01987 0.02265 0.02297 0.03136 0.03183 0.03386 0.03475 0.03793 0.03901 0.04017 0.04224 0.04826 0.04988 0.05244 0.05492 0.05506 0.05549 0.05615 0.05840 0.06038 0.06486 0.06864 0.06891 0.06925 0.06985 0.07012 0.07041 0.07154 0.07294 0.07327 0.07460 0.07541 0.07648 0.09105 0.09265 0.09438 0.09922 0.10145 0.11097 0.11656 0.12940 0.13170 0.13509 0.13909 0.14401 0.15174 0.15645 0.15828 0.15864 0.15954 0.15979 0.15999 0.16000 0.16001 0.16005 0.16016 0.16024 0.16035 0.16044 0.16061 0.16067 0.16146 0.16183 0.16293 0.16485 0.16654 0.18166 0.19094 0.20311 0.21891 0.22043 0.22103 0.22286 0.23155 0.23227 0.23521 0.24178 0.24932 0.25017 0.25030 0.25097 0.25167 0.25309 0.25550 0.25994 0.26499 0.28026 0.28818 0.29423 0.29753 0.30328 0.30420 0.31255 0.31365 0.31771 0.31895 0.31941 0.32023 0.32100 0.32264 0.32385 0.33498 0.33832 0.33915 0.33940 0.33957 0.33997 0.34043 0.34116 0.34143 0.34175 0.34202 0.34221 0.34225 0.34235 0.34249 0.34262 0.34296 0.34309 0.34342 0.34401 0.34427 0.34452 0.34486 0.34563 0.34588 0.34739 0.34829 0.34860 0.34921 0.35013 0.35271 0.37172 0.39739 0.45042 0.46499 0.48247 0.51136 0.53191 0.55947 0.57171 0.59064 0.78563 0.90026 0.92864 4.67845</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.28661011D-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">0.00217509 0.00000280 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000194 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000126 0.000025 0.009716 0.002176</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">-9.484538e-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">15 18 21 58 21 24 16 24 48 7 10 26 27 11 28 29 9 12 30 31 10 14 32 13 17 19 33 34 15 35 36 37 38 39 40 18 21 41 44 45 46 42 43 20 47 22 23 49 50 51 52 53 54 25 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.9287 1.8995 1.3958 0.9958 1.2487 1.2713 1.4603 1.3884 1.0211 1.5715 1.515 1.1055 1.1088 1.5239 1.1066 1.1098 1.5283 1.5505 1.1123 1.1121 1.3642 1.52 1.0994 1.3674 1.5179 1.5159 1.1103 1.1058 1.4989 1.0999 1.1079 1.1023 1.1086 1.1039 1.101 1.5459 1.5367 1.1107 1.1073 1.1019 1.1079 1.1015 1.1029 1.3657 1.1029 1.5209 1.5187 1.1085 1.1079 1.1048 1.1073 1.1031 1.1083 1.5212 1.1026 1.1047 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">15 21 16 16 24 7 7 7 10 10 26 6 6 6 11 11 28 9 9 9 12 12 30 8 8 10 6 6 9 7 7 13 8 8 8 19 19 33 11 11 15 9 9 9 36 36 37 1 1 1 13 13 39 5 5 5 18 18 21 11 11 11 44 44 45 1 1 1 16 16 42 12 12 20 19 19 22 2 2 3 20 20 20 49 49 50 20 20 20 52 52 53 4 4 5 24 24 24 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">18 58 24 48 48 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 10 14 14 9 32 32 13 17 17 19 33 34 33 34 34 15 35 35 36 37 38 37 38 38 13 39 40 39 40 40 18 21 41 21 41 41 44 45 46 45 46 46 16 42 43 42 43 43 20 47 47 22 23 23 3 16 16 49 50 51 50 51 51 52 53 54 53 54 54 5 25 25 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">98.9075 108.9834 121.1951 118.496 120.0519 112.7491 109.4004 107.2399 111.6526 109.188 106.3131 113.645 108.2618 107.9671 110.0337 109.551 107.159 117.3787 108.1504 108.4322 108.5449 108.6398 105.004 122.5961 113.2014 124.1834 127.7984 114.137 118.037 120.1293 115.329 124.5377 111.7431 108.5234 109.5741 109.401 110.9567 106.4735 127.4007 117.352 115.2435 110.7424 113.2188 109.9514 107.8989 107.2533 107.5454 113.4493 104.6664 103.459 112.3887 113.6351 108.481 113.0979 114.2635 105.1892 109.4715 107.9043 106.4201 110.6699 113.6034 110.4392 107.3929 106.4874 107.9393 110.1038 109.4711 107.4673 109.7416 109.341 110.6869 128.1686 114.5213 117.3053 120.9438 124.9786 114.0668 122.7489 113.1093 124.1388 111.0958 110.0118 111.9332 106.8773 108.023 108.7313 109.4807 113.2627 110.4959 108.609 107.006 107.7735 121.6911 122.4732 115.8127 109.1849 108.4593 113.431 107.609 109.1803 108.8134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">18 18 18 15 15 15 58 58 24 24 24 48 48 48 16 16 48 48 10 10 10 26 26 26 27 27 27 7 7 26 26 27 27 6 6 28 28 29 29 12 12 30 30 31 31 9 9 9 30 30 30 31 31 31 8 8 14 14 8 8 8 10 10 10 7 7 17 17 7 7 7 13 13 13 8 8 33 33 34 34 11 11 11 35 35 35 5 5 5 21 21 21 41 41 41 5 5 18 18 41 41 12 12 47 47 19 19 19 23 23 23 19 19 19 22 22 22 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">15 15 15 18 18 18 21 21 16 16 16 16 16 16 24 24 24 24 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">13 39 40 16 42 43 3 16 18 21 41 18 21 41 4 25 4 25 11 28 29 11 28 29 11 28 29 9 32 9 32 9 32 13 17 13 17 13 17 10 14 10 14 10 14 19 33 34 19 33 34 19 33 34 6 32 6 32 36 37 38 36 37 38 15 35 15 35 44 45 46 44 45 46 20 47 20 47 20 47 1 39 40 1 39 40 1 42 43 1 42 43 1 42 43 2 3 2 3 2 3 22 23 22 23 49 50 51 49 50 51 52 53 54 52 53 54 55 56 57 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">73.1708 -49.6956 -163.2459 158.4336 -80.8412 39.4274 0.5498 179.944 120.246 -113.6152 2.7228 -65.5747 60.5641 176.9021 -0.8634 -179.1622 -174.9531 6.7481 -72.3014 50.2648 165.9615 52.5784 175.1447 -69.1587 167.4814 -69.9523 45.7443 103.5486 -74.4846 -20.0931 161.8737 -137.3603 44.6065 102.8505 -76.4559 -18.7341 161.9596 -136.2974 44.3963 -2.114 179.4139 121.0266 -57.4455 -125.6181 55.9098 -177.487 -56.7709 59.1126 59.5736 -179.7103 -63.8268 -54.0882 66.6279 -177.4886 -177.4958 0.4707 0.8065 178.773 -51.1826 -172.5194 67.1691 130.3735 9.0367 -111.2748 -178.6499 0.5943 0.589 179.8331 54.5039 175.4016 -63.1616 -124.7678 -3.8701 117.5667 -116.4282 62.7514 123.3685 -57.4519 6.1863 -174.6342 105.7602 -135.7394 -12.0635 -73.4976 45.0028 168.6787 62.8072 -57.7554 -179.3383 -65.8483 173.5891 52.0062 178.7279 58.1653 -63.4176 -0.2276 179.1568 127.7814 -52.8342 -115.8506 63.5338 178.3084 -0.4271 -0.8516 -179.5871 122.5946 -119.2621 1.7412 -58.5401 59.6033 -179.3935 120.8172 -0.5492 -121.5745 -57.9951 -179.3614 59.6132 50.5781 -66.4114 172.5778 -131.1378 111.8728</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.7092"
                                 y3="-2.3886"
                                 z3="0.1318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8478"
                                 y3="-3.2831"
                                 z3="0.9521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5368"
                                 y3="-3.6401"
                                 z3="-1.2651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.2225"
                                 y3="-0.0614"
                                 z3="0.6584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.0362"
                                 y3="-0.8157"
                                 z3="0.9277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="4.3533" y3="1.2585" z3="0.3571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.7294"
                                 y3="0.2036"
                                 z3="-0.6914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.5711" y3="2.2485" z3="1.0245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.9814" y3="1.7293" z3="1.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9256"
                                 y3="1.7171"
                                 z3="0.2462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9655"
                                 y3="-1.0971"
                                 z3="-0.5611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.2794"
                                 y3="2.8030"
                                 z3="-0.3754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8348"
                                 y3="-1.3823"
                                 z3="-1.2374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3115"
                                 y3="1.2403"
                                 z3="2.5942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9971"
                                 y3="-2.6196"
                                 z3="-1.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9011"
                                 y3="-1.4914"
                                 z3="-0.3385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.5167"
                                 y3="-2.0799"
                                 z3="0.4389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.4644"
                                 y3="-1.4411"
                                 z3="-0.8643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.1223"
                                 y3="3.3280"
                                 z3="-0.5220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.0536"
                                 y3="2.9423"
                                 z3="-1.4145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.4487"
                                 y3="-2.9082"
                                 z3="-0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.4078"
                                 y3="3.5988"
                                 z3="-1.4370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.8710"
                                 y3="1.8541"
                                 z3="-2.4336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.1910"
                                 y3="-0.1558"
                                 z3="1.3185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.0718"
                                 y3="0.4406"
                                 z3="2.6954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6083"
                                 y3="0.8927"
                                 z3="1.3551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.9908"
                                 y3="2.1372"
                                 z3="0.1942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5676"
                                 y3="0.6196"
                                 z3="-1.6951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8054"
                                 y3="-0.0028"
                                 z3="-0.6312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1296"
                                 y3="1.4327"
                                 z3="1.2379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.3889"
                                 y3="3.0341"
                                 z3="1.7691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.6861"
                                 y3="2.0986"
                                 z3="-0.7428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.9528"
                                 y3="3.6458"
                                 z3="-0.5803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.4983"
                                 y3="2.0407"
                                 z3="-1.1260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.4643"
                                 y3="-0.6368"
                                 z3="-1.9401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.7343"
                                 y3="2.0522"
