<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000059185</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.7675"
                        y3="-0.2301"
                        z3="-0.5351"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1089"
                        y3="-0.9916"
                        z3="0.2514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.7702"
                        y3="-2.4631"
                        z3="-0.3600"/>
                  <atom elementType="N" id="a4" x3="2.5362" y3="2.1856" z3="0.3636"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.3730"
                        y3="0.1427"
                        z3="0.2253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.0986"
                        y3="1.2273"
                        z3="-0.5630"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2181"
                        y3="-1.5050"
                        z3="0.6223"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8470"
                        y3="-2.0436"
                        z3="0.2452"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.4490"
                        y3="1.5476"
                        z3="0.0611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2817"
                        y3="-0.1584"
                        z3="-0.0267"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3850"
                        y3="-1.3408"
                        z3="-0.0710"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6164"
                        y3="-0.3001"
                        z3="-0.3202"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7756"
                        y3="1.0696"
                        z3="0.3058"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.4314"
                        y3="0.8256"
                        z3="-0.2713"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8478"
                        y3="2.0342"
                        z3="0.0728"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.2090"
                        y3="0.4746"
                        z3="1.2559"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.9755"
                        y3="-0.7715"
                        z3="0.2475"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.4981"
                        y3="2.1446"
                        z3="-0.5927"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.2578"
                        y3="0.9049"
                        z3="-1.5992"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.1701"
                        y3="-1.0561"
                        z3="1.6199"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9446"
                        y3="-2.3232"
                        z3="0.6375"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8788"
                        y3="-2.5114"
                        z3="-0.7468"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.5494"
                        y3="-2.8040"
                        z3="0.9772"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.3312"
                        y3="1.9070"
                        z3="1.0884"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.9573"
                        y3="2.3271"
                        z3="-0.5152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.0934"
                        y3="0.6628"
                        z3="0.0777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.0501"
                        y3="-1.2586"
                        z3="-0.5875"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.7340"
                        y3="1.2493"
                        z3="0.5476"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.4899"
                        y3="0.7591"
                        z3="-0.4955"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.4401"
                        y3="2.9418"
                        z3="0.1251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/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-31927.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=000059185.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000059185</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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="30">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 7 8 11 11 13 15 6 16 17 9 18 19 8 20 21 22 23 24 25 26 11 12 13 14 27 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8152 1.8074 1.4214 1.3617 1.2213 1.3518 1.352 1.5246 1.0951 1.0951 1.5217 1.0968 1.0968 1.5206 1.095 1.0943 1.0972 1.0966 1.0947 1.0946 1.0947 1.4846 1.3739 1.3692 1.3906 1.0855 1.0843 1.3855 1.084 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 8 13 1 1 1 6 6 16 5 5 5 9 9 18 1 1 1 8 8 20 2 2 2 7 7 22 6 6 6 24 24 25 11 11 12 2 2 3 10 10 14 4 4 10 12 12 15 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 11 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 12 13 13 3 10 10 14 27 27 10 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">98.3646 116.0642 116.3735 110.5162 108.9072 108.8847 110.016 110.0309 108.4413 111.1024 110.3907 110.3931 108.7194 108.6947 107.4413 111.4151 107.912 109.5416 109.367 109.7085 108.8426 110.0687 109.8142 109.1335 110.4318 108.9513 108.4043 111.0069 110.2463 111.0061 108.0744 108.3286 108.0723 119.8834 119.8872 120.2293 125.9633 110.7757 123.261 118.5772 122.1284 119.2944 122.8778 113.2132 123.9091 117.9044 121.0201 121.0755 124.0379 115.1853 120.7768</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 7 7 5 5 5 11 11 11 8 8 15 15 13 13 1 1 1 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 12 12 13 13 11 11 13 13 11 11 12 12 10 10 27 27 12 12 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">5 5 5 7 7 7 8 8 8 11 11 13 13 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">6 16 17 8 20 21 7 22 23 3 10 10 28 14 30 9 18 19 9 18 19 9 18 19 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 23 2 3 2 3 14 27 14 27 4 28 4 28 15 29 15 29 4 30 4 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-179.9992 59.0382 -59.0326 -179.996 -59.9216 58.4305 -179.9956 -58.2145 60.4848 -0.0042 -179.936 -0.014 -179.9821 0.0019 -179.9977 179.8361 -59.4702 59.1719 -59.8631 60.8306 179.4727 59.5536 -179.7527 -61.1106 60.2671 179.9938 -60.2826 -61.4076 58.3191 178.0427 -178.0716 -58.345 61.3787 59.7799 -61.6333 179.4104 -59.4319 179.1549 60.1985 -178.7436 59.8432 -59.1132 179.9397 0.0057 -0.0949 179.9711 179.9543 -0.0323 -0.0109 -179.9975 -179.9464 0.0183 0.0189 179.9836 -0.0004 -179.9959 179.9866 -0.0089 0.0051 -179.9953 -179.9995 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">153</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 38585 LenC2= 6624 LenP2D= 20992.</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= 188 RedAO= T EigKep= 1.31D-03 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 8 out of a maximum of 153</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="84">0.00203 0.00235 0.00371 0.00458 0.00479 0.00942 0.01389 0.01973 0.02203 0.02243 0.02273 0.02292 0.02322 0.02337 0.02445 0.02455 0.03698 0.04867 0.04940 0.04978 0.05189 0.05478 0.05551 0.05563 0.05618 0.05815 0.06018 0.08257 0.10517 0.11156 0.11378 0.12146 0.13518 0.13626 0.13768 0.15674 0.16000 0.16006 0.16014 0.16028 0.16058 0.16084 0.19829 0.21562 0.21980 0.22011 0.22171 0.22745 0.23318 0.23572 0.24805 0.25073 0.25101 0.25274 0.25575 0.28233 0.29946 0.30324 0.30524 0.33969 0.34027 0.34052 0.34099 0.34205 0.34239 0.34258 0.34282 0.34306 0.34374 0.34627 0.35177 0.35362 0.35494 0.35513 0.35682 0.39623 0.44448 0.46264 0.48686 0.51163 0.51509 0.53969 0.55201 0.94507</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.34438589D-08.