<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260372</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.42377"
                        y3="1.8849"
                        z3="-0.16814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.41338"
                        y3="3.1434"
                        z3="0.55055"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.98266"
                        y3="1.7940"
                        z3="-1.49639"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.32305"
                        y3="0.85965"
                        z3="0.89406"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.14933"
                        y3="-0.52276"
                        z3="-0.13152"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.73815"
                        y3="0.07668"
                        z3="-0.11815"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.08601"
                        y3="-2.04294"
                        z3="-0.37171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.91816"
                        y3="0.1619"
                        z3="-1.2777"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.88009"
                        y3="-0.27901"
                        z3="1.20137"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.75741"
                        y3="-0.40883"
                        z3="-1.00179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.40708"
                        y3="1.14652"
                        z3="0.73031"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.15153"
                        y3="1.19558"
                        z3="-0.15674"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.47712"
                        y3="0.1437"
                        z3="-1.01991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.12567"
                        y3="1.69832"
                        z3="0.71258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.83863"
                        y3="-0.42546"
                        z3="0.58881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.91485"
                        y3="-0.89621"
                        z3="-0.73657"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.26754"
                        y3="-1.24732"
                        z3="1.65625"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.39009"
                        y3="-2.18542"
                        z3="-0.97805"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.74196"
                        y3="-2.5300"
                        z3="1.38773"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.79814"
                        y3="-3.01014"
                        z3="0.07484"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.08403"
                        y3="-2.49264"
                        z3="-0.32245"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.67444"
                        y3="-2.28911"
                        z3="-1.3567"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.46503"
                        y3="-2.54103"
                        z3="0.38131"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.43576"
                        y3="-0.00643"
                        z3="-2.24687"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.94221"
                        y3="-0.21961"
                        z3="-1.35139"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.98189"
                        y3="1.24565"
                        z3="-1.12885"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.87008"
                        y3="-0.74946"
                        z3="1.19895"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.32341"
                        y3="-0.6981"
                        z3="2.04694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.0366"
                        y3="0.78745"
                        z3="1.39715"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.99518"
                        y3="-1.22517"
                        z3="-1.68457"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.15227"
                        y3="1.56087"
                        z3="1.40951"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.27009"
                        y3="-0.24685"
                        z3="-1.71942"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.88675"
                        y3="2.53684"
                        z3="1.37759"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.57364"
                        y3="1.2246"
                        z3="1.82276"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.65847"
                        y3="-0.25113"
                        z3="-1.58181"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.22708"
                        y3="-0.88696"
                        z3="2.67981"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.45098"
                        y3="-2.54773"
                        z3="-2.00468"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.07123"
                        y3="-3.16403"
                        z3="2.21089"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.16532"
                        y3="-4.01234"
                        z3="-0.12546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C16H19NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</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/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/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-6527.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=000260372.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260372</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 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 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="39">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 4 12 15 34 6 7 8 9 10 11 21 22 23 24 25 26 27 28 29 13 30 14 31 13 14 32 33 16 17 18 35 19 36 20 37 20 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4493 1.4439 1.7286 1.7195 1.4179 1.0288 1.5333 1.5403 1.5406 1.5395 1.4066 1.405 1.0958 1.0955 1.0958 1.0956 1.0953 1.0958 1.0961 1.0957 1.0955 1.3946 1.0905 1.3953 1.0901 1.3991 1.3991 1.0955 1.0966 1.4086 1.4138 1.3951 1.0937 1.3937 1.0859 1.3983 1.0904 1.3991 1.09 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 2 3 3 4 1 1 15 6 6 6 7 7 8 5 5 10 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 13 6 6 14 1 1 13 10 10 12 11 11 12 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 12 4 12 12 15 34 34 7 8 9 8 9 9 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 13 14 14 12 32 32 12 33 33 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">120.9046 102.3589 109.7704 109.0597 109.6006 103.5772 126.4721 118.1 115.2935 110.4485 106.9804 111.5569 110.0653 108.1059 109.687 120.0864 121.3212 118.5492 111.1354 112.1725 111.3921 106.88 107.38 107.6272 111.7222 111.2132 111.5607 107.3759 107.3212 107.4123 111.0309 111.4962 112.1278 107.2425 106.8087 107.8791 120.766 119.982 119.2519 120.6549 120.3048 119.0395 120.6961 119.8634 119.4366 120.2323 119.5527 120.2137 120.3473 119.6571 119.9929 121.6779 118.3355 119.9822 119.3504 121.1552 119.4142 119.525 120.4947 119.9802 120.9387 119.2784 119.7805 120.6846 119.5177 119.7977 119.503 120.2706 120.2236</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">2 2 3 3 12 12 2 2 3 3 4 4 1 1 34 34 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 30 30 6 6 31 31 1 1 14 14 1 1 13 13 4 4 17 17 4 4 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">4 4 4 4 4 4 12 12 12 12 12 12 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">15 34 15 34 15 34 13 14 13 14 13 14 16 17 16 17 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 12 32 12 32 12 33 12 33 10 32 10 32 11 33 11 33 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-168.2847 7.2855 -39.0873 136.4829 77.564 -106.8658 165.7897 -13.4933 30.7702 -148.5127 -85.4999 95.2171 14.01 -165.2287 -161.6682 19.0932 37.5913 -144.834 -82.1913 95.3834 157.8509 -24.5744 176.5285 -63.8866 56.8336 -65.5658 54.0191 174.7392 54.2202 173.8051 -65.4748 59.903 179.8677 -60.2307 -60.1255 59.8392 179.7408 -178.9471 -58.9824 60.9192 -177.4523 -57.9318 63.1553 -55.8258 63.6947 -175.2183 64.1979 -176.2816 -55.1945 178.7327 -1.1404 1.0913 -178.7818 -178.7522 0.9269 -1.1412 178.5379 -0.1467 -179.73 179.7274 0.144 0.2489 179.6432 -179.4342 -0.0399 179.9502 -0.4692 -0.7638 178.8168 -179.9943 0.6135 0.7137 -178.6786 -177.9245 5.3498 1.3019 -175.4239 178.1299 -1.7136 -1.122 179.0345 -0.4034 -179.8454 176.38 -3.062 0.0355 -179.9114 179.8798 -0.0671 -0.6754 179.9333 178.7638 -0.6275 0.86 -179.7484 -179.1932 0.1984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11502 LenP2D= 36152.