                                 z3="3.1939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.9972"
                                 y3="0.3889"
                                 z3="2.5967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.4035"
                                 y3="0.8891"
                                 z3="3.0981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.5507"
                                 y3="-2.8583"
                                 z3="-2.0963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.5934"
                                 y3="-3.4973"
                                 z3="-0.8612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.5468"
                                 y3="-0.9590"
                                 z3="-1.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.1165"
                                 y3="-0.4046"
                                 z3="-0.9021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.4605"
                                 y3="-1.8339"
                                 z3="-1.8870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.7446"
                                 y3="-1.5672"
                                 z3="1.3799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.8468"
                                 y3="-2.9010"
                                 z3="0.6989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.4478"
                                 y3="-2.5121"
                                 z3="0.0575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.3762"
                                 y3="4.1300"
                                 z3="0.1700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.2679"
                                 y3="-0.8927"
                                 z3="1.5883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.5920"
                                 y3="4.0536"
                                 z3="-2.4159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.1909"
                                 y3="2.8581"
                                 z3="-1.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.5029"
                                 y3="4.3863"
                                 z3="-0.6820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.6541"
                                 y3="1.0981"
                                 z3="-2.3159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.9136"
                                 y3="1.3366"
                                 z3="-2.3790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.9557"
                                 y3="2.2736"
                                 z3="-3.4419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.2361"
                                 y3="-0.3405"
                                 z3="3.4424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.8228"
                                 y3="1.2257"
                                 z3="2.8199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.0820"
                                 y3="0.8819"
                                 z3="2.8429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.2038"
                                 y3="-4.1971"
                                 z3="0.9619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a58" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.28389999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19,21,23H,6-7,9,11,13-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,14,17,25,12,6,19,8,10,7,13,15,18,20,9,11,24,16,21,5,4,2,3,1/E:(1,2)/CRV:8.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1,24.1/rA:58SOO1O1NCCCC3C3C3CC3CCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6s9;s7;s8;s11;s9;s1s13;s5;s11;s1s16;s12;s19;s2s3s16;s20;s20;s4s5;s24;s6;s6;s7;s7;s8;s8;s10;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s18;s17;s17;s17;s19;s5;s22;s22;s22;s23;s23;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2150626 0.1494462 0.1105665</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-10.03701 -9.99661 -9.96551 -9.93383 -9.92575 -9.90655 -9.89794 -9.89624 -9.89610 -9.89386 -9.89233 -9.89165 -9.89103 -9.88663 -9.88650 -9.88098 -9.88088 -9.88087 -9.87887 -9.87232 -7.68198 -5.70527 -5.70023 -5.69030 -1.03935 -0.96339 -0.95095 -0.86284 -0.77227 -0.75411 -0.74378 -0.72999 -0.71638 -0.69089 -0.67282 -0.66238 -0.64308 -0.62170 -0.61821 -0.61213 -0.60642 -0.58030 -0.55472 -0.54724 -0.54464 -0.53212 -0.49184 -0.47052 -0.46133 -0.46001 -0.44075 -0.43750 -0.42800 -0.42089 -0.41856 -0.41065 -0.40810 -0.40529 -0.39852 -0.39322 -0.39116 -0.39040 -0.38486 -0.38130 -0.37594 -0.36483 -0.36261 -0.35858 -0.35273 -0.35158 -0.34311 -0.33982 -0.33558 -0.33486 -0.32834 -0.32357 -0.32312 -0.31915 -0.31879 -0.31625 -0.31072 -0.30092 -0.29631 -0.29296 -0.28113 -0.27999 -0.27921 -0.27365 -0.25111 -0.21516 -0.21164 -0.20290 -0.19911 -0.19390 -0.18596</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.04669 -0.02673 -0.01151 -0.00078 0.00428 0.01967 0.03160 0.04277 0.05468 0.06016 0.07598 0.08476 0.09332 0.10009 0.10192 0.10536 0.11059 0.11500 0.11962 0.12162 0.12349 0.12737 0.13168 0.13563 0.13648 0.14325 0.14828 0.15298 0.15389 0.15736 0.16241 0.16437 0.16650 0.17113 0.17671 0.18064 0.18218 0.18246 0.18745 0.19077 0.19508 0.19600 0.20120 0.20471 0.20752 0.20843 0.21410 0.21916 0.22373 0.22501 0.23043 0.23612 0.23700 0.23863 0.24102 0.24855 0.25337 0.25689 0.26458 0.26921 0.27337 0.27932 0.28229 0.28646 0.29271 0.29884 0.30041 0.31016 0.31614 0.31986 0.32809 0.33279 0.33655 0.33940 0.34408 0.35177 0.35387 0.35735 0.36280 0.36795 0.37506 0.38027 0.38134 0.38766 0.39269 0.39812 0.40254 0.41151 0.41487 0.42114 0.42362 0.43978 0.44782 0.45075 0.45377 0.46007 0.46480 0.46977 0.48320 0.49339 0.49592 0.50698 0.50932 0.51347 0.51800 0.52547 0.53064 0.53891 0.54622 0.54826 0.55468 0.56318 0.56990 0.57948 0.58862 0.60589 0.61012 0.61886 0.62564 0.63128 0.64234 0.64532 0.65845 0.66691 0.68135 0.68971 0.71227 0.72716 0.74444 0.75702 0.77444 0.78018 0.78971 0.80327 0.81652 0.82622 0.85220 0.85851 0.86898 0.87588 0.88746 0.89385 0.90401 0.92016 0.93007 0.94396 0.94993 0.95450 0.96314 0.96932 0.99257 0.99678 1.01021 1.02277 1.02965 1.03393 1.04761 1.06224 1.07447 1.07619 1.08710 1.09254 1.10211 1.10500 1.11271 1.12238 1.12536 1.13129 1.13579 1.14776 1.15317 1.16779 1.17603 1.18528 1.20149 1.20709 1.23695 1.25289 1.25895 1.28431 1.29762 1.30390 1.31111 1.34137 1.35067 1.36164 1.38255 1.41208 1.42216 1.44773 1.47282 1.50497 1.61296 1.69675 1.73154 5.16206 5.19733 5.31327 7.43105 22.38310 22.40022 22.42731 22.43332 22.46923 22.56705 22.59740 22.61328 22.62260 22.63123 22.63310 22.64450 22.64973 22.65295 22.67690 22.69291 22.70253 22.75668 22.77548 22.78678 31.49835 41.45312 41.54209 41.56738 191.67995</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.256711"
                                 y3="-4.157553"
                                 z3="-1.1925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.907738"
                                 y3="0.246113"
                                 z3="-0.277299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.325166"
                                 y3="-1.05779"
                                 z3="0.815139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.511878"
                                 y3="1.384715"
                                 z3="0.002935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.694399"
                                 y3="0.167273"
                                 z3="-0.973805">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.723786"
                                 y3="2.199865"
                                 z3="0.933723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.157572"
                                 y3="1.680007"
                                 z3="1.032358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.083519"
                                 y3="1.887264"
                                 z3="0.052176">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.091168"
                                 y3="-1.131064"
                                 z3="-0.451574">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.35209"
                                 y3="3.033046"
                                 z3="-0.319947">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.897734"
                                 y3="-1.58057"
                                 z3="-0.944838">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.421646"
                                 y3="0.888967"
                                 z3="2.303168">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.147677"
                                 y3="-2.811025"
                                 z3="-0.532471">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.020455"
                                 y3="-1.843613"
                                 z3="-0.377322">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.895289"
                                 y3="-1.83271"
                                 z3="0.627767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.540961"
                                 y3="-1.73631"
                                 z3="-0.81265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.077393"
                                 y3="3.533868"
                                 z3="-0.257821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.116123"
                                 y3="3.226794"
                                 z3="-1.089553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.418652"
                                 y3="-3.324413"
                                 z3="-0.276535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.504688"
                                 y3="3.799649"
                                 z3="-0.850993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.027548"
                                 y3="2.29536"
                                 z3="-2.285814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.276622"
                                 y3="-0.047115"
                                 z3="0.786583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.482213"
                                 y3="0.706136"
                                 z3="2.092111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.881901"
                                 y3="1.108375"
                                 z3="1.007295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.17225"
                                 y3="2.198491"
                                 z3="-0.359258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.239214"
                                 y3="0.432252"
                                 z3="-1.947066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.781595"
                                 y3="0.028038"