</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">0.00158521 0.00000346 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">3.58904 3.58172 2.81594 2.63572 2.37403 2.57890 2.58506 2.90740 2.08835 2.08934 2.92106 2.09179 2.09232 2.87508 2.08426 2.08833 2.08752 2.09042 2.09022 2.08802 2.09030 2.81768 2.67949 2.68480 2.66280 2.06895 2.06724 2.67518 2.06756 2.07131 1.71403 2.02416 2.04802 1.91278 1.88649 1.88807 1.93368 1.93771 1.90382 1.94989 1.90717 1.90939 1.91628 1.91560 1.86347 1.93498 1.90670 1.88027 1.93584 1.89720 1.90783 1.86910 1.89846 1.89308 1.95895 1.94600 1.89659 1.94045 1.93376 1.94170 1.88132 1.88264 1.88148 2.07078 2.14221 2.07018 2.14809 1.95242 2.18267 2.07352 2.07858 2.13109 2.14884 2.03459 2.09975 2.06954 2.11498 2.09867 2.15626 2.01820 2.10872 3.11396 1.00490 -1.05429 2.77452 -1.37011 0.70062 3.13602 -1.02632 1.03366 -0.02962 3.11429 0.00224 -3.13507 0.00272 -3.13991 -3.14001 -1.01594 1.01846 -1.05978 1.06428 3.09869 1.05848 -3.10064 -1.06623 1.04681 3.13853 -1.05190 -1.07199 1.01973 3.11248 -3.11524 -1.02352 1.06923 1.11935 -0.96295 -3.09552 -1.00219 -3.08449 1.06613 -3.10018 1.10070 -1.03187 3.10280 -0.03642 -0.04425 3.09972 3.14057 -0.00023 0.00420 -3.13659 3.14133 -0.00469 -0.00571 3.13145 0.00032 -3.14152 3.14110 -0.00075 -0.00400 3.13868 3.13785 -0.00266</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">-0.00001 0.00001 0.00001 -0.00002 0.00009 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00007 -0.00005 0.00006 -0.00008 -0.00006 0.00007 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00010 -0.00004 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00001 0.00000 -0.00006 0.00012 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00011 0.00014 -0.00001 0.00007 -0.00007 -0.00002 0.00000 -0.00001 -0.00006 -0.00001 -0.00003 0.00010 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00006 -0.00004 -0.00002 0.00000 0.00009 -0.00009 -0.00002 -0.00005 0.00007 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00048 0.00046 0.00043 -0.00178 -0.00167 -0.00162 -0.00021 -0.00023 -0.00015 0.00000 0.00009 -0.00004 0.00003 -0.00002 -0.00003 0.00021 0.00020 0.00020 0.00031 0.00030 0.00030 0.00023 0.00022 0.00022 -0.00011 -0.00010 -0.00010 -0.00013 -0.00012 -0.00013 -0.00009 -0.00008 -0.00009 -0.00065 -0.00064 -0.00074 -0.00080 -0.00079 -0.00089 -0.00077 -0.00076 -0.00086 0.00022 0.00030 0.00025 0.00033 -0.00002 -0.00001 -0.00005 -0.00004 0.00005 -0.00003 0.00008 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00005 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">0.00001 0.00009 0.00005 -0.00002 0.00010 -0.00002 0.00001 0.00011 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00006 -0.00003 0.00005 0.00001 0.00000 0.00002 -0.00007 0.00008 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00034 -0.00005 -0.00005 -0.00002 0.00023 -0.00008 0.00001 -0.00009 -0.00004 0.00002 0.00000 -0.00015 -0.00001 0.00011 0.00003 0.00004 0.00019 -0.00003 0.00005 -0.00023 -0.00003 -0.00006 -0.00014 0.00003 -0.00011 0.00017 0.00010 -0.00003 0.00003 -0.00006 0.00002 0.00002 0.00002 -0.00007 0.00007 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00011 0.00014 0.00002 0.00010 -0.00013 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00001 -0.00053 -0.00067 -0.00070 -0.00043 -0.00021 -0.00016 -0.00065 -0.00089 -0.00084 0.00005 0.00006 0.00013 -0.00013 -0.00007 -0.00008 0.00040 0.00040 0.00035 0.00067 0.00068 0.00063 0.00056 0.00056 0.00051 0.00004 0.00006 0.00007 0.00003 0.00005 0.00006 -0.00006 -0.00004 -0.00003 -0.00059 -0.00032 -0.00049 -0.00089 -0.00062 -0.00079 -0.00074 -0.00047 -0.00065 0.00043 0.00043 0.00051 0.00051 0.00009 0.00006 0.00001 -0.00002 -0.00018 0.00009 -0.00010 0.00017 0.00004 -0.00001 0.00007 0.00002 -0.00001 -0.00001 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00007 0.00003 0.00011 -0.00011 0.00004 0.00005 0.00002 0.00011 0.00001 0.00004 0.00002 0.00004 0.00000 0.00004 -0.00003 0.00006 -0.00004 0.00003 0.00002 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00041 -0.00003 -0.00005 -0.00007 0.00035 -0.00006 -0.00002 -0.00011 -0.00008 0.00004 0.00003 -0.00014 -0.00004 0.00010 0.00001 -0.00007 0.00033 -0.00004 0.00013 -0.00030 -0.00005 -0.00005 -0.00015 -0.00003 -0.00012 0.00014 0.00020 -0.00002 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00008 0.00005 0.00003 0.00009 -0.00006 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00003 0.00005 0.00006 -0.00005 -0.00001 -0.00006 -0.00021 -0.00027 -0.00221 -0.00188 -0.00178 -0.00086 -0.00112 -0.00098 0.00006 0.00014 0.00008 -0.00010 -0.00009 -0.00010 0.00060 0.00060 0.00055 0.00098 0.00097 0.00092 0.00079 0.00079 0.00074 -0.00007 -0.00004 -0.00003 -0.00010 -0.00007 -0.00007 -0.00016 -0.00012 -0.00012 -0.00124 -0.00095 -0.00123 -0.00169 -0.00140 -0.00168 -0.00151 -0.00123 -0.00151 0.00064 0.00073 0.00075 0.00084 0.00006 0.00005 -0.00004 -0.00006 -0.00013 0.00006 -0.00002 0.00017 0.00004 -0.00001 0.00005 0.00001 0.00003 0.00004 0.00007 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">3.58897 3.58175 2.81605 2.63562 2.37408 2.57895 2.58509 2.90752 2.08836 2.08938 2.92108 2.09182 2.09232 2.87511 2.08422 2.08838 2.08748 2.09045 2.09024 2.08803 2.09031 2.81771 2.67952 2.68483 2.66281 2.06897 2.06724 2.67520 2.06756 2.07132 1.71444 2.02413 2.04797 1.91271 1.88684 1.88802 1.93366 1.93759 1.90374 1.94993 1.90720 1.90924 1.91624 1.91570 1.86348 1.93491 1.90702 1.88023 1.93596 1.89690 1.90778 1.86904 1.89832 1.89304 1.95883 1.94615 1.89679 1.94043 1.93380 1.94165 1.88134 1.88265 1.88149 2.07070 2.14227 2.07020 2.14818 1.95236 2.18264 2.07350 2.07856 2.13113 2.14884 2.03464 2.09970 2.06953 2.11495 2.09871 2.15631 2.01816 2.10871 3.11390 1.00469 -1.05457 2.77230 -1.37199 0.69884 3.13515 -1.02744 1.03268 -0.02956 3.11444 0.00232 -3.13517 0.00263 -3.14002 -3.13940 -1.01535 1.01901 -1.05880 1.06526 3.09961 1.05928 -3.09985 -1.06550 1.04673 3.13850 -1.05193 -1.07210 1.01966 3.11242 -3.11540 -1.02364 1.06911 1.11811 -0.96390 -3.09675 -1.00387 -3.08589 1.06444 -3.10170 1.09947 -1.03338 3.10344 -0.03569 -0.04350 3.10055 3.14063 -0.00018 0.00416 -3.13665 3.14121 -0.00463 -0.00573 3.13162 0.00036 -3.14153 3.14115 -0.00074 -0.00397 3.13873 3.13792 -0.00257</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">0.000085 0.000013 0.006656 0.001586</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">-1.155556e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 7 8 11 11 13 15 6 16 17 9 18 19 8 20 21 22 23 24 25 26 11 12 13 14 27 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8992 1.8954 1.4901 1.3948 1.2563 1.3647 1.368 1.5385 1.1051 1.1056 1.5458 1.1069 1.1072 1.5214 1.1029 1.1051 1.1047 1.1062 1.1061 1.1049 1.1061 1.4911 1.4179 1.4207 1.4091 1.0948 1.0939 1.4156 1.0941 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 8 13 1 1 1 6 6 16 5 5 5 9 9 18 1 1 1 8 8 20 2 2 2 7 7 22 6 6 6 24 24 25 11 11 12 2 2 3 10 10 14 4 4 10 12 12 15 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 11 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 12 13 13 3 10 10 14 27 27 10 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">98.2066 115.9759 117.3431 109.5943 108.0879 108.1787 110.7917 111.0225 109.0806 111.7205 109.2729 109.3999 109.7948 109.7555 106.7691 110.8663 109.2457 107.7318 110.9154 108.7015 109.3106 107.0913 108.774 108.4653 112.2393 111.4977 108.6668 111.1795 110.7963 111.2514 107.7919 107.8671 107.8007 118.6471 122.7399 118.6123 123.0765 111.8654 125.058 118.8038 119.0939 122.1023 123.1192 116.5735 120.3069 118.576 121.1793 120.2446 123.5445 115.6346 120.8208</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">7 7 7 5 5 5 11 11 11 8 8 15 15 13 13 1 1 1 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 12 12 13 13 11 11 13 13 11 11 12 12 10 10 27 27 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 5 5 7 7 7 8 8 8 11 11 13 13 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">6 16 17 8 20 21 7 22 23 3 10 10 28 14 30 9 18 19 9 18 19 9 18 19 24 25 26 24 25 26 24 25 26 2 22 23 2 22 23 2 22 23 2 3 2 3 14 27 14 27 4 28 4 28 15 29 15 29 4 30 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">178.4167 57.5765 -60.4066 158.968 -78.5017 40.1425 179.6805 -58.8039 59.2243 -1.697 178.4359 0.1284 -179.6266 0.1557 -179.9037 -179.9092 -58.2092 58.3535 -60.721 60.9789 177.5417 60.6465 -177.6535 -61.0908 59.9777 179.8248 -60.2694 -61.4207 58.4264 178.3322 -178.4904 -58.6432 61.2625 64.134 -55.173 -177.3604 -57.421 -176.7281 61.0846 -177.6274 63.0655 -59.1218 177.7772 -2.0867 -2.5354 177.6006 179.9414 -0.0132 0.2409 -179.7137 179.9852 -0.2686 -0.3273 179.4189 0.0184 -179.9961 179.9716 -0.043 -0.229 179.8333 179.7854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.7675"
                                 y3="-0.2301"
                                 z3="-0.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.1089"
                                 y3="-0.9916"
                                 z3="0.2514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.7702"
                                 y3="-2.4631"
                                 z3="-0.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="2.5362" y3="2.1856" z3="0.3636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.3730"
                                 y3="0.1427"
                                 z3="0.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.0986"
                                 y3="1.2273"
                                 z3="-0.5630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.2181"
                                 y3="-1.5050"
                                 z3="0.6223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8470"
                                 y3="-2.0436"
                                 z3="0.2452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.4490"
                                 y3="1.5476"
                                 z3="0.0611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2817"
                                 y3="-0.1584"
                                 z3="-0.0267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3850"
                                 y3="-1.3408"
                                 z3="-0.0710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.6164"
                                 y3="-0.3001"
                                 z3="-0.3202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7756"