</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= 246 RedAO= T EigKep= 5.73D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 27 out of a maximum of 216</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="111">0.00222 0.00236 0.00257 0.00327 0.00438 0.00571 0.00797 0.01648 0.01832 0.01854 0.01962 0.01969 0.02056 0.02081 0.02102 0.02104 0.02107 0.02125 0.02130 0.02137 0.02142 0.02162 0.02200 0.02224 0.02320 0.02349 0.04947 0.05249 0.05339 0.05378 0.05539 0.05543 0.05616 0.05747 0.05874 0.08505 0.10378 0.10854 0.12351 0.14074 0.14505 0.15286 0.15745 0.15819 0.15904 0.15939 0.15984 0.15991 0.15998 0.16000 0.16001 0.16003 0.16016 0.16021 0.16067 0.16098 0.16109 0.16111 0.16154 0.16813 0.17975 0.18875 0.21495 0.21987 0.22027 0.22053 0.23422 0.23830 0.24602 0.25386 0.25988 0.27394 0.27887 0.28487 0.28798 0.30575 0.32238 0.34066 0.34127 0.34150 0.34156 0.34168 0.34194 0.34207 0.34227 0.34298 0.34330 0.34418 0.34715 0.34791 0.34863 0.35032 0.35250 0.35315 0.36115 0.40840 0.41720 0.41937 0.42194 0.43813 0.44647 0.44898 0.45046 0.45330 0.45725 0.45945 0.46460 0.47099 0.50404 0.56679 0.96445</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.29139661D-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">0.00156601 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000050 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">3.07077 3.06569 3.67527 3.57216 2.68633 1.95804 2.92298 2.94679 2.94664 2.92907 2.69111 2.68404 2.08977 2.08723 2.08872 2.08723 2.08959 2.08842 2.08806 2.08969 2.08945 2.66310 2.06943 2.67129 2.06546 2.65594 2.65032 2.06788 2.06966 2.69157 2.69189 2.66290 2.06716 2.66580 2.07428 2.67773 2.07039 2.67381 2.07051 2.06984 2.15398 1.80142 1.88679 1.84385 1.87581 1.88751 2.03884 1.80588 2.00724 1.90438 1.90610 1.96390 1.90818 1.89015 1.89051 2.08515 2.13892 2.05909 1.91864 1.95254 1.93672 1.88142 1.88940 1.88303 1.95292 1.91830 1.93693 1.88127 1.88267 1.88965 1.90955 1.95275 1.95278 1.87598 1.87562 1.89400 2.12563 2.09208 2.06547 2.12054 2.09647 2.06617 2.07182 2.06252 2.14884 2.05398 2.12374 2.10523 2.05820 2.12243 2.10203 2.07427 2.11991 2.08812 2.08873 2.07622 2.11816 2.09580 2.08954 2.09772 2.10602 2.08365 2.09328 2.09817 2.08863 2.09628 2.08871 2.09784 2.09661 2.91836 0.69387 -1.08225 2.97645 0.92196 -1.30253 2.81097 -0.32716 0.45019 -2.68794 -1.53290 1.61216 1.17074 -2.01609 -2.99037 0.10597 1.04233 -2.10610 -1.04256 2.09220 3.14066 -0.00777 -3.12098 -1.03131 1.07270 -1.03738 1.05229 -3.12688 1.01910 3.10877 -1.07041 1.04408 3.13357 -1.05988 -1.03846 1.05104 3.14077 -3.09470 -1.00521 1.08452 -3.13652 -1.05954 1.07012 -1.02999 1.04698 -3.10654 1.03774 3.11472 -1.03881 -3.14032 0.00419 0.00780 -3.13087 3.13518 -0.01100 -0.01315 3.12386 0.00357 -3.11481 -3.14090 0.02391 0.00686 3.11359 -3.13022 -0.02349 3.13482 -0.02973 -0.01042 3.10821 -3.13990 0.03613 0.00533 -3.10183 3.09692 -0.03193 -0.00027 -3.12912 -3.06282 0.06159 0.03317 -3.12560 -0.02365 3.14155 3.10489 -0.01310 -0.04235 3.11459 3.11650 -0.00974 0.01471 -3.12057 3.13257 -0.00271 0.01849 -3.12941 -3.13852 -0.00324</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="206">0.00000 -0.00016 0.00006 0.00007 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="206">-0.00001 -0.00022 0.00010 0.00029 0.00023 0.00001 -0.00004 -0.00002 0.00008 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00002 0.00002 -0.00004 -0.00006 -0.00002 -0.00002 0.00000 -0.00016 -0.00005 0.00002 0.00009 -0.00003 0.00006 -0.00001 -0.00007 0.00000 0.00000 0.00018 -0.00006 -0.00012 -0.00016 0.00003 0.00014 -0.00013 -0.00016 -0.00011 0.00020 -0.00010 -0.00020 0.00018 -0.00009 0.00002 0.00014 -0.00019 0.00004 0.00004 0.00018 -0.00007 -0.00006 -0.00004 -0.00005 -0.00003 0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00006 0.00002 -0.00001 -0.00005 -0.00003 0.00006 -0.00002 -0.00001 -0.00011 0.00011 -0.00003 -0.00007 0.00010 -0.00005 -0.00010 0.00015 -0.00006 -0.00002 0.00008 -0.00021 0.00007 0.00014 -0.00003 -0.00008 0.00010 -0.00012 0.00016 -0.00003 -0.00006 0.00010 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00188 -0.00151 -0.00179 -0.00142 -0.00177 -0.00141 -0.00021 -0.00010 -0.00037 -0.00026 -0.00027 -0.00015 0.00081 0.00082 0.00038 0.00038 0.00003 -0.00052 -0.00025 -0.00080 -0.00007 -0.00062 -0.00038 -0.00031 -0.00030 -0.00027 -0.00020 -0.00020 -0.00020 -0.00013 -0.00013 0.00036 0.00043 0.00040 0.00007 0.00013 0.00011 0.00007 0.00013 0.00011 -0.00048 -0.00047 -0.00051 -0.00041 -0.00040 -0.00045 -0.00024 -0.00023 -0.00027 -0.00036 -0.00045 0.00017 0.00007 0.00039 0.00050 -0.00015 -0.00004 -0.00010 -0.00019 0.00000 -0.00009 0.00005 0.00000 -0.00005 -0.00010 0.00012 0.00021 0.00000 0.00009 -0.00010 -0.00004 0.00002 0.00007 -0.00005 -0.00003 -0.00006 -0.00003 0.00008 0.00004 0.00008 0.00004 0.00000 0.00009 -0.00002 0.00007 -0.00005 0.00003 -0.00001 0.00007 0.00003 0.00002 -0.00006 -0.00007 0.00000 0.00000 -0.00008 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="206">3.07075 3.06547 3.67537 3.57245 2.68656 1.95805 2.92294 2.94677 2.94672 2.92900 2.69110 2.68402 2.08976 2.08722 2.08873 2.08721 2.08959 2.08842 2.08806 2.08970 2.08945 2.66315 2.06941 2.67131 2.06547 2.65590 2.65026 2.06786 2.06964 2.69157 2.69172 2.66286 2.06718 2.66589 2.07425 2.67779 2.07039 2.67374 2.07051 2.06984 2.15416 1.80136 1.88667 1.84370 1.87583 1.88766 2.03871 1.80572 2.00712 1.90458 1.90600 1.96370 1.90836 1.89006 1.89053 2.08529 2.13873 2.05914 1.91868 1.95272 1.93665 1.88137 1.88936 1.88298 1.95290 1.91834 1.93690 1.88131 1.88267 1.88962 1.90955 1.95272 1.95284 1.87600 1.87562 1.89396 2.12559 2.09214 2.06545 2.12053 2.09637 2.06628 2.07179 2.06244 2.14894 2.05393 2.12363 2.10539 2.05814 2.12240 2.10211 2.07406 2.11998 2.08826 2.08870 2.07615 2.11827 2.09568 2.08969 2.09769 2.10595 2.08375 2.09323 2.09820 2.08860 2.09628 2.08874 2.09783 2.09659 2.91649 0.69236 -1.08404 2.97502 0.92019 -1.30394 2.81076 -0.32725 0.44982 -2.68819 -1.53317 1.61200 1.17155 -2.01528 -2.99000 0.10636 1.04236 -2.10662 -1.04281 2.09140 3.14059 -0.00839 -3.12135 -1.03161 1.07240 -1.03765 1.05209 -3.12708 1.01889 3.10864 -1.07053 1.04444 3.13400 -1.05948 -1.03839 1.05117 3.14088 -3.09464 -1.00508 1.08463 -3.13700 -1.06001 1.06960 -1.03041 1.04658 -3.10699 1.03750 3.11448 -1.03908 -3.14067 0.00374 0.00797 -3.13080 3.13558 -0.01050 -0.01330 3.12382 0.00347 -3.11500 -3.14090 0.02382 0.00691 3.11359 -3.13027 -0.02360 3.13494 -0.02952 -0.01042 3.10830 -3.14000 0.03609 0.00535 -3.10176 3.09686 -0.03196 -0.00033 -3.12916 -3.06274 0.06163 0.03325 -3.12556 -0.02364 -3.14154 3.10486 -0.01303 -0.04240 3.11462 3.11650 -0.00967 0.01474 -3.12055 3.13250 -0.00278 0.01849 -3.12941 -3.13860 -0.00331</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000159 0.000019 0.005805 0.001566</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">-1.802616e-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 4 12 15 34 6 7 8 9 10 11 21 22 23 24 25 26 27 28 29 13 30 14 31 13 14 32 33 16 17 18 35 19 36 20 37 20 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.625 1.6223 1.9449 1.8903 1.4215 1.0361 1.5468 1.5594 1.5593 1.55 1.4241 1.4203 1.1059 1.1045 1.1053 1.1045 1.1058 1.1051 1.105 1.1058 1.1057 1.4093 1.0951 1.4136 1.093 1.4055 1.4025 1.0943 1.0952 1.4243 1.4245 1.4091 1.0939 1.4107 1.0977 1.417 1.0956 1.4149 1.0957 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 2 3 3 4 1 1 15 6 6 6 7 7 8 5 5 10 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 13 6 6 14 1 1 13 10 10 12 11 11 12 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 4 12 4 12 12 15 34 34 7 8 9 8 9 9 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 13 14 14 12 32 32 12 33 33 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">123.4141 103.2136 108.105 105.6451 107.4759 108.1464 116.817 103.469 115.0062 109.113 109.2115 112.523 109.3305 108.2975 108.3184 119.4705 122.551 117.9774 109.9302 111.8722 110.9659 107.7976 108.2546 107.8896 111.8943 109.9106 110.9778 107.7886 107.8692 108.2691 109.4091 111.8844 111.8862 107.4859 107.4652 108.5184 121.7895 119.8673 118.343 121.4977 120.119 118.3828 118.7067 118.1736 123.1194 117.6845 121.6812 120.6208 117.9262 121.606 120.4374 118.8471 121.4618 119.6407 119.6753 118.9587 121.3618 120.0804 119.7217 120.1905 120.6658 119.3845 119.9359 120.2161 119.6698 120.1083 119.6742 120.1976 120.1271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 3 3 12 12 2 2 3 3 4 4 1 1 34 34 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 30 30 6 6 31 31 1 1 14 14 1 1 13 13 4 4 17 17 4 4 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 4 4 4 4 4 12 12 12 12 12 12 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">15 34 15 34 15 34 13 14 13 14 13 14 16 17 16 17 10 11 10 11 10 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 12 32 12 32 12 33 12 33 10 32 10 32 11 33 11 33 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">167.2098 39.7558 -62.0082 170.5377 52.8244 -74.6296 161.0566 -18.7447 25.7938 -154.0075 -87.829 92.3697 67.0786 -115.5137 -171.3358 6.0719 59.7211 -120.6705 -59.7342 119.8742 179.9466 -0.445 -178.8189 -59.0895 61.4613 -59.4375 60.2919 -179.1572 58.3899 178.1193 -61.3298 59.8213 179.5406 -60.7267 -59.4992 60.22 179.9527 -177.3135 -57.5942 62.1384 -179.7093 -60.7072 61.3132 -59.0143 59.9878 -177.9918 59.4579 178.46 -59.5196 -179.9268 0.2403 0.447 -179.3859 179.6326 -0.6302 -0.7535 178.9838 0.2044 -178.4655 -179.9603 1.3698 0.393 178.3956 -179.3486 -1.3461 179.612 -1.7033 -0.5972 178.0876 -179.9029 2.0702 0.3052 -177.7217 177.4402 -1.8297 -0.0157 -179.2855 -175.4867 3.5288 1.9007 -179.0837 -1.355 -180.0024 177.8969 -0.7505 -2.4266 178.4528 178.5625 -0.5581 0.8428 -178.7953 179.4828 -0.1553 1.0594 -179.3022 -179.8239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.423765"
                                 y3="1.884903"
                                 z3="-0.168142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.413384"
                                 y3="3.143397"
                                 z3="0.550551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.98266"
                                 y3="1.794004"
                                 z3="-1.496394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.32305"
                                 y3="0.859653"
                                 z3="0.894057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.149325"
                                 y3="-0.522759"
                                 z3="-0.131524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.738148"
                                 y3="0.076684"
                                 z3="-0.118146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.086005"
                                 y3="-2.04294"
                                 z3="-0.371706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.918155"
                                 y3="0.161897"
                                 z3="-1.277703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.880087"
                                 y3="-0.279012"
                                 z3="1.201365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.757412"
                                 y3="-0.408828"
                                 z3="-1.001795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.407077"
                                 y3="1.146523"
                                 z3="0.730307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.151526"