                                 z3="-1.147891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.03442"
                                 y3="1.329234"
                                 z3="0.997022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.506304"
                                 y3="2.805822"
                                 z3="1.840523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.777088"
                                 y3="2.458616"
                                 z3="-0.835737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.043745"
                                 y3="3.899043"
                                 z3="-0.385706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.51993"
                                 y3="2.427878"
                                 z3="-1.230075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.41385"
                                 y3="-0.975976"
                                 z3="-1.725899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.095539"
                                 y3="1.4593"
                                 z3="3.195285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.483529"
                                 y3="0.626082"
                                 z3="2.438664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.842702"
                                 y3="-0.056322"
                                 z3="2.287517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.760471"
                                 y3="-3.377086"
                                 z3="-1.397499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.735712"
                                 y3="-3.495924"
                                 z3="0.097891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.646194"
                                 y3="-1.404356"
                                 z3="-1.183054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.283103"
                                 y3="-0.681541"
                                 z3="-0.997533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.382778"
                                 y3="-2.3411"
                                 z3="-1.721261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.099117"
                                 y3="-1.145872"
                                 z3="1.472064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.395813"
                                 y3="-2.723661"
                                 z3="1.041155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.881592"
                                 y3="-2.146848"
                                 z3="0.232832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.28554"
                                 y3="4.221554"
                                 z3="0.578994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.888804"
                                 y3="-1.324475"
                                 z3="1.69896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.860858"
                                 y3="4.364143"
                                 z3="-1.736001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.229123"
                                 y3="2.97905"
                                 z3="-0.679987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.526659"
                                 y3="4.479443"
                                 z3="0.019574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.739184"
                                 y3="1.457204"
                                 z3="-2.154707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.017795"
                                 y3="1.878954"
                                 z3="-2.4399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.319682"
                                 y3="2.826499"
                                 z3="-3.213662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.561097"
                                 y3="0.760639"
                                 z3="2.312959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.115295"
                                 y3="1.739804"
                                 z3="1.961048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.959276"
                                 y3="0.248924"
                                 z3="2.949551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.233484"
                                 y3="-4.621224"
                                 z3="0.947588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a58" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.28389999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19,21,23H,6-7,9,11,13-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,14,17,25,12,6,19,8,10,7,13,15,18,20,9,11,24,16,21,5,4,2,3,1/E:(1,2)/CRV:8.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1,24.1/rA:58SOO1O1NCCCC3C3C3CC3CCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6s9;s7;s8;s11;s9;s1s13;s5;s11;s1s16;s12;s19;s2s3s16;s20;s20;s4s5;s24;s6;s6;s7;s7;s8;s8;s10;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s18;s17;s17;s17;s19;s5;s22;s22;s22;s23;s23;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2024220 0.1486780 0.1002341</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= 315 315 315 315 315 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24310 NPrTT= 119939 LenC2= 20908 LenP2D= 62030.</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= 324 RedAO= T EigKep= 1.58D-03 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 315 315 315 315 315 MxSgAt= 58 MxSgA2= 58.</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">-1458.17699008086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.17656432235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000425758511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.60408374527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427519422919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.20825466535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.395829079921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.74715629024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.538901624898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87355745463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126401164386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87669789266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003140438031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87694786953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249976870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87705178242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103912885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87705944663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007664210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704309700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016349626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704341195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704386526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704432314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000457887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704436664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704437080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704437073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704437081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.87704437090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</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">-1458.87704437</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">1.453923158213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.474535138609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.033261202420e+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">Keep J ints in memory in canonical form, NReq=1403539605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      338130 IEndB=      338130 NGot=  2818572288 MDV=  1432196584</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1432196584 LenY=  1432091167</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=  52650 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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.66956624e+00 2.10579125e-01 6.24058597e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009281452 -0.023864196 0.037894147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003442638 0.004447272 0.028819914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002414497 -0.023240211 -0.033911635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038661692 -0.001184981 -0.038772544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002042529 0.008973386 0.001094297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001787171 0.004627188 0.004496094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495046 -0.006697942 -0.012824969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009542493 0.001170805 -0.008181577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001821440 -0.002522592 0.008233838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004942601 0.000807574 -0.008886685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005144943 -0.008437104 0.010657642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005999932 0.005485766 0.000577183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002183728 0.005967743 -0.016164063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008449616 -0.004461430 0.003357247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025322300 0.001302463 -0.017105867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001982035 0.005440202 0.004986541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003819383 0.002836120 0.003948313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013853829 0.013831804 -0.017975628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010374253 -0.000826366 0.005414994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006090984 -0.001359393 -0.000922070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008017566 0.012062012 0.001292926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071565 0.001103464 0.001472080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000257755 0.000074422 -0.001191797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035912362 -0.001136116 0.029775338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001311833 0.005968989 0.004692091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000528400 -0.002573613 0.007515508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007008611 0.005760105 -0.001407111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002609178 0.003566885 -0.005410189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007487783 -0.001188533 0.002191094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006652225 -0.005279420 0.003051969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003258768 0.004550245 0.006655423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003586195 0.003100857 -0.007902237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008561501 0.003776267 -0.000165256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001311746 -0.005742648 -0.005686359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002950817 0.005409090 -0.004881936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003959574 0.003993419 0.006778525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006421018 -0.002570985 -0.000265749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006024968 -0.000236758 0.005060494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007599007 -0.000879861 -0.003387681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021744 -0.004215299 0.006179220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003555583 0.002610544 -0.006245655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003291433 0.007381067 -0.000814363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260584 -0.004148179 -0.004531248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004621607 0.003305028 0.006564477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005236429 -0.004435547 -0.000824111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008396483 -0.003410809 -0.000208138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002677569 0.006016512 0.005307842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002627841 -0.000734334 0.003656775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004358990 0.002391870 -0.007659385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007192671 -0.004650795 -0.000617457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615092 0.003991960 0.004248400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007618815 -0.004906416 -0.001378954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008288336 -0.002094895 0.001640995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002437057 0.000932960 -0.008336709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141296 -0.003774018 0.007173035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003833333 0.001678762 0.001140909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006478489 0.002471579 0.004257501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003924912 -0.010463919 -0.002475438</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038772544</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009465496</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90669875932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90690319723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204437908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90690049867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002698555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722429308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323794404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722550821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001215136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722515522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000352996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722593462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000779408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722598068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722598699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722598732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722598740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90722598753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</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">-1458.90722599</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.452329486171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.375957042191e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.985148014550e+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">Keep J ints in memory in canonical form, NReq=1403539605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      338130 IEndB=      338130 NGot=  2818572288 MDV=  1432196584</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1432196584 LenY=  1432091167</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=  52650 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="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>
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                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.452329486171D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28447.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T22:59:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="324">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="324">0.74100 1.22742 0.97675 1.00897 1.06647 0.84978 1.79375 1.80659 1.79733 0.21159 0.20966 0.21137 0.64079 0.80440 0.68344 0.43661 0.77258 0.54407 1.13229 0.85944 0.95294 0.86211 1.22016 1.10973 1.14795 0.45204 0.30602 0.34405 1.13248 0.85920 0.97440 0.84152 1.06528 1.18812 1.14462 0.37762 0.33315 0.30527 1.13245 0.85925 0.97089 0.84097 1.08840 1.11816 1.20014 0.27263 0.39855 0.36582 1.15912 0.83116 0.82272 0.69435 1.01541 1.12453 0.99323 0.16462 0.38508 0.16467 1.17423 0.81414 0.72440 0.65274 0.89213 0.89023 0.90810 0.12963 0.16120 0.15266 1.17425 0.81416 0.72452 0.67434 0.91177 0.86976 0.90481 0.20564 0.09560 0.18522 1.17425 0.81408 0.72668 0.64287 0.88722 0.91325 0.88541 0.10798 0.21092 0.13903 1.17443 0.81401 0.75346 0.37721 0.89152 0.78223 0.89107 -0.06311 0.12747 -0.12581 1.17437 0.81400 0.74623 0.51238 0.88681 0.80591 0.92352 0.00391 0.25143 0.16262 1.17445 0.81402 0.75729 0.36163 0.87462 0.86127 0.82104 -0.01770 -0.10323 -0.02143 1.17421 0.81414 0.72494 0.63240 0.89495 0.91703 0.88419 0.14033 0.14475 0.11907 1.17438 0.81406 0.74635 0.47690 0.87797 0.87144 0.86327 0.08048 0.10336 0.23138 1.17417 0.81426 0.72515 0.72197 0.92983 0.92282 0.89346 0.23991 0.22586 0.18204 1.17422 0.81414 0.71418 0.83251 0.88361 0.92883 0.88694 0.19400 0.19253 0.22363 1.17425 0.81402 0.73240 0.57860 0.91676 0.87328 0.85220 0.06122 0.05049 0.08870 1.17416 0.81426 0.72475 0.72869 0.92756 0.91414 0.90781 0.25527 0.20741 0.20110 1.17421 0.81411 0.71115 0.82252 0.84254 0.94294 0.91190 0.08613 0.25323 0.18738 1.17440 0.81400 0.74723 0.49294 0.88329 0.85546 0.86870 0.09982 0.23432 0.18354 1.17444 0.81405 0.75691 0.35703 0.89132 0.82542 0.84622 -0.04708 -0.02352 0.01716 1.17459 0.81388 0.81166 0.19385 0.75096 0.90354 0.80502 0.16202 0.12609 0.06582 1.17418 0.81428 0.72703 0.71608 0.89446 0.92024 0.92885 0.16813 0.22046 0.23317 1.17416 0.81423 0.72454 0.72907 0.93304 0.90610 0.91044 0.23287 0.17832 0.20183 1.17451 0.81419 0.79763 0.18545 0.83524 0.77619 0.89129 0.06392 0.11671 0.08287 1.17415 0.81426 0.72738 0.71048 0.94307 0.92936 0.88921 0.23004 0.22110 0.16849 0.52109 0.25941 0.51567 0.26601 0.51729 0.26195 0.51722 0.27447 0.51690 0.26851 0.51591 0.26686 0.52587 0.23558 0.51535 0.27468 0.52170 0.28027 0.52153 0.24958 0.51259 0.25557 0.51510 0.25425 0.51550 0.26933 0.51232 0.20896 0.51318 0.20418 0.50859 0.19983 0.51448 0.18707 0.51019 0.20535 0.51386 0.25851 0.51783 0.23831 0.51251 0.25300 0.52243 0.25390 0.49590 0.18289 0.51307 0.27515 0.51097 0.24976 0.51547 0.25715 0.51299 0.26153 0.52009 0.26150 0.51211 0.26351 0.50875 0.24177 0.50811 0.23313 0.51340 0.26294 0.47630 0.13785</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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">0.217418 -0.386718 -0.221659 -0.247270 -0.354891 -0.499474 -0.560069 -0.501694 0.377510 -0.281170 0.478035 -0.446028 -0.239584 -0.829485 -0.844610 -0.141919 -0.855156 -0.746105 -0.353692 0.388057 0.192576 -0.796874 -0.804604 0.261981 -0.807542 0.219496 0.218319 0.220759 0.208308 0.214591 0.217236 0.238554 0.209973 0.198032 0.228888 0.231834 0.230650 0.215174 0.278717 0.282638 0.291583 0.298453 0.284456 0.227624 0.243852 0.234490 0.223666 0.321208 0.211783 0.239273 0.227384 0.225484 0.218406 0.224383 0.249483 0.258762 0.223659 0.385849</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="324">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="324">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="324">0.74105 1.22735 0.97780 1.00859 1.06955 0.87354 1.79129 1.80846 1.79501 0.21242 0.20981 0.21224 0.60217 0.82197 0.64556 0.45588 0.87550 0.56154 1.13238 0.85936 0.95677 0.88101 1.21604 1.09154 1.13552 0.45974 0.30661 0.36711 1.13254 0.85914 0.97800 0.85207 1.06813 1.17869 1.12751 0.38412 0.32269 0.32482 1.13250 0.85922 0.96824 0.87493 1.10133 1.17938 1.10055 0.37355 0.42832 0.28468 1.15916 0.83115 0.82624 0.70033 1.08553 1.05050 0.97803 0.31123 0.25560 0.16861 1.17429 0.81417 0.72223 0.67018 0.88727 0.87171 0.90100 0.15424 0.13659 0.16856 1.17431 0.81417 0.72504 0.68077 0.91572 0.85243 0.88899 0.20699 0.09108 0.17334 1.17430 0.81412 0.72480 0.65309 0.87959 0.89883 0.88328 0.10311 0.17768 0.15789 1.17449 0.81402 0.75573 0.39753 0.88411 0.78551 0.87058 -0.06897 0.07984 -0.08813 1.17440 0.81405 0.74422 0.52536 0.87930 0.82188 0.89632 0.01558 0.24845 0.18890 1.17450 0.81402 0.75930 0.37946 0.87839 0.84527 0.81172 -0.02876 -0.03909 -0.05418 1.17426 0.81417 0.72301 0.64767 0.88547 0.90044 0.88721 0.13862 0.14060 0.13484 1.17441 0.81409 0.74902 0.49072 0.88058 0.86038 0.85564 0.06973 0.09812 0.21731 1.17420 0.81426 0.72210 0.73977 0.92655 0.91429 0.88662 0.24621 0.20795 0.18608 1.17436 0.81415 0.71652 0.83819 0.83094 0.91178 0.89186 0.18530 0.18188 0.21081 1.17429 0.81407 0.72901 0.60041 0.90968 0.84681 0.86369 0.05623 0.04126 0.11940 1.17420 0.81428 0.72217 0.74015 0.91295 0.91698 0.90027 0.23482 0.22094 0.18811 1.17435 0.81415 0.71600 0.79820 0.81940 0.94968 0.86552 0.07345 0.27883 0.15265 1.17443 0.81403 0.74597 0.50557 0.88256 0.83277 0.87182 0.07412 0.24423 0.19553 1.17450 0.81407 0.75786 0.38442 0.89280 0.79696 0.84464 -0.06020 0.04046 -0.03140 1.17470 0.81390 0.81183 0.24370 0.72501 0.90949 0.77936 0.15988 0.11515 0.07910 1.17422 0.81430 0.72434 0.73284 0.88735 0.91858 0.91660 0.17406 0.22386 0.23680 1.17420 0.81427 0.72137 0.74636 0.93001 0.90860 0.88983 0.24324 0.20495 0.18621 1.17460 0.81420 0.79912 0.21986 0.77193 0.80085 0.89107 0.10345 0.08798 0.03442 1.17418 0.81432 0.72580 0.72001 0.94158 0.92534 0.87400 0.23433 0.21694 0.15210 0.51606 0.27972 0.51273 0.27943 0.51429 0.26944 0.51201 0.29336 0.50911 0.27836 0.51089 0.28616 0.51991 0.24316 0.51089 0.28888 0.51534 0.28453 0.51599 0.26276 0.50917 0.27719 0.51375 0.27304 0.50422 0.25177 0.50816 0.22280 0.51144 0.23341 0.49654 0.20283 0.50994 0.20782 0.50623 0.21415 0.50863 0.26460 0.51305 0.26305 0.50736 0.26259 0.51659 0.27225 0.49040 0.18568 0.50804 0.28179 0.50445 0.24397 0.51229 0.27230 0.50392 0.23410 0.51406 0.27723 0.50778 0.27764 0.50394 0.24325 0.50227 0.22932 0.51022 0.27559 