                                 y3="1.0696"
                                 z3="0.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.4314"
                                 y3="0.8256"
                                 z3="-0.2713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.8478"
                                 y3="2.0342"
                                 z3="0.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.2090"
                                 y3="0.4746"
                                 z3="1.2559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.9755"
                                 y3="-0.7715"
                                 z3="0.2475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.4981"
                                 y3="2.1446"
                                 z3="-0.5927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.2578"
                                 y3="0.9049"
                                 z3="-1.5992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.1701"
                                 y3="-1.0561"
                                 z3="1.6199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9446"
                                 y3="-2.3232"
                                 z3="0.6375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.8788"
                                 y3="-2.5114"
                                 z3="-0.7468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.5494"
                                 y3="-2.8040"
                                 z3="0.9772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.3312"
                                 y3="1.9070"
                                 z3="1.0884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.9573"
                                 y3="2.3271"
                                 z3="-0.5152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.0934"
                                 y3="0.6628"
                                 z3="0.0777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.0501"
                                 y3="-1.2586"
                                 z3="-0.5875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.7340"
                                 y3="1.2493"
                                 z3="0.5476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.4899"
                                 y3="0.7591"
                                 z3="-0.4955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.4401"
                                 y3="2.9418"
                                 z3="0.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0376064 0.2010182 0.1728147</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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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="188">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3676 -1.0632 1.1741</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.3325 -103.2454 -97.7590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6577 -5.2805 -4.1760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7798 -12.1331 -6.6467 4.6577 -5.2805 -4.1760</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.5192 -2.7623 10.5454 9.8797 22.3794 -3.6713 34.8377 -2.9709 4.7916 0.1055</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6177.0664 -1346.8366 -215.5445 95.5766 -56.9522 75.0018 -30.7096 -19.8884 1.9352 -1312.1566 -1215.5741 -248.0857 -27.4201 -6.2460 -8.7024</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="-2.748457"
                                 y3="0.102493"
                                 z3="-0.287975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.170883"
                                 y3="-0.884607"
                                 z3="0.350675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.698348"
                                 y3="-2.430105"
                                 z3="-0.494592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.930971"
                                 y3="2.206721"
                                 z3="0.42583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.569544"
                                 y3="0.141066"
                                 z3="0.249856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.305968"
                                 y3="1.263231"
                                 z3="-0.502145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.164429"
                                 y3="-1.308025"
                                 z3="0.835304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
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                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.796135"
                                 y3="1.340049"
                                 z3="-0.098584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.267683"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.38458"
                                 z3="-0.41966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.045584"
                                 y3="1.169685"
                                 z3="0.370756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.677183"
                                 y3="0.678548"
                                 z3="-0.368515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.223777"
                                 y3="1.949233"
                                 z3="0.060238">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="-4.601483"
                                 y3="0.313464"
                                 z3="1.340969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.016118"
                                 y3="-0.845414"
                                 z3="0.026585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.810306"
                                 y3="2.230376"
                                 z3="-0.291827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.221959"
                                 y3="1.091729"
                                 z3="-1.592759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.014595"
                                 y3="-0.920783"
                                 z3="1.857103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.957225"
                                 y3="-2.077782"
                                 z3="0.848819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.994643"
                                 y3="-2.277601"
                                 z3="-0.745432">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
                                 x3="-0.561083"
                                 y3="-2.789207"
                                 z3="0.920845">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="-6.90729"
                                 y3="1.538039"
                                 z3="0.983956">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-7.309119"
                                 y3="2.1521"
                                 z3="-0.644746">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a26"
                                 x3="-7.322477"
                                 y3="0.394215"
                                 z3="-0.326401">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="4.041669"
                                 y3="-1.390274"
                                 z3="-0.742735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.014001"
                                 y3="1.391084"
                                 z3="0.659748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.723943"
                                 y3="0.533764"
                                 z3="-0.652054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.911142"
                                 y3="2.801154"