                                 y3="1.195578"
                                 z3="-0.156741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.477117"
                                 y3="0.143702"
                                 z3="-1.019911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.12567"
                                 y3="1.69832"
                                 z3="0.712575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.838631"
                                 y3="-0.425457"
                                 z3="0.588808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.914845"
                                 y3="-0.896209"
                                 z3="-0.736573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.267543"
                                 y3="-1.247317"
                                 z3="1.656248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.390085"
                                 y3="-2.185421"
                                 z3="-0.978051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.741956"
                                 y3="-2.5300"
                                 z3="1.387731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.798139"
                                 y3="-3.010141"
                                 z3="0.074839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.084025"
                                 y3="-2.492635"
                                 z3="-0.322446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.674441"
                                 y3="-2.289105"
                                 z3="-1.356696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.465028"
                                 y3="-2.541033"
                                 z3="0.38131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.435759"
                                 y3="-0.00643"
                                 z3="-2.246867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.942211"
                                 y3="-0.219608"
                                 z3="-1.351393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.981893"
                                 y3="1.24565"
                                 z3="-1.128854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.870078"
                                 y3="-0.749462"
                                 z3="1.198955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.323407"
                                 y3="-0.698098"
                                 z3="2.046942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.036601"
                                 y3="0.78745"
                                 z3="1.397147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.995181"
                                 y3="-1.225172"
                                 z3="-1.684569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.152269"
                                 y3="1.560865"
                                 z3="1.409509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.27009"
                                 y3="-0.246851"
                                 z3="-1.719417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.886748"
                                 y3="2.536842"
                                 z3="1.377588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.573643"
                                 y3="1.224595"
                                 z3="1.82276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.658467"
                                 y3="-0.251128"
                                 z3="-1.581812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.227076"
                                 y3="-0.886962"
                                 z3="2.679812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.45098"
                                 y3="-2.547726"
                                 z3="-2.004685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.07123"
                                 y3="-3.164032"
                                 z3="2.210887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.165318"
                                 y3="-4.012336"
                                 z3="-0.125464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.449288 0.000000 1.443911 2.516927 0.000000 1.728617 2.482131 2.589041 0.000000 6.071039 6.696989 6.695633 6.697352 0.000000 4.538025 5.204527 5.209106 5.220471 1.533275 0.000000 6.769561 7.615243 7.267445 7.148649 1.540340 2.524642 0.000000 6.664820 7.233273 7.094565 7.591999 1.540643 2.470681 2.524799 0.000000 6.804163 7.193345 7.659804 7.299053 1.539487 2.540774 2.493303 2.518259 0.000000 4.009497 5.008196 4.368665 4.674769 2.547862 1.406556 2.913705 3.223686 3.823855 0.000000 4.003469 4.314596 4.964597 4.741646 2.562164 1.405004 3.769072 3.362604 2.893065 2.416890 0.000000 1.719547 2.596768 2.589891 2.709345 4.351519 2.818515 5.100425 5.004578 5.135967 2.422211 2.424205 0.000000 2.714893 3.877952 3.000173 3.466525 3.836471 2.435145 4.269150 4.448551 4.949636 1.394551 2.791712 1.399112 0.000000 2.703719 2.925969 3.814501 3.553867 3.845541 2.433082 4.892471 4.550247 4.271347 2.788949 1.395277 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4872815 0.1804727 0.1515162</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.5654 -136.3748 -120.5081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.1002 5.9872 6.5220</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9174 -10.8920 4.9747 -9.1002 5.9872 6.5220</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.4049 -65.3559 14.1306 -9.8964 -30.0274 23.2208 16.5466 -14.0107 2.5632 0.7160</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7019.0966 -2304.7275 -802.6848 213.6551 -119.4359 33.1478 -0.2056 -111.3834 44.7793 -1473.8921 -1261.8010 -486.3796 35.5542 -53.4923 31.7240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.576552"
                                 y3="2.161545"
                                 z3="-0.184142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.491596"
                                 y3="3.531754"
                                 z3="0.685269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.09525"
                                 y3="2.108977"
                                 z3="-1.720381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.826345"
                                 y3="1.068902"
                                 z3="0.829098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.009698"
                                 y3="-0.633703"
                                 z3="0.000223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.636622"
                                 y3="0.078043"
                                 z3="-0.023976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.786325"
                                 y3="-2.168866"
                                 z3="0.158437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.755234"
                                 y3="-0.3561"
                                 z3="-1.340862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.908708"
                                 y3="-0.150013"
                                 z3="1.166551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.692166"
                                 y3="-0.255813"
                                 z3="-1.036171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.272771"
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                                 z3="0.926052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.117242"
                                 y3="1.324197"
                                 z3="-0.127917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.426777"
                                 y3="0.360848"
                                 z3="-1.103349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.008409"
                                 y3="1.700193"
                                 z3="0.88767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.90478"
                                 y3="-0.306827"
                                 z3="0.479795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.433287"
                                 y3="-0.663389"
                                 z3="-0.793867">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 y3="-1.32911"
                                 z3="1.393691">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-2.02337"
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                           </atom>
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                                 x3="3.212488"
                                 y3="-3.040007"
                                 z3="-0.216534">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.759728"
                                 y3="-2.693653"
                                 z3="0.156033">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-3.177441"
                                 y3="-2.583073"
                                 z3="-0.664758">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.271953"
                                 y3="-2.397722"
                                 z3="1.109614">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.185006"
                                 y3="-0.723074"
                                 z3="-2.212709">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-5.735913"
                                 y3="-0.866958"
                                 z3="-1.339274">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.928724"
                                 y3="0.72639"
                                 z3="-1.480366">
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                              </property>
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                                 id="a27"
                                 x3="-5.870519"
                                 y3="-0.693198"