0.47132 0.14336</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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">0.110271 -0.406071 -0.227721 -0.302708 -0.366376 -0.500241 -0.522836 -0.466694 0.395287 -0.308465 0.459380 -0.446292 -0.209991 -0.818026 -0.755781 -0.154860 -0.824872 -0.642223 -0.341012 0.385888 0.187866 -0.802943 -0.819035 0.302538 -0.778596 0.204227 0.207836 0.216274 0.194630 0.212528 0.202950 0.236937 0.200233 0.200131 0.221246 0.213645 0.213218 0.244005 0.269042 0.255148 0.300634 0.282238 0.279616 0.226777 0.223905 0.230044 0.211159 0.323917 0.210172 0.251579 0.215418 0.261986 0.208712 0.214575 0.252803 0.268413 0.214195 0.385320</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02452867e+00 -3.02582461e-01 9.79953386e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6041 -0.7691 2.4908</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6847</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.7161 -164.1647 -156.4205</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2690 -10.6262 -5.6176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0510 -4.3976 3.3466 -0.2690 -10.6262 -5.6176</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.7477 1.9552 1.9030 -33.8762 -20.4867 36.3668 -26.1602 25.1215 44.6891 11.0557</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7987.1944 -5544.8834 -1388.9959 207.0139 -189.9710 246.6283 -107.7957 -92.7227 64.9840 -2116.2009 -1558.0334 -1189.8435 -68.4786 -157.8612 26.5954</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">-1458.907226</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.31E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.738E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.7813851,-3.2695279,2.4881428,-0.1999959,-7.9003028,-4.1765791</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H33N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0245287 -0.3025825 0.9799534</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.59081202"
                        y3="-2.43662666"
                        z3="0.54258967">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020045 -0.000015238 -0.000005196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006601 0.000033013 -0.000038875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013945 -0.000020821 -0.000043146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037312 -0.000017415 -0.000008383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010632 -0.000074730 0.000003823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000099078 0.000011781 0.000018551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027650 0.000090744 -0.000019857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022934 -0.000042264 0.000013257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021694 0.000008530 -0.000032683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000062509 -0.000040346 0.000050812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005340 -0.000045301 0.000076129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011054 0.000003784 -0.000031158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000070968 0.000002633 -0.000011920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000061383 -0.000052376 -0.000046073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027558 -0.000028321 0.000053899</array>
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                  <bond atomRefs2="a20 a22" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19,21,23H,6-7,9,11,13-14H2,1-5H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121840</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H33NO3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.59081"
                        y3="-2.43663"
                        z3="0.54259"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.9998"
                        y3="-3.65323"
                        z3="0.94919"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.25671"
                        y3="-4.15755"
                        z3="-1.1925"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.90774"
                        y3="0.24611"
                        z3="-0.2773"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.32517"
                        y3="-1.05779"
                        z3="0.81514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.51188"
                        y3="1.38472"
                        z3="0.00294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.6944"
                        y3="0.16727"
                        z3="-0.97381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72379"
                        y3="2.19986"
                        z3="0.93372"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15757"
                        y3="1.68001"
                        z3="1.03236"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.08352"
                        y3="1.88726"
                        z3="0.05218"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.09117"
                        y3="-1.13106"
                        z3="-0.45157"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.35209"
                        y3="3.03305"
                        z3="-0.31995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.89773"
                        y3="-1.58057"
                        z3="-0.94484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42165"
                        y3="0.88897"
                        z3="2.30317"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.14768"
                        y3="-2.81103"
                        z3="-0.53247"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.02046"
                        y3="-1.84361"
                        z3="-0.37732"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.89529"
                        y3="-1.83271"
                        z3="0.62777"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.54096"
                        y3="-1.73631"
                        z3="-0.81265"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.07739"
                        y3="3.53387"
                        z3="-0.25782"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.11612"
                        y3="3.22679"
                        z3="-1.08955"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.41865"
                        y3="-3.32441"
                        z3="-0.27654"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.50469"
                        y3="3.79965"
                        z3="-0.85099"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.02755"
                        y3="2.29536"
                        z3="-2.28581"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.27662"
                        y3="-0.04712"
                        z3="0.78658"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.48221"
                        y3="0.70614"
                        z3="2.09211"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.8819"
                        y3="1.10838"
                        z3="1.0073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.17225"
                        y3="2.19849"
                        z3="-0.35926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.23921"
                        y3="0.43225"
                        z3="-1.94707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7816"
                        y3="0.02804"
                        z3="-1.14789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.03442"
                        y3="1.32923"
                        z3="0.99702"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.5063"
                        y3="2.80582"
                        z3="1.84052"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.77709"
                        y3="2.45862"
                        z3="-0.83574"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.04374"
                        y3="3.89904"
                        z3="-0.38571"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.51993"
                        y3="2.42788"
                        z3="-1.23008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.41385"
                        y3="-0.97598"
                        z3="-1.7259"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.09554"
                        y3="1.4593"
                        z3="3.19529"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.48353"
                        y3="0.62608"
                        z3="2.43866"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.8427"
                        y3="-0.05632"
                        z3="2.28752"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.76047"
                        y3="-3.37709"
                        z3="-1.3975"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.73571"
                        y3="-3.49592"
                        z3="0.09789"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.64619"
                        y3="-1.40436"
                        z3="-1.18305"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.2831"
                        y3="-0.68154"
                        z3="-0.99753"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.38278"
                        y3="-2.3411"
                        z3="-1.72126"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.09912"
                        y3="-1.14587"
                        z3="1.47206"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.39581"
                        y3="-2.72366"
                        z3="1.04116"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.88159"
                        y3="-2.14685"
                        z3="0.23283"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.28554"
                        y3="4.22155"
                        z3="0.57899"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.8888"
                        y3="-1.32448"
                        z3="1.69896"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.86086"
                        y3="4.36414"
                        z3="-1.7360"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.22912"
                        y3="2.97905"
                        z3="-0.67999"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.52666"
                        y3="4.47944"
                        z3="0.01957"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.73918"
                        y3="1.4572"
                        z3="-2.15471"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.0178"
                        y3="1.87895"
                        z3="-2.4399"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.31968"
                        y3="2.8265"
                        z3="-3.21366"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.5611"