                                 z3="0.116537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.147187 0.000000 5.121603 2.331565 0.000000 6.098623 4.144882 4.885355 0.000000 1.899239 4.851166 6.815541 7.781749 0.000000 2.816743 5.944443 7.918411 8.342570 1.538532 0.000000 1.895365 2.422360 4.236595 6.203565 2.868308 4.274271 0.000000 2.821594 1.490133 2.748301 5.632893 4.228322 5.513824 1.521425 0.000000 4.236875 7.327364 9.301996 9.779710 2.552779 1.545756 5.416378 6.768315 0.000000 5.169433 2.391161 2.439963 2.449410 6.990616 7.855532 4.801052 3.766922 9.323966 0.000000 4.406118 1.394764 1.256284 3.818870 6.177242 7.211665 3.718455 2.446732 8.634221 1.491052 0.000000 6.521778 3.698723 2.900786 2.847226 8.366730 9.208746 6.119870 4.943913 10.694766 1.417925 2.502178 0.000000 4.955366 2.781191 3.718587 1.364693 6.695714 7.403784 4.907042 4.269786 8.855806 1.420736 2.555990 2.440986 0.000000 7.448387 4.823633 4.307328 2.452663 9.282954 10.001151 7.225186 6.182011 11.495542 2.433384 3.791278 1.409093 2.777239 0.000000 7.221063 4.953883 5.085688 1.367957 8.979305 9.570941 7.212464 6.422156 11.037880 2.769403 4.260451 2.428556 2.334233 1.415643 0.000000 2.476221 5.019116 7.112266 7.820471 1.105110 2.189846 2.970547 4.465870 2.818278 7.160122 6.403678 8.567227 6.771847 9.441889 9.066489 0.000000 2.477854 5.197263 6.918593 8.522391 1.105631 2.193160 3.000028 4.280076 2.821414 7.459147 6.465990 8.793322 7.351647 9.820319 9.653333 1.800701 0.000000 2.962959 5.910006 8.007733 7.774507 2.171775 1.106926 4.559756 5.752672 2.184844 7.603132 7.160755 8.955322 6.969025 9.613871 9.045311 2.526694 3.099069 0.000000 2.966355 6.063463 7.842190 8.472790 2.173623 1.107207 4.582881 5.615678 2.184548 7.884390 7.219124 9.171664 7.528522 9.983111 9.627546 3.097974 2.533213 1.777189 0.000000 2.487369 2.654608 4.646985 6.023990 3.199769 4.600989 1.102940 2.174694 5.639078 4.876717 3.979953 6.224568 4.802534 7.231261 7.098098 2.912344 3.516477 4.729028 5.122395 0.000000 2.467688 3.384800 4.858318 7.294295 2.807421 4.301635 1.105095 2.148059 5.226507 5.774470 4.565358 7.036581 5.983534 8.207524 8.270762 2.943442 2.536501 4.826511 4.597404 1.801064 0.000000 2.991651 2.121399 2.708945 6.073833 4.429499 5.584281 2.192534 1.104667 6.867541 4.080502 2.709645 5.122218 4.729973 6.407067 6.763663 4.906728 4.338137 5.923420 5.471796 3.107161 2.536394 0.000000 3.822012 2.118577 2.690250 6.115454 5.010437 6.400084 2.184476 1.106201 7.547574 4.094355 2.708524 5.118317 4.771806 6.413050 6.788840 5.111545 4.942203 6.687502 6.565336 2.545640 2.500562 1.796161 0.000000 4.579792 7.508048 9.591105 9.876742 2.820549 2.201874 5.533255 6.984525 1.106096 9.521955 8.867555 10.923593 8.981406 11.694782 11.176895 2.635108 3.189661 2.550352 3.111108 5.544967 5.356812 7.246330 7.681366 0.000000 5.012765 8.134057 10.107107 10.296045 3.514235 2.196142 6.374233 7.671135 1.104931 10.003470 9.404876 11.352224 9.460806 12.079698 11.556203 3.828177 3.833227 2.524825 2.525737 6.613157 6.249930 7.713948 8.509029 1.786395 0.000000 4.583474 7.631792 9.454119 10.439551 2.823969 2.202813 5.554515 6.873350 1.106137 9.750683 8.916582 11.103988 9.425919 12.003103 11.656910 3.192249 2.642077 3.111862 2.549973 5.888167 5.152410 6.881546 7.576691 1.788225 1.786529 0.000000 6.967135 4.053915 2.575650 3.941772 8.802455 9.719942 6.404110 5.065572 11.194980 2.172299 2.688236 1.094843 3.431852 2.196348 3.439511 9.052547 9.106713 9.574439 9.627963 6.607413 7.210425 5.113882 5.090170 11.464562 11.891105 11.510931 0.000000 4.088366 2.446455 4.049977 2.096367 5.736421 6.427157 4.173539 3.846535 7.847032 2.187185 2.796381 3.438671 1.093936 3.870909 3.312643 5.758384 6.462597 5.960911 6.637063 3.993843 5.276307 4.412305 4.474806 7.929285 8.459029 8.453586 4.343924 0.000000 8.491179 5.818396 5.001473 3.429477 10.340383 11.055023 8.235948 7.119154 12.558216 3.437266 4.684950 2.186077 3.870512 1.094104 2.182066 10.518322 10.849498 10.676079 11.000410 8.264173 9.188878 7.283673 7.281326 12.776273 13.133155 13.051230 2.557380 4.963807 0.000000 8.131167 6.009136 6.169408 2.090476 9.847703 10.350716 8.213750 7.487280 11.800061 3.864895 5.355907 3.431605 3.307226 2.189856 1.096089 9.908475 10.576202 9.746749 10.417465 8.052840 9.287166 7.836776 7.864115 11.917350 12.261142 12.476017 4.366052 4.179843 2.528327 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1035076 0.1821235 0.1605929</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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 38585 LenC2= 6515 LenP2D= 20527.</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= 188 RedAO= T EigKep= 1.44D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30.</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">-1030.21091101556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.20304578198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007865233576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.38624332369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183197541705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.35840168824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027841635448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.49559113953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137189451289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50388150631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008290366778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50434513011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000463623803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50452741805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182287936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50453680260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009384549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463104519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094242592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463092749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463123393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463131904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463135683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463135867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463135876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50463135877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1030.50463136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.027582596261e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.494629642705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.399792236563e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161327075.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127274 IEndB=      127274 NGot=  4160749568 MDV=  4002798034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4002798034 LenY=  4002762249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.38071591e-01 -4.18309306e-01 4.61936108e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">16 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014567259 0.016044088 -0.033699664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003283328 0.020947636 0.005493702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007737714 -0.049901442 -0.010921278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536268 0.012522886 0.002815698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013989705 0.003452642 0.005351400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244158 0.000809081 -0.000863484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011827197 -0.007190939 0.015030428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025766326 -0.023533127 0.000677550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004335375 0.002162772 0.000680536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026181324 -0.032286854 -0.000860821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015832463 0.039414484 0.004062155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030005285 -0.011743846 -0.008231817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016489624 0.039298676 0.010723057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013188770 -0.007123005 -0.003972837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004017385 0.021990317 0.003346246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053954 0.002144550 0.007438755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005306154 -0.005849701 0.001052744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005870545 0.003860143 -0.001279340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001984745 -0.002424744 -0.006429264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021690 0.000030442 0.008160274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416788 -0.007150090 0.000650182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000842727 -0.003860751 -0.005201656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998332 -0.006832820 0.002634273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000542619 0.002395721 0.006999762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004508873 0.004750001 -0.002404931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005227198 -0.005257074 0.000858407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540916 -0.007676473 -0.000969353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007075101 -0.006039060 -0.000138657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006488587 0.000497530 -0.001218725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005007103 0.006548956 0.000216657</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049901442</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012923162</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52370584764</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372590927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020061623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372593463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372621461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372626209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372627591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372627659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372627668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52372627668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1030.52372628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026351914825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.442650505011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.374666241884e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161327075.