                                 z3="1.138426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.44587"
                                 y3="-0.344672"
                                 z3="2.151798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.135062"
                                 y3="0.929693"
                                 z3="1.092056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.944384"
                                 y3="-1.008546"
                                 z3="-1.790495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.977216"
                                 y3="1.364347"
                                 z3="1.707897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.28809"
                                 y3="0.120922"
                                 z3="-1.896345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.735633"
                                 y3="2.483014"
                                 z3="1.603413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.566961"
                                 y3="1.256485"
                                 z3="1.81456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.737036"
                                 y3="0.130527"
                                 z3="-1.482371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.097424"
                                 y3="-1.055838"
                                 z3="2.369666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.97645"
                                 y3="-2.292255"
                                 z3="-2.117827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.422037"
                                 y3="-3.46658"
                                 z3="1.771188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.339904"
                                 y3="-4.094546"
                                 z3="-0.483785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.624981 0.000000 1.622295 2.859343 0.000000 1.944867 2.804974 2.848876 0.000000 6.249287 6.934303 6.910366 7.093475 0.000000 4.702921 5.428935 5.421540 5.617254 1.546773 0.000000 6.901468 7.786595 7.511512 7.393262 1.559376 2.530551 0.000000 6.911443 7.631743 7.290389 8.013719 1.559293 2.532032 2.544170 0.000000 7.016143 7.399387 7.905241 7.837772 1.549999 2.575217 2.520279 2.520545 0.000000 4.153804 5.238831 4.517177 5.064685 2.566684 1.424077 3.077720 3.079818 3.899913 0.000000 4.152472 4.504729 5.211942 5.100038 2.602685 1.420332 3.655842 3.651440 2.914189 2.437846 0.000000 1.890305 2.850077 2.836713 3.105762 4.359014 2.812646 5.074017 5.079921 5.177556 2.408680 2.412918 0.000000 2.846187 4.115089 3.130065 3.849480 3.878701 2.475568 4.390685 4.393855 5.049864 1.409252 2.833360 1.405461 0.000000 2.836133 3.105738 4.074523 3.886811 3.904147 2.472558 4.818527 4.820103 4.325895 2.827480 1.413587 1.402487 2.469068 0.000000 2.880602 4.095609 3.366337 1.421547 6.938793 5.577548 6.952793 7.873565 7.845178 4.840730 5.375839 3.487430 3.748521 4.416734 0.000000 3.435038 4.853579 3.214775 2.450149 7.485285 6.163299 7.436137 8.212521 8.584619 5.147339 6.206376 4.123135 4.005613 5.304974 1.424315 0.000000 3.944907 5.018491 4.658045 2.482688 6.711795 5.528966 6.479748 7.831847 7.524062 4.978899 5.378745 4.037905 4.215246 4.677048 1.424484 2.462654 0.000000 4.732078 6.204570 4.426051 3.738868 7.788886 6.645980 7.470309 8.492403 8.982945 5.551436 6.924624 5.080887 4.653496 6.238575 2.449838 1.409147 2.826486 0.000000 5.127296 6.344618 5.572210 3.764103 7.092904 6.103722 6.565753 8.167321 8.018819 5.435259 6.230937 5.040057 4.867942 5.744848 2.456327 2.836291 1.410678 2.448473 0.000000 5.452841 6.852937 5.479215 4.257415 7.615593 6.631093 7.062780 8.482456 8.730339 5.699050 6.948323 5.490103 5.059299 6.442416 2.837222 2.455683 2.449700 1.416995 1.414918 0.000000 7.989813 8.838260 8.577698 8.494607 2.197775 3.496038 1.105858 2.775765 2.741067 4.095651 4.575695 6.146252 5.448897 5.823535 8.034080 8.494103 7.508161 8.455477 7.511068 7.988429 0.000000 6.733710 7.811120 7.136592 7.184287 2.221463 2.790094 1.104517 2.811753 3.502965 2.785701 4.085124 4.991971 4.052800 5.045899 6.594294 6.885027 6.185318 6.786453 6.121875 6.421907 1.785933 0.000000 6.780024 7.617753 7.558180 7.020357 2.210607 2.796084 1.105302 3.517553 2.781080 3.418757 3.612706 5.033524 4.538936 4.686768 6.551377 7.182715 5.895493 7.210459 5.976777 6.649750 1.791749 1.786529 0.000000 6.755121 7.663266 6.906845 7.850020 2.221664 2.798184 2.805636 1.104512 3.503076 2.795859 4.089099 5.008430 4.065691 5.057207 7.595255 7.749520 7.636492 7.935935 7.866983 8.004736 3.134395 2.621247 3.830920 0.000000 7.998644 8.699674 8.386212 9.042215 2.197380 3.496947 2.781906 1.105762 2.734490 4.100886 4.568783 6.151261 5.454364 5.822271 8.847843 9.187663 8.707752 9.379077 8.953048 9.276668 2.554545 3.153697 3.796234 1.785751 0.000000 6.786639 7.333522 7.162776 8.098890 2.210566 2.791980 3.517564 1.105145 2.788306 3.411354 3.600340 5.033572 4.532470 4.682387 8.140856 8.504469 8.243341 8.938527 8.730708 9.058827 3.795136 3.832069 4.383259 1.786166 1.791708 0.000000 8.084405 8.500371 8.915068 8.878971 2.182132 3.521943 2.735296 2.739410 1.104953 4.730625 4.011852 6.226853 5.980877 5.425063 8.808459 9.502392 8.417376 9.800926 8.797286 9.478631 2.490135 3.751769 3.107858 3.751260 2.487430 3.124144 0.000000 6.928730 7.240918 7.987516 7.525479 2.214286 2.861130 2.781398 3.506354 1.105814 4.213541 2.867728 5.169066 5.219852 4.194714 7.538506 8.417817 7.074753 8.824828 7.597341 8.457203 3.098273 3.814753 2.584423 4.388641 3.758269 3.817452 1.782700 0.000000 6.942038 7.130834 7.847160 7.966965 2.214215 2.865840 3.505967 2.777881 1.105690 4.217618 2.870493 5.179042 5.226024 4.202940 8.157383 8.916907 7.986026 9.458124 8.627135 9.335551 3.761071 4.388417 3.813552 3.815196 3.082263 2.588679 1.782364 1.795006 0.000000 5.002684 6.208840 5.103187 5.825626 2.759112 2.186426 2.921887 2.920399 4.274157 1.095093 3.435770 3.397691 2.156511 3.922485 5.400095 5.480123 5.492074 5.644372 5.696351 5.761729 3.815065 2.294961 3.478920 2.297856 3.820908 3.465900 4.908417 4.715914 4.716598 0.000000 4.995211 5.070868 6.167453 5.877150 2.823894 2.184026 3.941964 3.926350 2.513365 3.436012 1.092993 3.398717 3.926175 2.159112 6.236900 7.173917 6.128698 7.901090 7.002869 7.836721 4.696062 4.609958 3.820730 4.602960 4.677006 3.792149 3.595691 2.296680 2.285713 4.351565 0.000000 2.959040 4.443752 2.692425 3.843104 4.757880 3.472974 5.105499 5.096198 6.038332 2.191631 3.927235 2.177040 1.094277 3.453368 3.560348 3.423867 4.231256 3.992722 4.731288 4.622265 6.133071 4.564899 5.296534 4.563004 6.129833 5.268281 6.913834 6.246169 6.244616 2.504166 5.019850 0.000000 2.940219 2.627431 4.381941 3.909854 4.796212 3.470741 5.747579 5.734677 4.953608 3.922184 2.195556 2.173193 3.453338 1.095219 4.722111 5.746886 5.016810 6.808061 6.229927 7.028771 6.714621 6.064014 5.522530 6.061350 6.699591 5.493399 6.055707 4.697062 4.693535 5.017040 2.507394 4.344628 0.000000 2.407251 2.758361 3.666751 1.036148 7.079342 5.643246 7.405404 8.134597 7.634382 5.343583 4.924178 3.314024 4.275375 3.720118 2.083186 3.352660 2.620065 4.524712 4.017806 4.796028 8.487324 7.340803 6.924096 8.107195 9.131999 8.205049 8.686167 7.201197 7.742736 6.203147 5.546252 4.500397 3.529318 0.000000 3.236993 4.616168 2.581931 2.655710 7.924268 6.538592 8.036194 8.507377 9.046788 5.461189 6.542125 4.256154 4.187367 5.531744 2.175782 1.093894 3.447620 2.187870 3.929804 3.453951 9.102492 7.472758 7.889002 8.001298 9.526396 8.686221 9.992608 8.966211 9.272565 5.802668 7.535336 3.473714 5.921235 3.675134 0.000000 4.140627 4.924451 5.171512 2.723820 6.564252 5.424611 6.383327 7.824102 7.166163 5.157592 5.069363 4.099662 4.521109 4.408879 2.187338 3.456369 1.097662 3.924069 2.179962 3.445101 7.389394 6.274104 5.676143 7.783175 8.669088 8.207669 8.070662 6.585432 7.608119 5.800465 5.661025 4.780931 4.597480 2.423931 4.351319 0.000000 5.416178 6.924660 4.802886 4.615678 8.427069 7.330433 8.090567 8.977453 9.711971 6.119663 7.721229 5.813500 5.239898 7.058433 3.440646 2.168202 3.922091 1.095605 3.441669 2.181211 9.036170 7.305761 7.935165 8.311479 9.847213 9.424473 10.493949 9.641486 10.183513 6.067234 8.738442 4.413216 7.671671 5.481230 2.516147 5.019667 0.000000 6.017803 7.142942 6.586705 4.649903 7.247670 6.432495 6.544370 8.418620 8.068769 5.925956 6.582463 5.745092 5.570270 6.264511 3.447430 3.931923 2.172710 3.443233 1.095664 2.181243 7.401614 6.169974 5.831094 8.188484 9.109619 9.065720 8.766899 7.553762 8.769161 6.147614 7.245260 5.556501 6.737707 4.725487 5.025341 2.505040 4.349676 0.000000 6.506756 7.933686 6.446862 5.352439 8.138081 7.303478 7.409712 8.957780 9.290993 6.353167 7.755907 6.437490 5.867051 7.373447 3.932510 3.446406 3.441884 2.183782 2.181155 1.095313 8.244750 6.692764 7.009621 8.424979 9.670556 9.623139 9.951514 9.034718 9.977540 6.257363 8.631859 5.392501 8.014405 5.874808 4.359602 4.349677 2.514664 2.514305 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4327455 0.1919468 0.1543345</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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11543 LenP2D= 36174.</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= 246 RedAO= T EigKep= 6.60D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39.