                        y3="0.76064"
                        z3="2.31296"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.1153"
                        y3="1.7398"
                        z3="1.96105"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.95928"
                        y3="0.24892"
                        z3="2.94955"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.23348"
                        y3="-4.62122"
                        z3="0.94759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 20 H 33 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.28389999999973</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/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19,21,23H,6-7,9,11,13-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,14,17,25,12,6,19,8,10,7,13,15,18,20,9,11,24,16,21,5,4,2,3,1/E:(1,2)/CRV:8.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1,24.1/rA:58SOO1O1NCCCC3C3C3CC3CCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6s9;s7;s8;s11;s9;s1s13;s5;s11;s1s16;s12;s19;s2s3s16;s20;s20;s4s5;s24;s6;s6;s7;s7;s8;s8;s10;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s18;s17;s17;s17;s19;s5;s22;s22;s22;s23;s23;s23;s25;s25;s25;s2;/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-11589.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=000121840-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</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">000121840</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="58">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000344 0.000074 0.075399 0.022690</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.285464e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2479.5723424368</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H33NO3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.744155"
                                 y3="2.283475"
                                 z3="0.420599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.736594"
                                 y3="3.77894"
                                 z3="0.851747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.007563"
                                 y3="4.146429"
                                 z3="-1.322376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.957752"
                                 y3="-0.084655"
                                 z3="-0.204142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.258639"
                                 y3="1.137205"
                                 z3="0.804914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.35905"
                                 y3="-1.83727"
                                 z3="-0.04912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.608518"
                                 y3="-0.674001"
                                 z3="-1.075799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.543439"
                                 y3="-2.332256"
                                 z3="0.988464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.01357"
                                 y3="-1.917551"
                                 z3="1.038053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.898995"
                                 y3="-2.229633"
                                 z3="0.048246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.114894"
                                 y3="0.684251"
                                 z3="-0.592293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.082634"
                                 y3="-3.1814"
                                 z3="-0.224239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.946912"
                                 y3="1.202926"
                                 z3="-1.078548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.364357"
                                 y3="-1.101732"
                                 z3="2.271676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.299373"
                                 y3="2.500407"
                                 z3="-0.69922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.924148"
                                 y3="1.853219"
                                 z3="-0.422999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.993127"
                                 y3="1.363564"
                                 z3="0.442663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.466973"
                                 y3="1.619684"
                                 z3="-0.883464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.378119"
                                 y3="-3.571479"
                                 z3="-0.114045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.410127"
                                 y3="-3.218869"
                                 z3="-0.936029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.209537"
                                 y3="3.362328"
                                 z3="-0.371728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.83136"
                                 y3="-3.677226"
                                 z3="-0.647598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.280465"
                                 y3="-2.341761"
                                 z3="-2.169043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.282508"
                                 y3="0.199999"
                                 z3="0.834681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.513181"
                                 y3="-0.486751"
                                 z3="2.172299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.771371"
                                 y3="-1.552171"
                                 z3="0.936136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.949079"
                                 y3="-2.710964"
                                 z3="-0.392676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.11284"
                                 y3="-0.940266"
                                 z3="-2.028716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.698752"
                                 y3="-0.622865"
                                 z3="-1.276952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.078148"
                                 y3="-1.410853"
                                 z3="1.03179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.30265"
                                 y3="-2.88616"
                                 z3="1.922263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.530965"
                                 y3="-2.809134"
                                 z3="-0.810512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.706788"
                                 y3="-4.098447"
                                 z3="-0.270248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.273795"
                                 y3="-2.624701"
                                 z3="-1.160335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.401954"
                                 y3="0.607516"
                                 z3="-1.825703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.017561"
                                 y3="-1.612575"
                                 z3="3.191605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.445572"
                                 y3="-0.913979"
                                 z3="2.375523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.856564"
                                 y3="-0.117107"
                                 z3="2.231014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.935295"
                                 y3="3.061238"
                                 z3="-1.577595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.950646"
                                 y3="3.162467"
                                 z3="-0.107825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.598897"
                                 y3="1.43224"
                                 z3="-1.198364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.291981"
                                 y3="0.54247"
                                 z3="-1.032452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.285433"
                                 y3="2.176784"
                                 z3="-1.817836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.164986"
                                 y3="0.695292"
                                 z3="1.308693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.570382"
                                 y3="2.304058"
                                 z3="0.831142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.990622"
                                 y3="1.588313"
                                 z3="0.016117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.617237"
                                 y3="-4.210126"
                                 z3="0.752817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.783651"
                                 y3="1.40325"
                                 z3="1.668788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.248407"
                                 y3="-4.246072"
                                 z3="-1.502721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.489137"
                                 y3="-2.799059"
                                 z3="-0.494024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.883504"
                                 y3="-4.320649"
                                 z3="0.248938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.925099"
                                 y3="-1.448537"
                                 z3="-2.056268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.246524"
                                 y3="-2.007896"
                                 z3="-2.359407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.632186"
                                 y3="-2.883741"
                                 z3="-3.069545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.587802"
                                 y3="-0.452332"
                                 z3="2.416718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.226665"
                                 y3="-1.549076"
                                 z3="2.074072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.938416"
                                 y3="-0.038284"
                                 z3="3.000691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.898164"
                                 y3="4.760946"