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127274 IEndB=      127274 NGot=  4160749568 MDV=  4002798034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4002798034 LenY=  4002762249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-88.071993 -18.814733 -18.767816 -14.010099 -10.038772 -9.969637 -9.950868 -9.949004 -9.941919 -9.937447 -9.935672 -9.930046 -9.924319 -9.902745 -9.890334 -7.672692 -5.696235 -5.691728 -5.681141 -1.016524 -0.938458 -0.876066 -0.756401 -0.744608 -0.722263 -0.708616 -0.662087 -0.617862 -0.591195 -0.580566 -0.550601 -0.527625 -0.517271 -0.492874 -0.461825 -0.445728 -0.442027 -0.422596 -0.410590 -0.404708 -0.394662 -0.388128 -0.375911 -0.369300 -0.365087 -0.364935 -0.352585 -0.347030 -0.338789 -0.316854 -0.310086 -0.295004 -0.294380 -0.275501 -0.269864 -0.262386 -0.252342 -0.240211 -0.209157 -0.185650 -0.099918 -0.069528 -0.012835 -0.000504 0.016614 0.056279 0.081293 0.086574 0.090542 0.099658 0.101618 0.119276 0.124481 0.132599 0.141197 0.141509 0.151285 0.158393 0.163776 0.166557 0.171757 0.176463 0.177577 0.187141 0.189241 0.201669 0.209716 0.213694 0.224489 0.227500 0.239956 0.256953 0.263898 0.266947 0.271926 0.273759 0.279109 0.285597 0.302975 0.303260 0.311095 0.318667 0.323491 0.325981 0.337965 0.343523 0.344524 0.360661 0.366095 0.377709 0.379887 0.390081 0.398157 0.410750 0.417731 0.437566 0.450558 0.456223 0.457105 0.465496 0.470664 0.492667 0.539155 0.552835 0.569033 0.594005 0.614559 0.614972 0.621900 0.641765 0.657626 0.678790 0.713434 0.723360 0.755031 0.768801 0.805579 0.827193 0.839967 0.852579 0.874810 0.886350 0.893197 0.921016 0.927330 0.934125 0.953542 0.979023 0.991081 1.025804 1.036565 1.047581 1.073154 1.079449 1.083590 1.094932 1.110320 1.115871 1.141850 1.179209 1.192361 1.240535 1.285470 1.299423 1.343528 1.355116 1.465782 1.662923 1.760210 5.159142 5.161835 5.294686 7.377753 22.280170 22.452310 22.472112 22.509046 22.545145 22.586232 22.597988 22.611473 22.640527 22.646578 22.710693 31.505245 41.506386 41.548775 191.614182</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T20:19:11.000+02:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">0.74106 1.22734 0.97782 1.00884 1.07167 0.88749 1.79091 1.80075 1.80304 0.21231 0.21107 0.21073 0.60030 0.72311 0.75231 0.40165 0.67272 0.73387 1.13240 0.85926 0.95059 0.90286 0.99960 1.17538 1.24105 0.18090 0.38188 0.44840 1.13254 0.85915 0.97570 0.86167 1.27746 1.06721 1.02915 0.44466 0.23812 0.36926 1.15982 0.83028 0.89556 0.74663 0.93989 1.12298 0.84377 -0.06699 0.24717 0.28220 1.17438 0.81423 0.72030 0.76190 0.78715 0.91893 0.91901 0.11447 0.19874 0.21773 1.17429 0.81431 0.72378 0.61025 0.85898 0.88896 0.90798 0.06408 0.13432 0.16076 1.17431 0.81420 0.71530 0.78455 0.89394 0.85928 0.89705 0.11530 0.17649 0.21537 1.17443 0.81416 0.74768 0.61236 0.77730 0.82103 0.98163 0.01584 0.09061 0.19855 1.17426 0.81438 0.72550 0.68342 0.86380 0.92024 0.91564 0.13340 0.22425 0.21492 1.17433 0.81393 0.75534 0.45926 0.90573 0.90036 0.81068 -0.11493 -0.11666 0.19742 1.17460 0.81387 0.80545 0.23150 0.82177 0.88770 0.74417 0.06531 0.08435 0.15731 1.17443 0.81403 0.76120 0.53584 0.90763 0.94995 0.73781 0.02744 0.15042 0.20222 1.17444 0.81400 0.76620 0.56793 0.94941 0.87560 0.74818 0.17375 0.14854 0.19792 1.17440 0.81416 0.75761 0.50526 0.93751 0.90308 0.77339 0.15667 -0.06703 0.22524 1.17447 0.81418 0.77328 0.49766 0.87939 0.94098 0.74773 0.11127 0.16913 0.20833 0.51110 0.24376 0.51107 0.24643 0.51169 0.26918 0.51206 0.27149 0.50867 0.22290 0.50716 0.24923 0.50897 0.24372 0.51064 0.25141 0.51035 0.27963 0.51043 0.26551 0.51040 0.28031 0.50921 0.21235 0.51159 0.20102 0.51279 0.24937 0.51549 0.23761</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.173013 -0.272323 -0.254913 -0.001306 -0.626847 -0.337725 -0.645789 -0.233576 -0.669823 0.214542 0.213963 -0.260977 -0.415966 -0.180288 -0.316429 0.245140 0.242501 0.219129 0.216448 0.268422 0.243609 0.247303 0.237955 0.210020 0.224059 0.209297 0.278441 0.287382 0.237842 0.246895</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">-5.98913552e-01 -5.20409749e-01 3.60539735e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5223 -1.3227 0.9164</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2151</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.0956 -103.9096 -97.8754</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2813 -5.4817 -4.7128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.1979 -13.6160 -7.5819 4.2813 -5.4817 -4.7128</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">139.0463 -19.3686 1.7365 3.9811 13.2641 -12.2329 26.4500 -8.1341 2.1216 -2.1341</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6678.3191 -1263.0225 -226.2437 96.2723 -59.6059 66.4257 -33.4783 8.8765 5.4008 -1412.8402 -1327.4937 -238.4910 -20.5626 2.8759 -2.4763</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1030.5237263</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.141E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.285E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.7601292,-10.1231957,-5.6369335,3.1830091,-4.0754804,-3.5038447</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5989136 -0.5204097 0.3605397</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.74845717"
                        y3="0.10249272"
                        z3="-0.28797544">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030594 -0.000012976 -0.000007616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026732 0.000023902 -0.000030960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026098 -0.000080826 -0.000020530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002580 0.000011668 0.000011264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000059182 0.000012039 0.000015831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000032124 0.000019455 -0.000021796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035463 0.000067563 0.000017326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000020154 -0.000042654 0.000001766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005226 0.000017132 0.000007309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000061504 -0.000026808 0.000010501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028745 0.000074132 0.000025585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000054899 -0.000005171 -0.000016286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007425 0.000041356 0.000006772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002121 -0.000005900 -0.000001839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001468 -0.000012677 0.000000916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026590 -0.000007478 0.000003979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003535 -0.000008130 -0.000010421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004942 0.000012246 0.000002693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011821 -0.000009357 0.000004301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005866 -0.000024282 0.000002664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004003 -0.000025251 -0.000010950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005070 0.000017506 -0.000000225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013226 -0.000008549 0.000002043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001890 0.000003167 0.000006850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002027 0.000005568 0.000001183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004636 -0.000002021 -0.000002641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013908 -0.000012127 -0.000000794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005603 -0.000017640 0.000001280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002856 -0.000005253 -0.000000151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001945 0.000001368 0.000001943</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.17088262"
                        y3="-0.88460711"
                        z3="0.35067534"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.69834842"
                        y3="-2.43010508"
                        z3="-0.49459248"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.93097103"
                        y3="2.20672142"
                        z3="0.42582967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.56954364"
                        y3="0.1410657"
                        z3="0.24985639"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.30596765"
                        y3="1.26323055"
                        z3="-0.50214503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.16442901"