</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">-1222.25689572112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.20740194732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049493773800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.70610007998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.498698132657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.77136257604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065262496059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.94371714147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172354565430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95190332584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008186184379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95481284452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002909518677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95537567066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000562826136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95540457859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028907930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95540708131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002502726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530521416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101867152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530828251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003068347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530775187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000530639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530838816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000636287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530839675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530839795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530839809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530839809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95530839812</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">-1222.95530840</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">1.219655454021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.243663802952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.111716909763e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.77280707e+00 -1.54361430e+00 7.58853633e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025109449 -0.089312214 0.068568076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004169098 0.157414932 0.087491219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070099836 -0.010530677 -0.171845748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028137202 -0.028557523 0.027247115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000667154 -0.000881303 0.002644692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009921364 -0.006247941 0.001608065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192242 -0.003057958 -0.001333576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004208477 0.001637424 -0.004013592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001411888 0.001139525 0.001568213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000234346 -0.002273505 -0.002606199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939023 0.002489370 0.002362665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058043655 -0.024050464 -0.000991775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011594100 -0.006666175 -0.011620705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004446771 0.013489711 0.011789043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006426103 0.009749447 0.001981145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001773475 0.003789559 -0.009740281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001824056 0.004810731 -0.000212568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444630 -0.005373148 -0.007714115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004694978 -0.006479073 0.007553863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003212201 -0.009589186 -0.002481819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006530816 -0.000718940 0.000025872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257914 -0.001880029 -0.005291718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003882809 -0.002303266 0.004638041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003752751 -0.001403891 -0.005209269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006620442 -0.003563859 0.000697562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364120 0.006282238 0.001666858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051620 -0.002837508 -0.002242706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004014339 -0.002420072 0.004760572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936169 0.005632405 0.000954617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227535 -0.001169144 -0.001230937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031375 0.000812943 0.001681888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132054 0.001287321 -0.000014659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001545073 0.000013922 -0.001182772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006875863 0.006298583 -0.006808155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731526 0.000266281 0.001902205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001511325 0.003105262 0.006716822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411715 -0.000940045 -0.003698429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186389 -0.002167408 0.003358404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002209047 -0.005796324 -0.000977915</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.171845748</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027542543</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">-1223.02795224123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02803457686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082335629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02803015245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004424408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02803638121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006228764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02815949330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123112090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816134555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001852241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02815908338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002262168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816183460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002751224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816217475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816217918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816217933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816217949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816217947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02816217950</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">-1223.02816218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.217731060637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.168126653633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.075560975935e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.297115 -18.768935 -18.768639 -14.036654 -9.962034 -9.957614 -9.939393 -9.938442 -9.938121 -9.937476 -9.929452 -9.929153 -9.921423 -9.919494 -9.916620 -9.916324 -9.912174 -9.897691 -9.897648 -9.896756 -7.888388 -5.908446 -5.906046 -5.905804 -0.975647 -0.885343 -0.849651 -0.812440 -0.772831 -0.761736 -0.705055 -0.704430 -0.687019 -0.671867 -0.632682 -0.629707 -0.629196 -0.573058 -0.565366 -0.563362 -0.544577 -0.513798 -0.491042 -0.482153 -0.451325 -0.445319 -0.440298 -0.430121 -0.423240 -0.409462 -0.405020 -0.404120 -0.399016 -0.391771 -0.387360 -0.384458 -0.374267 -0.365702 -0.345392 -0.344058 -0.342951 -0.335897 -0.332565 -0.330028 -0.315292 -0.306098 -0.304193 -0.294313 -0.276530 -0.261800 -0.254687 -0.253039 -0.245152 -0.243409 -0.237877 -0.235913 -0.202757 -0.109607 -0.078977 -0.063963 -0.048364 -0.038287 -0.019084 0.001073 0.019040 0.059998 0.064885 0.072074 0.083399 0.090147 0.099042 0.101549 0.106955 0.108201 0.116265 0.122912 0.131497 0.132715 0.136274 0.146517 0.150697 0.152008 0.154541 0.161335 0.162555 0.165640 0.186995 0.189056 0.195262 0.197526 0.205061 0.209659 0.222493 0.223082 0.226724 0.234382 0.254840 0.257114 0.264437 0.270083 0.272726 0.276879 0.279809 0.293719 0.301490 0.308859 0.312394 0.322111 0.329429 0.335929 0.338598 0.343473 0.350700 0.352530 0.358978 0.366506 0.373167 0.377762 0.378860 0.381538 0.385169 0.388853 0.393940 0.400140 0.405031 0.410263 0.415916 0.421323 0.433470 0.437375 0.442521 0.447796 0.456659 0.465158 0.470083 0.474898 0.486749 0.492146 0.514201 0.534740 0.554701 0.569333 0.585083 0.588740 0.593986 0.600605 0.607458 0.620358 0.622523 0.627212 0.650281 0.659125 0.676259 0.684652 0.694485 0.706885 0.717859 0.737530 0.747083 0.784622 0.806412 0.814893 0.842172 0.854009 0.877796 0.880043 0.896595 0.900953 0.902755 0.933763 0.938866 0.953757 0.958118 0.967685 0.983383 1.020203 1.026520 1.036041 1.045701 1.068422 1.077299 1.082846 1.102883 1.108518 1.127882 1.138630 1.142449 1.153874 1.165196 1.179467 1.225801 1.243694 1.245304 1.280027 1.309305 1.332557 1.386496 1.448588 1.453922 1.474692 1.483902 1.581494 5.075949 5.092775 5.130788 7.407223 22.273062 22.304524 22.519259 22.526739 22.547537 22.557365 22.576478 22.615357 22.617016 22.621342 22.642143 22.659496 22.694887 22.714862 22.757788 22.768239 31.501758 41.430742 41.443238 191.650702</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.098083 29.118620 29.118804 22.046550 15.953037 15.956663 15.955492 15.954114 15.960345 15.954030 15.954204 15.954154 15.955077 15.956150 15.956262 15.956149 15.954751 15.956032 15.956709 15.956589 18.406995 17.468381 17.475547 17.477311 2.585161 2.852201 1.891156 1.504495 1.585173 1.441068 1.617737 1.792284 1.609658 1.762422 1.396584 2.215935 1.391610 1.495682 1.674838 1.482598 1.645971 1.230662 1.399642 1.377006 1.657176 1.439871 1.363401 1.657716 1.264614 1.415332 0.980266 1.170326 1.779503 1.611088 1.562228 1.204734 1.465308 0.967190 1.092724 1.044137 1.099034 1.307630 1.059485 1.410951 1.372368 1.214052 1.395375 1.348734 1.432052 1.881496 1.370283 1.652247 2.078984 2.221897 1.834586 1.425453 1.633352 2.714374 2.173726 1.413516 1.400257 2.092368 2.246711 2.844250 2.828712 1.303975 1.112665 1.711024 1.139323 1.478833 1.422524 1.256854 1.169726 1.100780 1.260431 1.153975 1.283348 1.295920 1.273026 1.130964 1.200892 1.249089 1.024545 1.147264 0.914097 1.295758 1.484890 1.115245 1.306068 1.248183 1.452807 1.231783 1.243721 1.364220 1.370662 1.312385 1.536048 1.520666 1.239457 1.298246 1.155668 1.387783 1.526288 1.255474 1.526963 1.574148 1.617288 1.359844 1.625765 1.710303 1.635850 1.811820 1.844049 1.763570 1.803159 1.682222 1.958338 1.747297 1.158663 1.894701 1.801626 2.133209 1.675362 2.057157 1.962177 1.875395 2.019207 2.340974 2.252836 2.245491 2.192403 1.923987 1.818739 1.870826 1.835584 2.035267 2.146101 2.141073 1.735347 1.933227 2.269913 2.512472 2.362056 2.568570 2.982595 2.684932 2.264139 2.596695 2.650933 2.369498 1.939109 2.059426 2.322050 2.512585 2.448658 2.175967 2.626802 2.388002 2.436108 2.531007 2.556719 2.742424 2.827996 2.698458 2.675348 2.906252 2.793783 2.869063 2.906377 2.911752 3.173991 2.992373 3.040697 2.978958 2.880720 2.990471 3.002113 3.057308 2.805813 3.111784 2.662345 2.950281 2.683752 2.967242 2.573326 2.608902 2.742692 2.707466 2.639134 2.623564 2.745982 2.628467 2.565169 2.863012 3.026044 2.907018 3.799087 4.247418 3.434719 3.368147 3.168738 4.228321 13.884857 13.805348 13.882252 29.755366 57.409671 57.406551 57.410015 57.409340 57.405839 57.408544 57.400056 57.396194 57.398053 57.391533 57.399221 57.396441 57.387476 57.398420 57.380861 57.383885 80.068967 105.855298 105.853029 495.419519</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.217731060637D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13595.