                                 z3="0.817309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a58" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.28389999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19,21,23H,6-7,9,11,13-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,14,17,25,12,6,19,8,10,7,13,15,18,20,9,11,24,16,21,5,4,2,3,1/E:(1,2)/CRV:8.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1,24.1/rA:58SOO1O1NCCCC3C3C3CC3CCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6s9;s7;s8;s11;s9;s1s13;s5;s11;s1s16;s12;s19;s2s3s16;s20;s20;s4s5;s24;s6;s6;s7;s7;s8;s8;s10;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s18;s17;s17;s17;s19;s5;s22;s22;s22;s23;s23;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2024221 0.1486780 0.1002341</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= 24310 NPrTT= 119939 LenC2= 20908 LenP2D= 62030.</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= 324 RedAO= T EigKep= 1.58D-03 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 315 315 315 315 315 MxSgAt= 58 MxSgA2= 58.</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">-1458.22903729182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.11732525174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111712040081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.59367539936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.476350147623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.27270303059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.320972368777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.85502429401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.582321263426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90234675443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047322460414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90568641414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003339659711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90668168279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000995268650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90678261051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100927727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90680780652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025196006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717006444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362257917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90716946481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000599631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717116894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001704133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717161942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717178326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717179663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717179774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717179784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.90717179782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1458.90717180</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">1.452329858814e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.375957631798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.985148258749e+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=1403541445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      339970 IEndB=      339970 NGot=  2818572288 MDV=  1432194744</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1432194744 LenY=  1432089327</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=  52650 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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 2818571380 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=1403218317.</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= 52650 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 4.41D+02 6.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.37D+02 3.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 2.07D-01 5.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 9.83D-05 6.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.78D-09 9.61D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 6.08D-13 8.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.44D-16 1.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 784 with 177 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 255.62 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">313.159 -3.806 236.390 -1.242 -3.108 217.301</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.823 8.845 368.473 -12.969 -2.153 431.507</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">PT7742.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T23:10:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-88.07930 -18.82261 -18.77578 -18.73683 -14.03577 -10.04833 -10.00844 -9.97268 -9.93848 -9.93316 -9.91434 -9.90435 -9.89934 -9.89900 -9.89883 -9.89653 -9.89536 -9.89482 -9.88922 -9.88628 -9.88213 -9.87939 -9.87856 -9.87229 -9.87055 -7.67995 -5.70331 -5.69900 -5.68876 -1.02853 -0.95116 -0.94781 -0.85804 -0.75495 -0.74236 -0.73404 -0.71795 -0.70512 -0.68077 -0.66743 -0.65735 -0.63995 -0.61577 -0.60709 -0.60374 -0.59654 -0.57397 -0.54992 -0.54792 -0.53717 -0.52612 -0.49516 -0.46965 -0.45244 -0.44963 -0.43953 -0.43082 -0.42479 -0.42257 -0.41095 -0.40865 -0.40559 -0.39974 -0.39462 -0.38776 -0.38313 -0.38067 -0.37486 -0.37292 -0.36719 -0.36168 -0.36095 -0.35761 -0.34605 -0.34492 -0.34341 -0.34205 -0.33369 -0.33051 -0.32285 -0.31959 -0.31901 -0.31638 -0.31160 -0.30896 -0.30236 -0.29909 -0.29160 -0.28817 -0.28459 -0.28073 -0.27437 -0.26825 -0.25383 -0.22042 -0.21150 -0.20915 -0.19491 -0.19150 -0.18729</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.06173 -0.04061 -0.02817 -0.00136 0.00514 0.00595 0.01868 0.03242 0.05985 0.06648 0.06997 0.08567 0.09184 0.09785 0.10326 0.10829 0.10975 0.11070 0.11358 0.11887 0.12526 0.12719 0.12979 0.13298 0.13573 0.13754 0.14126 0.14348 0.14871 0.15234 0.15502 0.15848 0.16158 0.16589 0.17094 0.17468 0.17695 0.17928 0.18551 0.18849 0.19031 0.19138 0.19601 0.20041 0.20294 0.20364 0.20638 0.21393 0.21695 0.21881 0.22365 0.22711 0.23168 0.23629 0.23942 0.25049 0.25236 0.25713 0.26214 0.26704 0.27234 0.27627 0.27973 0.28454 0.28805 0.29634 0.30044 0.30388 0.31245 0.32082 0.32316 0.32818 0.33307 0.33880 0.34730 0.34877 0.35164 0.36356 0.36618 0.37080 0.37179 0.37770 0.38171 0.38770 0.39096 0.39268 0.40053 0.40600 0.40838 0.41739 0.42037 0.42733 0.43550 0.44158 0.44686 0.45006 0.45399 0.46587 0.46976 0.47504 0.48457 0.48784 0.49289 0.50207 0.50570 0.51272 0.51836 0.52114 0.53007 0.53828 0.54830 0.55527 0.56758 0.57288 0.58423 0.59520 0.59976 0.60204 0.62538 0.63003 0.63923 0.64390 0.64680 0.66101 0.67998 0.68717 0.71902 0.72583 0.73429 0.73818 0.76087 0.76827 0.78112 0.80839 0.81727 0.83433 0.83996 0.84137 0.85231 0.86285 0.87400 0.89649 0.90764 0.91715 0.92135 0.93328 0.93938 0.95171 0.95540 0.96268 0.97208 0.99290 0.99950 1.01380 1.02625 1.03039 1.04309 1.05185 1.05938 1.06880 1.07096 1.08342 1.08703 1.09649 1.10801 1.11826 1.12193 1.13000 1.14046 1.14698 1.15752 1.17044 1.18391 1.18919 1.19889 1.21418 1.22113 1.23424 1.24182 1.24622 1.26404 1.28522 1.30113 1.30773 1.33184 1.34750 1.35918 1.40604 1.41788 1.43249 1.45999 1.49887 1.60116 1.67561 1.73130 5.15992 5.20469 5.30281 7.41267 22.37142 22.38856 22.40720 22.42507 22.47011 22.55031 22.58462 22.60469 22.61308 22.62372 22.62619 22.62757 22.64521 22.65669 22.67596 22.68179 22.69761 22.74909 22.76180 22.76686 31.47945 41.44095 41.52287 41.56385 191.64965</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">0.110341 -0.406087 -0.227725 -0.302589 -0.366203 -0.500054 -0.523019 -0.466449 0.394904 -0.308238 0.459516 -0.446310 -0.210049 -0.817960 -0.755750 -0.155070 -0.824894 -0.641988 -0.341038 0.385928 0.187921 -0.802902 -0.819001 0.302271 -0.778600 0.204183 0.207811 0.216312 0.194638 0.212475 0.202947 0.236880 0.200230 0.200098 0.221189 0.213635 0.213205 0.243998 0.269015 0.255141 0.300700 0.282176 0.279593 0.226766 0.223896 0.230032 0.211144 0.323886 0.210156 0.251574 0.215409 0.261981 0.208691 0.214557 0.252801 0.268416 0.214197 0.385314</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.110341 -0.020773 -0.227725 -0.302589 -0.042317 -0.088060 -0.112068 -0.051028 0.394904 -0.071358 0.459516 -0.045981 0.011140 -0.147123 -0.231594 0.145630 -0.144200 -0.080220 -0.129893 0.385928 0.187921 -0.125764 -0.133772 0.302271 -0.043187</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.06626807e+00 2.61696912e-01 9.46863168e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13158505e+02 -3.80598070e+00 2.36390408e+02 -1.24191810e+00 -3.10765895e+00 2.17300627e+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">-14.0222 -6.3553 -0.0009 0.0009 0.0010 5.7830 10.8846 13.0619 24.7274</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">-9.2456 10.1086 24.3538 25.9877 39.0475 46.5680 49.0585 51.7499 59.2893 65.3128 71.3049 80.2338 84.4726 88.4221 92.9500 96.6898 109.2711 123.6381 135.4255 159.3574 161.7023 170.8272 188.4370 196.5074 215.6174 233.2845 236.0199 286.4276 306.7742 311.9645 326.7132 330.3020 340.8054 358.9976 378.1604 398.2682 403.1981 416.2031 452.7336 460.8597 477.9635 494.4566 507.3282 519.5001 521.4834 551.8810 570.5095 578.2662 594.3476 602.3851 615.6366 628.9083 656.1834 712.9442 728.7690 745.3653 779.1142 789.1699 800.1131 841.8140 852.7244 860.2625 890.4873 902.1583 914.7835 935.0992 949.1903 952.3072 961.8306 982.5579 983.7467 985.3474 1000.0897 1004.3241 1008.9847 1023.4297 1038.4276 1046.1137 1051.3178 1063.2310 1071.0107 1079.2545 1089.9120 1116.1268 1123.5088 1127.5858 1146.5320 1152.6829 1158.5221 1196.8483 1197.8081 1213.5858 1219.4694 1230.2138 1230.6377 1239.2386 1257.5105 1260.3455 1275.8389 1297.2679 1299.6649 1310.5437 1321.6207 1323.4291 1328.9136 1355.6045 1370.7958 1376.7388 1385.9126 1387.4736 1393.9311 1395.3995 1396.0323 1432.5010 1444.9533 1449.3474 1452.7727 1455.0973 1458.0992 1463.2379 1463.9686 1466.5195 1468.9034 1472.0763 1473.5348 1476.7385 1479.5485 1482.1070 1483.2665 1487.4279 1609.3879 1659.0875 1675.3458 1692.2408 1693.0094 2935.2382 2956.3259 2959.5208 2961.8801 2963.6381 2964.7904 2969.4099 2974.8819 2979.5687 2982.2005 2996.3410 3023.6603 3030.7620 3030.8678 3031.2753 3033.6523 3034.3329 3037.1841 3037.9910 3047.2391 3059.7099 3072.6681 3081.8260 3087.2165 3087.7095 3092.9006 3093.4195 3096.2498 3108.5141 3109.9147 3111.9075 3515.8675 3561.1219</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">4.8178 5.3606 4.1679 5.5456 5.3946 3.4215 3.6526 4.3777 3.4022 2.9071 2.9927 2.2419 1.9578 1.4691 2.3856 2.6784 2.8155 4.2749 3.1964 1.2744 1.2294 1.9305 2.8777 5.6094 1.1994 3.0649 3.0831 2.6990 2.4658 2.2874 3.2336 2.4318 4.0267 4.1862 2.6115 2.3663 2.5253 2.5227 3.2844 2.4735 2.3092 2.5095 3.7738 2.6063 2.5915 2.1865 1.6546 2.8533 3.1149 3.0029 4.4113 2.6670 2.2972 4.2192 2.0717 1.6331 2.4037 2.0595 2.9128 1.5121 1.3954 1.6472 1.7854 1.9198 2.0990 1.9558 4.3007 1.4200 1.8218 1.9354 1.7912 1.7957 1.2759 1.9619 