                        y3="-1.30802492"
                        z3="0.83530449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.88576137"
                        y3="-1.93403945"
                        z3="0.29878927"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.79613521"
                        y3="1.34004918"
                        z3="-0.09858438"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.40934373"
                        y3="-0.14055102"
                        z3="-0.04088763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43487324"
                        y3="-1.26768305"
                        z3="-0.09759727"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.75377365"
                        y3="-0.38457972"
                        z3="-0.41966009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.04558379"
                        y3="1.16968525"
                        z3="0.37075632"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.67718345"
                        y3="0.67854812"
                        z3="-0.368515"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.22377694"
                        y3="1.94923293"
                        z3="0.06023761"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.60148252"
                        y3="0.31346371"
                        z3="1.34096871"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.01611807"
                        y3="-0.84541407"
                        z3="0.02658541"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.81030622"
                        y3="2.23037635"
                        z3="-0.2918267"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.22195905"
                        y3="1.09172916"
                        z3="-1.5927586"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.01459516"
                        y3="-0.92078303"
                        z3="1.85710255"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9572251"
                        y3="-2.0777818"
                        z3="0.84881918"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.99464315"
                        y3="-2.27760128"
                        z3="-0.74543249"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.56108306"
                        y3="-2.78920689"
                        z3="0.92084486"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.90729015"
                        y3="1.53803928"
                        z3="0.98395585"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.30911863"
                        y3="2.15210044"
                        z3="-0.64474638"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.32247706"
                        y3="0.39421452"
                        z3="-0.32640072"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.04166854"
                        y3="-1.39027423"
                        z3="-0.74273456"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.01400127"
                        y3="1.39108372"
                        z3="0.6597483"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.72394331"
                        y3="0.53376409"
                        z3="-0.65205424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.91114224"
                        y3="2.8011545"
                        z3="0.11653707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000059185</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15NO2S)]</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="-2.74846"
                        y3="0.10249"
                        z3="-0.28798"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.17088"
                        y3="-0.88461"
                        z3="0.35068"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.69835"
                        y3="-2.43011"
                        z3="-0.49459"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.93097"
                        y3="2.20672"
                        z3="0.42583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.56954"
                        y3="0.14107"
                        z3="0.24986"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.30597"
                        y3="1.26323"
                        z3="-0.50215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.16443"
                        y3="-1.30803"
                        z3="0.8353"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.88576"
                        y3="-1.93404"
                        z3="0.29879"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.79614"
                        y3="1.34005"
                        z3="-0.09858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.40934"
                        y3="-0.14055"
                        z3="-0.04089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43487"
                        y3="-1.26768"
                        z3="-0.0976"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.75377"
                        y3="-0.38458"
                        z3="-0.41966"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.04558"
                        y3="1.16969"
                        z3="0.37076"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.67718"
                        y3="0.67855"
                        z3="-0.36852"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.22378"
                        y3="1.94923"
                        z3="0.06024"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.60148"
                        y3="0.31346"
                        z3="1.34097"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.01612"
                        y3="-0.84541"
                        z3="0.02659"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.81031"
                        y3="2.23038"
                        z3="-0.29183"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.22196"
                        y3="1.09173"
                        z3="-1.59276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.01459"
                        y3="-0.92078"
                        z3="1.8571"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.95723"
                        y3="-2.07778"
                        z3="0.84882"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.99464"
                        y3="-2.2776"
                        z3="-0.74543"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.56108"
                        y3="-2.78921"
                        z3="0.92085"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.90729"
                        y3="1.53804"
                        z3="0.98396"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.30912"
                        y3="2.1521"
                        z3="-0.64475"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.32248"
                        y3="0.39422"
                        z3="-0.3264"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.04167"
                        y3="-1.39027"
                        z3="-0.74274"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.0140"
                        y3="1.39108"
                        z3="0.65975"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.72394"
                        y3="0.53376"
                        z3="-0.65205"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.91114"
                        y3="2.80115"
                        z3="0.11654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/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-10849.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=000059185-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000059185</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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="30">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000084 0.000027 0.038494 0.017647</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">-9.065248e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1011.1086706548</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-2.748457"
                                 y3="0.102493"
                                 z3="-0.287975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.170883"
                                 y3="-0.884607"
                                 z3="0.350675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.698348"
                                 y3="-2.430105"
                                 z3="-0.494592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.930971"
                                 y3="2.206721"
                                 z3="0.42583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.569544"
                                 y3="0.141066"
                                 z3="0.249856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.305968"
                                 y3="1.263231"