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T18:58:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.161639 -0.569954 -0.532325 -0.803142 0.155954 0.508062 -0.728832 -0.708779 -0.744573 -0.380396 -0.370428 -0.130328 -0.211561 -0.284192 0.537799 -0.357068 -0.423842 -0.238092 -0.197339 -0.264946 0.222314 0.209812 0.230460 0.227599 0.220154 0.227248 0.225103 0.228229 0.210497 0.236717 0.242915 0.254911 0.278314 0.354150 0.294553 0.228544 0.230009 0.228263 0.232552</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.95761 -9.93939 -9.93844 -9.93812 -9.93748 -9.92945 -9.92915 -9.92142 -9.91949 -9.91662 -9.91632 -9.91217 -9.89769 -9.89765 -9.89676 -7.88839 -5.90845 -5.90605 -5.90580 -0.97565 -0.88534 -0.84965 -0.81244 -0.77283 -0.76174 -0.70505 -0.70443 -0.68702 -0.67187 -0.63268 -0.62971 -0.62920 -0.57306 -0.56537 -0.56336 -0.54458 -0.51380 -0.49104 -0.48215 -0.45132 -0.44532 -0.44030 -0.43012 -0.42324 -0.40946 -0.40502 -0.40412 -0.39902 -0.39177 -0.38736 -0.38446 -0.37427 -0.36570 -0.34539 -0.34406 -0.34295 -0.33590 -0.33256 -0.33003 -0.31529 -0.30610 -0.30419 -0.29431 -0.27653 -0.26180 -0.25469 -0.25304 -0.24515 -0.24341 -0.23788 -0.23591 -0.20276</array>
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.953441 -0.530740 -0.516401 -0.541084 0.130563 0.505875 -0.693640 -0.691469 -0.743841 -0.379469 -0.396457 -0.105844 -0.250847 -0.284254 0.367971 -0.328752 -0.376097 -0.211709 -0.196874 -0.242845 0.213941 0.217556 0.223485 0.216285 0.213179 0.226924 0.222393 0.216547 0.219205 0.241678 0.261597 0.280786 0.284227 0.286641 0.290375 0.224975 0.232861 0.228296 0.231524</array>
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                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.99700208e+00 -2.36707090e+00 7.59087367e-01</array>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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               </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.647E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8615346,-8.2005998,5.3390653,-9.2819865,0.0915556,4.4396843</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H19N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9970021 -2.3670709 0.7590874</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        x3="1.57655158"
                        y3="2.16154526"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000078092 0.000086690 -0.000180458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018146 -0.000019642 0.000028139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000040829 -0.000020350 0.000156749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041991 0.000009776 0.000023867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014664 -0.000049099 0.000018261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027434 0.000007213 0.000026738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015217 0.000043211 -0.000014088</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260372</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H19NO2S)]</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="1.57655"
                        y3="2.16155"
                        z3="-0.18414"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4916"
                        y3="3.53175"
                        z3="0.68527"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.09525"
                        y3="2.10898"
                        z3="-1.72038"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.82635"
                        y3="1.0689"
                        z3="0.8291"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.0097"
                        y3="-0.6337"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63662"
                        y3="0.07804"
                        z3="-0.02398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.78633"
                        y3="-2.16887"
                        z3="0.15844"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.75523"
                        y3="-0.3561"
                        z3="-1.34086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.90871"
                        y3="-0.15001"
                        z3="1.16655"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.69217"
                        y3="-0.25581"
                        z3="-1.03617"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27277"
                        y3="1.0692"
                        z3="0.92605"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.11724"
                        y3="1.3242"
                        z3="-0.12792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.42678"
                        y3="0.36085"
                        z3="-1.10335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.00841"
                        y3="1.70019"
                        z3="0.88767"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.90478"
                        y3="-0.30683"
                        z3="0.4798"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.43329"
                        y3="-0.66339"
                        z3="-0.79387"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51892"
                        y3="-1.32911"
                        z3="1.39369"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5694"
                        y3="-2.02337"
                        z3="-1.13683"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.69758"
                        y3="-2.68633"
                        z3="1.05302"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.21249"
                        y3="-3.04001"
                        z3="-0.21653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.75973"
                        y3="-2.69365"
                        z3="0.15603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17744"
                        y3="-2.58307"
                        z3="-0.66476"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.27195"
                        y3="-2.39772"
                        z3="1.10961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.18501"
                        y3="-0.72307"
                        z3="-2.21271"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.73591"
                        y3="-0.86696"
                        z3="-1.33927"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.92872"
                        y3="0.72639"
                        z3="-1.48037"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.87052"
                        y3="-0.6932"
                        z3="1.13843"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.44587"
                        y3="-0.34467"
                        z3="2.1518"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.13506"
                        y3="0.92969"
                        z3="1.09206"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.94438"
                        y3="-1.00855"
                        z3="-1.7905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.97722"
                        y3="1.36435"
                        z3="1.7079"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.28809"
                        y3="0.12092"
                        z3="-1.89635"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.73563"
                        y3="2.48301"
                        z3="1.60341"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.56696"
                        y3="1.25649"
                        z3="1.81456"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.73704"
                        y3="0.13053"
                        z3="-1.48237"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.09742"
                        y3="-1.05584"
                        z3="2.36967"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.97645"
                        y3="-2.29225"
                        z3="-2.11783"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.42204"
                        y3="-3.46658"
                        z3="1.77119"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3399"
                        y3="-4.09455"
                        z3="-0.48379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C16H19NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</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/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/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-7843.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=000260372-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260372</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 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 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="39">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000175 0.000040 0.048266 0.014952</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.422267e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1651.8064247225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.576552"