2.0470 1.4989 1.5565 1.6480 2.6086 1.7119 1.8462 2.1008 1.6604 2.4234 1.9263 2.2266 1.6726 1.4178 1.3032 1.3296 1.4926 1.4925 1.3191 1.9021 1.3696 1.5660 1.7385 1.5322 1.1106 1.3106 1.3026 1.6883 2.0083 1.3847 1.4890 1.4431 1.3284 1.4507 1.3205 1.2369 1.2931 1.2271 1.3215 1.0889 1.1122 1.0634 1.0712 1.0551 1.0730 1.0937 1.1060 1.1056 1.0592 1.0846 1.0581 1.0719 1.0723 1.4287 1.2564 1.0830 5.7361 9.3244 6.5392 6.4384 6.4153 1.0590 1.0363 1.0404 1.0506 1.0545 1.0603 1.0404 1.0904 1.0802 1.0625 1.0361 1.0605 1.0649 1.0963 1.0926 1.0967 1.0953 1.0961 1.0963 1.0970 1.0918 1.0980 1.0972 1.0945 1.0918 1.0989 1.0960 1.0896 1.0998 1.1050 1.1044 1.0640 1.0781</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0002 0.0003 0.0015 0.0022 0.0048 0.0044 0.0052 0.0069 0.0070 0.0073 0.0090 0.0085 0.0082 0.0068 0.0121 0.0148 0.0198 0.0385 0.0345 0.0191 0.0189 0.0332 0.0602 0.1276 0.0329 0.0983 0.1012 0.1305 0.1367 0.1312 0.2034 0.1563 0.2756 0.3179 0.2200 0.2211 0.2419 0.2575 0.3966 0.3095 0.3108 0.3615 0.5723 0.4144 0.4152 0.3924 0.3173 0.5622 0.6483 0.6420 0.9851 0.6215 0.5828 1.2636 0.6483 0.5346 0.8597 0.7557 1.0987 0.6313 0.5978 0.7182 0.8341 0.9206 1.0349 1.0076 2.2829 0.7587 0.9930 1.1009 1.0213 1.0272 0.7519 1.1659 1.2278 0.9250 0.9889 1.0626 1.6987 1.1402 1.2477 1.4417 1.1621 1.7787 1.4326 1.6680 1.2954 1.1099 1.0305 1.1221 1.2617 1.2951 1.1558 1.6961 1.2221 1.4170 1.6197 1.4340 1.0651 1.2995 1.2964 1.7085 2.0667 1.4289 1.5493 1.5625 1.4707 1.6201 1.4944 1.4029 1.4804 1.4077 1.5174 1.3165 1.3682 1.3162 1.3321 1.3162 1.3440 1.3797 1.3966 1.4010 1.3466 1.3848 1.3537 1.3772 1.3830 1.8491 1.6286 1.4118 8.7537 15.1221 10.8139 10.8631 10.8340 5.3754 5.3362 5.3691 5.4305 5.4571 5.4910 5.4051 5.6857 5.6504 5.5674 5.4804 5.7125 5.7629 5.9336 5.9150 5.9468 5.9418 5.9571 5.9617 6.0018 6.0221 6.1079 6.1396 6.1462 6.1327 6.1938 6.1794 6.1546 6.2615 6.2967 6.3011 7.7490 8.0554</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">3.9485 0.1629 0.7428 0.7337 0.4111 1.0523 1.1468 1.6985 2.7313 1.4628 2.6646 0.2558 0.8680 0.8288 8.0926 7.4912 3.5770 1.0542 1.0887 0.5451 1.2413 0.2938 2.4938 6.0451 2.9934 0.8874 3.3557 0.0388 1.0853 1.6221 7.1740 0.9330 1.9763 4.0407 3.5609 0.5324 10.3695 2.7802 3.3537 8.2808 6.4221 11.7183 25.9927 6.1720 3.4593 8.9105 189.5973 6.2499 36.6439 3.3117 8.5163 105.2312 44.2884 19.8026 1.5955 1.0964 1.2995 7.8326 8.3364 21.1885 15.2806 24.2059 6.7375 10.1850 18.4095 9.9371 28.0305 2.7747 3.1319 3.9468 15.7591 3.3307 3.5911 18.2708 36.8087 5.4636 1.4277 16.8554 6.1996 4.8923 140.1415 25.1029 7.4563 1.0226 15.1816 18.2098 2.2642 0.8671 9.9938 9.7881 25.3923 5.3932 22.2580 0.2633 2.8371 7.3741 47.9703 8.5928 0.6575 0.8671 6.5874 63.7117 29.3476 0.9733 0.0242 3.2086 0.6585 0.5647 5.1682 87.0034 8.1185 34.3459 29.6300 12.6260 11.6210 27.7005 5.2733 3.7982 6.3551 5.2521 47.9711 27.0873 13.7031 7.2772 16.4805 24.0415 13.1420 130.3796 91.5871 6.9663 159.1343 213.2671 17.0463 5.2517 5.1865 22.3601 41.9144 31.4026 25.7930 44.5363 30.8960 29.7826 27.8893 34.8052 101.9257 8.0245 25.9566 13.6787 12.1819 15.0250 11.4670 22.4609 24.6884 31.4390 38.6623 28.5434 50.1269 42.8286 29.4601 5.0965 10.6318 27.4040 34.0043 11.6996 5.3971 24.2782 33.9148 24.5020</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="58">16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="58">16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">367.21812</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99861 -0.05278 -8.7E-4 0.05279 0.9986 0.00382 6.7E-4 -0.00386 0.99999</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.20242 0.14868 0.10023</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1287830.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="167">14.54 35.04 37.39 56.18 67.00 70.58 74.46 85.30 93.97 102.59 115.44 121.54 127.22 133.73 139.11 157.22 177.89 194.85 229.28 232.65 245.78 271.12 282.73 310.23 335.64 339.58 412.10 441.38 448.85 470.07 475.23 490.34 516.52 544.09 573.02 580.11 598.82 651.38 663.07 687.68 711.41 729.93 747.44 750.30 794.03 820.83 832.00 855.13 866.70 885.76 904.86 944.10 1025.77 1048.53 1072.41 1120.97 1135.44 1151.18 1211.18 1226.88 1237.72 1281.21 1298.00 1316.17 1345.40 1365.67 1370.16 1383.86 1413.68 1415.39 1417.69 1438.90 1445.00 1451.70 1472.49 1494.06 1505.12 1512.61 1529.75 1540.94 1552.80 1568.14 1605.86 1616.48 1622.34 1649.60 1658.45 1666.85 1722.00 1723.38 1746.08 1754.54 1770.00 1770.61 1782.99 1809.27 1813.35 1835.65 1866.48 1869.93 1885.58 1901.51 1904.12 1912.01 1950.41 1972.27 1980.82 1994.02 1996.26 2005.55 2007.67 2008.58 2061.05 2078.96 2085.28 2090.21 2093.56 2097.88 2105.27 2106.32 2109.99 2113.42 2117.99 2120.09 2124.69 2128.74 2132.42 2134.09 2140.07 2315.55 2387.05 2410.45 2434.75 2435.86 4223.15 4253.49 4258.08 4261.48 4264.01 4265.67 4272.31 4280.19 4286.93 4290.72 4311.06 4350.37 4360.59 4360.74 4361.32 4364.74 4365.72 4369.82 4370.99 4384.29 4402.23 4420.88 4434.05 4441.81 4442.52 4449.99 4450.74 4454.81 4472.45 4474.47 4477.34 5058.54 5123.65</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.490509</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.521196</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.522140</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.424945</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1458.416663</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1458.385976</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1458.385032</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1458.482227</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">111.398</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">204.565</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.595</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">125.049</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.990</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.243</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.114</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.307</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.958</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.855</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.749</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.290</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.520</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
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                  <atom elementType="H"
                        id="a31"
                        x3="0.506304"
                        y3="2.805822"
                        z3="1.840523"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.777088"
                        y3="2.458616"
                        z3="-0.835737"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.043745"
                        y3="3.899043"
                        z3="-0.385706"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.51993"
                        y3="2.427878"
                        z3="-1.230075"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.41385"
                        y3="-0.975976"
                        z3="-1.725899"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.095539"
                        y3="1.4593"
                        z3="3.195285"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.483529"
                        y3="0.626082"
                        z3="2.438664"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.842702"
                        y3="-0.056322"
                        z3="2.287517"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.760471"
                        y3="-3.377086"
                        z3="-1.397499"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.735712"
                        y3="-3.495924"
                        z3="0.097891"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.646194"
                        y3="-1.404356"
                        z3="-1.183054"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.283103"
                        y3="-0.681541"
                        z3="-0.997533"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.382778"
                        y3="-2.3411"
                        z3="-1.721261"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.099117"
                        y3="-1.145872"
                        z3="1.472064"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.395813"
                        y3="-2.723661"
                        z3="1.041155"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.881592"
                        y3="-2.146848"
                        z3="0.232832"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.28554"
                        y3="4.221554"
                        z3="0.578994"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.888804"
                        y3="-1.324475"
                        z3="1.69896"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.860858"
                        y3="4.364143"
                        z3="-1.736001"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.229123"
                        y3="2.97905"
                        z3="-0.679987"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.526659"
                        y3="4.479443"
                        z3="0.019574"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.739184"
                        y3="1.457204"
                        z3="-2.154707"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.017795"
                        y3="1.878954"
                        z3="-2.4399"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.319682"
                        y3="2.826499"
                        z3="-3.213662"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.561097"
                        y3="0.760639"
                        z3="2.312959"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.115295"
                        y3="1.739804"
                        z3="1.961048"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.959276"
                        y3="0.248924"
                        z3="2.949551"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.233484"
                        y3="-4.621224"
                        z3="0.947588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.28389999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19,21,23H,6-7,9,11,13-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,14,17,25,12,6,19,8,10,7,13,15,18,20,9,11,24,16,21,5,4,2,3,1/E:(1,2)/CRV:8.3,10.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1,24.1/rA:58SOO1O1NCCCC3C3C3CC3CCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s6s9;s7;s8;s11;s9;s1s13;s5;s11;s1s16;s12;s19;s2s3s16;s20;s20;s4s5;s24;s6;s6;s7;s7;s8;s8;s10;s12;s12;s13;s14;s14;s14;s15;s15;s16;s18;s18;s17;s17;s17;s19;s5;s22;s22;s22;s23;s23;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