                                 z3="-0.502145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.164429"
                                 y3="-1.308025"
                                 z3="0.835304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.885761"
                                 y3="-1.934039"
                                 z3="0.298789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.796135"
                                 y3="1.340049"
                                 z3="-0.098584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.409344"
                                 y3="-0.140551"
                                 z3="-0.040888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.434873"
                                 y3="-1.267683"
                                 z3="-0.097597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.753774"
                                 y3="-0.38458"
                                 z3="-0.41966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.045584"
                                 y3="1.169685"
                                 z3="0.370756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.677183"
                                 y3="0.678548"
                                 z3="-0.368515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.223777"
                                 y3="1.949233"
                                 z3="0.060238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.601483"
                                 y3="0.313464"
                                 z3="1.340969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.016118"
                                 y3="-0.845414"
                                 z3="0.026585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.810306"
                                 y3="2.230376"
                                 z3="-0.291827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.221959"
                                 y3="1.091729"
                                 z3="-1.592759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.014595"
                                 y3="-0.920783"
                                 z3="1.857103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.957225"
                                 y3="-2.077782"
                                 z3="0.848819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.994643"
                                 y3="-2.277601"
                                 z3="-0.745432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.561083"
                                 y3="-2.789207"
                                 z3="0.920845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.90729"
                                 y3="1.538039"
                                 z3="0.983956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.309119"
                                 y3="2.1521"
                                 z3="-0.644746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.322477"
                                 y3="0.394215"
                                 z3="-0.326401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.041669"
                                 y3="-1.390274"
                                 z3="-0.742735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.014001"
                                 y3="1.391084"
                                 z3="0.659748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.723943"
                                 y3="0.533764"
                                 z3="-0.652054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.911142"
                                 y3="2.801154"
                                 z3="0.116537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.147187 0.000000 5.121603 2.331564 0.000000 6.098622 4.144882 4.885355 0.000000 1.899239 4.851167 6.815541 7.781749 0.000000 2.816744 5.944443 7.918411 8.342570 1.538532 0.000000 1.895364 2.422360 4.236595 6.203564 2.868308 4.274271 0.000000 2.821594 1.490133 2.748300 5.632892 4.228323 5.513825 1.521425 0.000000 4.236875 7.327364 9.301996 9.779710 2.552779 1.545756 5.416377 6.768314 0.000000 5.169433 2.391161 2.439963 2.449409 6.990616 7.855533 4.801053 3.766921 9.323966 0.000000 4.406118 1.394764 1.256284 3.818870 6.177242 7.211666 3.718455 2.446731 8.634220 1.491052 0.000000 6.521778 3.698723 2.900787 2.847227 8.366730 9.208746 6.119870 4.943913 10.694766 1.417925 2.502179 0.000000 4.955366 2.781191 3.718587 1.364693 6.695714 7.403784 4.907042 4.269785 8.855806 1.420736 2.555990 2.440986 0.000000 7.448386 4.823632 4.307328 2.452662 9.282954 10.001151 7.225186 6.182010 11.495541 2.433384 3.791278 1.409092 2.777238 0.000000 7.221063 4.953883 5.085689 1.367956 8.979305 9.570941 7.212464 6.422156 11.037880 2.769403 4.260451 2.428557 2.334232 1.415643 0.000000 2.476221 5.019117 7.112266 7.820471 1.105110 2.189846 2.970548 4.465870 2.818277 7.160122 6.403678 8.567228 6.771848 9.441889 9.066489 0.000000 2.477854 5.197264 6.918593 8.522391 1.105632 2.193160 3.000028 4.280076 2.821414 7.459147 6.465989 8.793322 7.351647 9.820318 9.653333 1.800701 0.000000 2.962958 5.910006 8.007732 7.774507 2.171774 1.106925 4.559756 5.752672 2.184844 7.603132 7.160754 8.955323 6.969025 9.613870 9.045311 2.526694 3.099069 0.000000 2.966355 6.063463 7.842189 8.472790 2.173623 1.107208 4.582881 5.615678 2.184548 7.884390 7.219124 9.171665 7.528522 9.983111 9.627546 3.097975 2.533213 1.777189 0.000000 2.487369 2.654609 4.646985 6.023989 3.199770 4.600990 1.102941 2.174695 5.639078 4.876717 3.979952 6.224568 4.802534 7.231260 7.098098 2.912344 3.516478 4.729028 5.122396 0.000000 2.467688 3.384800 4.858317 7.294295 2.807422 4.301635 1.105095 2.148059 5.226507 5.774470 4.565357 7.036582 5.983534 8.207524 8.270762 2.943442 2.536502 4.826511 4.597404 1.801065 0.000000 2.991651 2.121399 2.708944 6.073833 4.429499 5.584282 2.192534 1.104666 6.867541 4.080501 2.709644 5.122218 4.729972 6.407066 6.763663 4.906728 4.338137 5.923419 5.471796 3.107160 2.536394 0.000000 3.822013 2.118577 2.690250 6.115454 5.010438 6.400085 2.184476 1.106202 7.547573 4.094355 2.708524 5.118318 4.771806 6.413050 6.788840 5.111546 4.942203 6.687502 6.565336 2.545640 2.500562 1.796161 0.000000 4.579792 7.508048 9.591104 9.876741 2.820548 2.201874 5.533255 6.984525 1.106096 9.521956 8.867554 10.923593 8.981406 11.694782 11.176895 2.635107 3.189661 2.550352 3.111108 5.544967 5.356812 7.246329 7.681366 0.000000 5.012765 8.134057 10.107107 10.296046 3.514234 2.196141 6.374233 7.671135 1.104931 10.003470 9.404876 11.352225 9.460806 12.079698 11.556204 3.828177 3.833227 2.524826 2.525738 6.613157 6.249930 7.713948 8.509029 1.786395 0.000000 4.583474 7.631793 9.454118 10.439551 2.823968 2.202813 5.554515 6.873350 1.106137 9.750684 8.916582 11.103988 9.425919 12.003102 11.656910 3.192249 2.642077 3.111862 2.549973 5.888168 5.152411 6.881546 7.576691 1.788225 1.786528 0.000000 6.967135 4.053915 2.575651 3.941772 8.802456 9.719943 6.404110 5.065572 11.194981 2.172299 2.688237 1.094843 3.431852 2.196348 3.439511 9.052548 9.106714 9.574439 9.627964 6.607413 7.210425 5.113883 5.090171 11.464562 11.891106 11.510932 0.000000 4.088366 2.446455 4.049977 2.096367 5.736421 6.427157 4.173539 3.846535 7.847031 2.187185 2.796381 3.438671 1.093937 3.870909 3.312643 5.758384 6.462597 5.960911 6.637062 3.993843 5.276307 4.412305 4.474807 7.929285 8.459029 8.453585 4.343925 0.000000 8.491178 5.818395 5.001473 3.429477 10.340383 11.055023 8.235948 7.119153 12.558216 3.437265 4.684950 2.186076 3.870512 1.094104 2.182066 10.518322 10.849497 10.676079 11.000410 8.264172 9.188878 7.283673 7.281325 12.776273 13.133155 13.051230 2.557380 4.963807 0.000000 8.131166 6.009136 6.169408 2.090476 9.847703 10.350715 8.213750 7.487279 11.800061 3.864894 5.355906 3.431604 3.307226 2.189856 1.096088 9.908475 10.576202 9.746748 10.417464 8.052839 9.287166 7.836775 7.864114 11.917349 12.261142 12.476016 4.366051 4.179843 2.528327 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15NO2S</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="2.351624"
                                 y3="-0.052137"
                                 z3="-0.303922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.580759"
                                 y3="0.893374"
                                 z3="0.337888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.137414"
                                 y3="2.40431"
                                 z3="-0.516563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.288888"
                                 y3="-2.242143"
                                 z3="0.458765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.175507"
                                 y3="-0.054875"
                                 z3="0.225751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.927023"
                                 y3="-1.172695"
                                 z3="-0.517743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.749379"