                                 y3="2.161545"
                                 z3="-0.184142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.491596"
                                 y3="3.531754"
                                 z3="0.685269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.09525"
                                 y3="2.108977"
                                 z3="-1.720381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.826345"
                                 y3="1.068902"
                                 z3="0.829098">
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                                 id="a39"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.002683 6.208840 5.103186 5.825626 2.759112 2.186426 2.921887 2.920400 4.274157 1.095092 3.435770 3.397691 2.156511 3.922484 5.400094 5.480123 5.492074 5.644371 5.696351 5.761729 3.815065 2.294962 3.478920 2.297857 3.820908 3.465901 4.908417 4.715913 4.716598 0.000000 4.995212 5.070868 6.167453 5.877150 2.823893 2.184025 3.941964 3.926349 2.513365 3.436012 1.092993 3.398717 3.926175 2.159112 6.236901 7.173917 6.128698 7.901090 7.002870 7.836722 4.696062 4.609957 3.820730 4.602959 4.677006 3.792149 3.595691 2.296680 2.285713 4.351564 0.000000 2.959040 4.443752 2.692425 3.843103 4.757879 3.472973 5.105499 5.096197 6.038331 2.191630 3.927235 2.177040 1.094277 3.453367 3.560348 3.423867 4.231256 3.992722 4.731289 4.622266 6.133071 4.564899 5.296533 4.563004 6.129833 5.268280 6.913833 6.246168 6.244616 2.504165 5.019850 0.000000 2.940220 2.627431 4.381941 3.909855 4.796211 3.470741 5.747579 5.734677 4.953608 3.922185 2.195556 2.173193 3.453338 1.095218 4.722112 5.746886 5.016810 6.808061 6.229928 7.028771 6.714621 6.064014 5.522530 6.061350 6.699591 5.493399 6.055707 4.697062 4.693535 5.017039 2.507394 4.344628 0.000000 2.407250 2.758361 3.666751 1.036148 7.079341 5.643245 7.405405 8.134596 7.634381 5.343583 4.924178 3.314023 4.275374 3.720117 2.083186 3.352660 2.620065 4.524712 4.017807 4.796029 8.487324 7.340802 6.924095 8.107195 9.131998 8.205049 8.686167 7.201197 7.742736 6.203146 5.546252 4.500397 3.529318 0.000000 3.236993 4.616168 2.581932 2.655710 7.924268 6.538592 8.036194 8.507378 9.046788 5.461189 6.542125 4.256155 4.187367 5.531744 2.175781 1.093894 3.447620 2.187870 3.929804 3.453951 9.102492 7.472758 7.889002 8.001299 9.526396 8.686222 9.992608 8.966212 9.272565 5.802668 7.535337 3.473715 5.921235 3.675134 0.000000 4.140628 4.924451 5.171513 2.723820 6.564251 5.424611 6.383327 7.824102 7.166163 5.157592 5.069362 4.099663 4.521109 4.408879 2.187339 3.456369 1.097662 3.924070 2.179962 3.445102 7.389394 6.274104 5.676142 7.783175 8.669088 8.207670 8.070661 6.585432 7.608119 5.800464 5.661025 4.780931 4.597481 2.423932 4.351319 0.000000 5.416178 6.924661 4.802887 4.615678 8.427069 7.330433 8.090567 8.977454 9.711971 6.119664 7.721229 5.813500 5.239898 7.058433 3.440645 2.168202 3.922092 1.095605 3.441669 2.181212 9.036170 7.305761 7.935165 8.311480 9.847213 9.424473 10.493949 9.641486 10.183514 6.067234 8.738442 4.413216 7.671672 5.481230 2.516147 5.019667 0.000000 6.017803 7.142942 6.586705 4.649903 7.247670 6.432495 6.544371 8.418620 8.068768 5.925956 6.582463 5.745092 5.570270 6.264512 3.447430 3.931922 2.172710 3.443232 1.095664 2.181242 7.401614 6.169973 5.831094 8.188484 9.109619 9.065720 8.766899 7.553762 8.769161 6.147613 7.245260 5.556501 6.737707 4.725487 5.025341 2.505040 4.349675 0.000000 6.506756 7.933686 6.446862 5.352439 8.138080 7.303478 7.409712 8.957780 9.290993 6.353167 7.755906 6.437490 5.867050 7.373447 3.932510 3.446405 3.441884 2.183782 2.181154 1.095313 8.244750 6.692764 7.009621 8.424979 9.670555 9.623139 9.951514 9.034718 9.977540 6.257363 8.631859 5.392501 8.014405 5.874808 4.359602 4.349676 2.514664 2.514304 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H19NO2S</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="1.625707"
                                 y3="-2.002507"
                                 z3="0.169483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.566357"
                                 y3="-3.3841"
                                 z3="-0.683889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.163763"
                                 y3="-1.918777"
                                 z3="1.697661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.831158"
                                 y3="-0.887609"
                                 z3="-0.872821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.036898"
                                 y3="0.637558"
                                 z3="0.033296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.644669"
                                 y3="-0.036269"
                                 z3="0.045921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.85778"
                                 y3="2.176374"
                                 z3="-0.144505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.756128"
                                 y3="0.354707"
                                 z3="1.387585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.938232"
                                 y3="0.116661"
                                 z3="-1.115077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.695923"
                                 y3="0.334381"
                                 z3="1.041158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.266892"
                                 y3="-1.027668"
                                 z3="-0.898406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.090964"
                                 y3="-1.212211"
                                 z3="0.127975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.413342"
                                 y3="-0.246853"
                                 z3="1.097242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.98534"
                                 y3="-1.623571"
                                 z3="-0.870946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.876717"
                                 y3="0.493542"
                                 z3="-0.539443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.412668"
                                 y3="0.878482"
                                 z3="0.722796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.450564"
                                 y3="1.49473"
                                 z3="-1.458776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.516218"
                                 y3="2.24539"
                                 z3="1.049195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.596693"
                                 y3="2.860008"
                                 z3="-1.135237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.11907"
                                 y3="3.241651"
                                 z3="0.12312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.845046"
                                 y3="2.674488"
                                 z3="-0.134116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.249235"
                                 y3="2.616113"
                                 z3="0.665594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.362933"
                                 y3="2.408547"
                                 z3="-1.105189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.184263"
                                 y3="0.746723"
                                 z3="2.247377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.750341"
                                 y3="0.838656"
                                 z3="1.394234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.898023"
                                 y3="-0.730483"
                                 z3="1.54112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.914063"
                                 y3="0.633767"
                                 z3="-1.079331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.494427"
                                 y3="0.312872"
                                 z3="-2.108737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.133932"
                                 y3="-0.967906"
                                 z3="-1.025831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.958278"
                                 y3="1.088315"
                                 z3="1.790811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.973643"
                                 y3="-1.350533"
                                 z3="-1.667103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.305489"
                                 y3="0.021227"
                                 z3="1.877535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.701085"
                                 y3="-2.406592"
                                 z3="-1.581988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.56353"
                                 y3="-1.093121"
                                 z3="-1.852486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.747415"
                                 y3="0.100824"
                                 z3="1.415468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.023374"
                                 y3="1.199264"
                                 z3="-2.425767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.929162"
                                 y3="2.536135"
                                 z3="2.021458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.290102"
                                 y3="3.624446"
                                 z3="-1.857813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.221247"
                                 y3="4.302171"
                                 z3="0.377222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4327454 0.1919468 0.1543345</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= 13203 NPrTT= 66179 LenC2= 11543 LenP2D= 36174.</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= 246 RedAO= T EigKep= 6.60D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39.</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">-1222.28834793779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.47712930815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188781370355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.04857703496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.428552273189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.11136476318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062787728226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.93636642616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.825001662975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.84338504459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092981381572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95909260859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115707564000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02680541832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067712809736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02765903794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000853619623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02805756769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000398529750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02808902807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031460373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02809168366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002655598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817491969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083236021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817754809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002628405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817446014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003087955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817777512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003314981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817793366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817793732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817793780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817793785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.02817793789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1223.02817794</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.217730939263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.168126415530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.075560873606e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203536 IEndB=      203536 NGot=   402653184 MDV=   402527051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527051 LenY=   402466094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652544 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 780000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 6.90D+02 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.00D+02 2.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.37D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.55D-04 3.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.75D-07 3.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.09D-11 2.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.36D-15 4.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 558 with 120 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 219.30 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">242.668 8.045 238.015 16.393 12.565 177.216</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">385.546 12.404 528.645 61.174 57.785 421.401</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">PT4673.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T19:18:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-88.29712 -18.76894 -18.76864 -14.03666 -9.96203 -9.95762 -9.93939 -9.93844 -9.93812 -9.93747 -9.92945 -9.92915 -9.92143 -9.91949 -9.91662 -9.91633 -9.91218 -9.89769 -9.89765 -9.89676 -7.88839 -5.90845 -5.90605 -5.90581 -0.97565 -0.88535 -0.84965 -0.81244 -0.77283 -0.76173 -0.70505 -0.70443 -0.68702 -0.67187 -0.63268 -0.62971 -0.62920 -0.57306 -0.56537 -0.56336 -0.54458 -0.51380 -0.49104 -0.48215 -0.45133 -0.44532 -0.44030 -0.43012 -0.42324 -0.40946 -0.40502 -0.40412 -0.39902 -0.39177 -0.38736 -0.38446 -0.37427 -0.36570 -0.34539 -0.34406 -0.34295 -0.33590 -0.33256 -0.33003 -0.31529 -0.30610 -0.30419 -0.29431 -0.27653 -0.26180 -0.25469 -0.25304 -0.24516 -0.24341 -0.23788 -0.23591 -0.20276</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.10961 -0.07898 -0.06396 -0.04837 -0.03829 -0.01908 0.00107 0.01904 0.05999 0.06488 0.07208 0.08339 0.09015 0.09904 0.10155 0.10696 0.10820 0.11627 0.12291 0.13149 0.13271 0.13627 0.14651 0.15070 0.15201 0.15454 0.16134 0.16255 0.16564 0.18699 0.18905 0.19526 0.19753 0.20505 0.20965 0.22249 0.22308 0.22672 0.23437 0.25484 0.25711 0.26443 0.27008 0.27273 0.27687 0.27980 0.29372 0.30149 0.30885 0.31239 0.32210 0.32943 0.33592 0.33860 0.34347 0.35070 0.35254 0.35898 0.36650 0.37316 0.37774 0.37886 0.38154 0.38517 0.38885 0.39394 0.40014 0.40503 0.41025 0.41591 0.42132 0.43347 0.43737 0.44252 0.44780 0.45664 0.46515 0.47009 0.47489 0.48674 0.49215 0.51420 0.53474 0.55469 0.56934 0.58508 0.58874 0.59398 0.60061 0.60746 0.62035 0.62253 0.62721 0.65028 0.65914 0.67626 0.68465 0.69448 0.70688 0.71786 0.73753 0.74708 0.78462 0.80641 0.81489 0.84216 0.85401 0.87779 0.88005 0.89659 0.90095 0.90275 0.93377 0.93887 0.95376 0.95812 0.96768 0.98337 1.02021 1.02653 1.03603 1.04570 1.06842 1.07730 1.08285 1.10287 1.10852 1.12788 1.13863 1.14245 1.15387 1.16519 1.17947 1.22579 1.24369 1.24531 1.28003 1.30930 1.33255 1.38649 1.44858 1.45392 1.47469 1.48390 1.58149 5.07594 5.09277 5.13078 7.40722 22.27306 22.30453 22.51926 22.52674 22.54753 22.55737 22.57648 22.61536 22.61702 22.62134 22.64215 22.65949 22.69489 22.71486 22.75778 22.76824 31.50176 41.43074 41.44323 191.65070</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.953393 -0.530724 -0.516379 -0.541017 0.130555 0.506009 -0.693668 -0.691466 -0.743841 -0.379515 -0.396520 -0.105832 -0.250824 -0.284290 0.367851 -0.328852 -0.376086 -0.211665 -0.196874 -0.242847 0.213951 0.217560 0.223485 0.216288 0.213175 0.226924 0.222392 0.216542 0.219208 0.241679 0.261596 0.280798 0.284239 0.286634 0.290462 0.224989 0.232848 0.228298 0.231526</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N 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="20">0.953393 -0.530724 -0.516379 -0.254383 0.130555 0.506009 -0.038672 -0.035079 -0.085700 -0.137836 -0.134924 -0.105832 0.029974 -0.000051 0.367851 -0.038390 -0.151097 0.021183 0.031423 -0.011322</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.07109255e+00 2.30331439e+00 -7.56547721e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.42667612e+02 8.04514398e+00 2.38015440e+02 1.63930510e+01 1.25645045e+01 1.77216249e+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"
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                        y3="-0.723074"
                        z3="-2.212709"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.735913"
                        y3="-0.866958"
                        z3="-1.339274"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.928724"
                        y3="0.72639"
                        z3="-1.480366"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.870519"
                        y3="-0.693198"
                        z3="1.138426"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.44587"
                        y3="-0.344672"
                        z3="2.151798"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.135062"
                        y3="0.929693"
                        z3="1.092056"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.944384"
                        y3="-1.008546"
                        z3="-1.790495"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.977216"
                        y3="1.364347"
                        z3="1.707897"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.28809"
                        y3="0.120922"
                        z3="-1.896345"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.735633"
                        y3="2.483014"
                        z3="1.603413"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.566961"
                        y3="1.256485"
                        z3="1.81456"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.737036"
                        y3="0.130527"
                        z3="-1.482371"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.097424"
                        y3="-1.055838"
                        z3="2.369666"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.97645"
                        y3="-2.292255"
                        z3="-2.117827"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.422037"
                        y3="-3.46658"
                        z3="1.771188"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.339904"
                        y3="-4.094546"
                        z3="-0.483785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19NO2S/c1-16(2,3)13-9-11-15(12-10-13)20(18,19)17-14-7-5-4-6-8-14/h4-12,17H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,20,18,19,16,17,10,11,13,14,6,15,12,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:39SO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s4;s15;s15;s16;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