                                 y3="1.360463"
                                 z3="0.807053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.458109"
                                 y3="1.959502"
                                 z3="0.269922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.420062"
                                 y3="-1.220571"
                                 z3="-0.120375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.808329"
                                 y3="0.108303"
                                 z3="-0.035269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.85293"
                                 y3="1.250708"
                                 z3="-0.108497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.158311"
                                 y3="0.326031"
                                 z3="-0.410306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.42106"
                                 y3="-1.191272"
                                 z3="0.388545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.063741"
                                 y3="-0.751598"
                                 z3="-0.34356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.587417"
                                 y3="-2.009966"
                                 z3="0.096522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.215216"
                                 y3="-0.215053"
                                 z3="1.31847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.604665"
                                 y3="0.936404"
                                 z3="-0.010063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.448404"
                                 y3="-2.145592"
                                 z3="-0.294857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.835268"
                                 y3="-1.014267"
                                 z3="-1.60971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.610589"
                                 y3="0.98174"
                                 z3="1.833593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.529366"
                                 y3="2.143311"
                                 z3="0.808686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.556576"
                                 y3="2.293638"
                                 z3="-0.778384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.122116"
                                 y3="2.815789"
                                 z3="0.884384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.539361"
                                 y3="-1.405119"
                                 z3="0.963672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.943961"
                                 y3="-2.029827"
                                 z3="-0.660288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.92963"
                                 y3="-0.26866"
                                 z3="-0.360677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.464282"
                                 y3="1.323322"
                                 z3="-0.742681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.384659"
                                 y3="-1.3925"
                                 z3="0.675034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.114023"
                                 y3="-0.627162"
                                 z3="-0.623712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.260314"
                                 y3="-2.872475"
                                 z3="0.165075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1035078 0.1821235 0.1605929</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= 7750 NPrTT= 38585 LenC2= 6515 LenP2D= 20527.</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= 188 RedAO= T EigKep= 1.44D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30.</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">-1030.24294690680</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.18562841141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057318495390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.38682583220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201197420788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.33751513839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049310693816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.50007069742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162555559029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52259956000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022528862583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52321313893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000613578931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52361275642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000399617487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52363076479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018008373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52363290168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002136892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371738035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084478672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371741100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371746416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371757045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371759384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371759420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371759420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.52371759422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1030.52371759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026351964248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.442650699602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.374666347104e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161327387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127586 IEndB=      127586 NGot=  4160749568 MDV=  4002797722</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4002797722 LenY=  4002761937</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 4160749076 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=161208769.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 2.80D+02 9.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.22D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 7.30D-01 8.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 3.98D-04 2.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 7.75D-08 2.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 4.88D-12 3.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 7.68D-16 3.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 93 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 150.98 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">210.164 4.749 150.950 9.905 -4.038 91.829</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">314.970 3.102 303.743 29.629 -23.013 158.476</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">PT910S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T20:21:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-88.07199 -18.81473 -18.76781 -14.01010 -10.03877 -9.96964 -9.95087 -9.94900 -9.94192 -9.93745 -9.93567 -9.93005 -9.92432 -9.90274 -9.89033 -7.67269 -5.69623 -5.69173 -5.68114 -1.01652 -0.93846 -0.87607 -0.75640 -0.74461 -0.72226 -0.70862 -0.66209 -0.61786 -0.59120 -0.58057 -0.55060 -0.52762 -0.51727 -0.49287 -0.46183 -0.44573 -0.44203 -0.42259 -0.41059 -0.40471 -0.39466 -0.38813 -0.37591 -0.36930 -0.36509 -0.36493 -0.35258 -0.34703 -0.33879 -0.31685 -0.31009 -0.29500 -0.29438 -0.27550 -0.26986 -0.26239 -0.25234 -0.24021 -0.20916 -0.18565</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09992 -0.06953 -0.01283 -0.00050 0.01662 0.05628 0.08129 0.08657 0.09054 0.09966 0.10162 0.11928 0.12448 0.13260 0.14120 0.14151 0.15129 0.15839 0.16378 0.16656 0.17176 0.17646 0.17758 0.18714 0.18924 0.20167 0.20972 0.21369 0.22449 0.22750 0.23996 0.25695 0.26390 0.26695 0.27193 0.27376 0.27911 0.28560 0.30298 0.30326 0.31110 0.31867 0.32349 0.32598 0.33797 0.34352 0.34452 0.36066 0.36610 0.37771 0.37989 0.39008 0.39816 0.41076 0.41773 0.43757 0.45056 0.45623 0.45710 0.46549 0.47066 0.49267 0.53916 0.55283 0.56904 0.59400 0.61456 0.61497 0.62190 0.64176 0.65762 0.67879 0.71343 0.72336 0.75503 0.76881 0.80558 0.82719 0.83997 0.85258 0.87481 0.88635 0.89320 0.92102 0.92733 0.93413 0.95354 0.97902 0.99108 1.02580 1.03657 1.04758 1.07315 1.07945 1.08359 1.09493 1.11032 1.11587 1.14185 1.17921 1.19236 1.24053 1.28547 1.29942 1.34353 1.35511 1.46578 1.66293 1.76021 5.15914 5.16183 5.29469 7.37775 22.28017 22.45231 22.47211 22.50905 22.54515 22.58623 22.59799 22.61147 22.64053 22.64658 22.71069 31.50525 41.50639 41.54878 191.61418</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.173037 -0.272314 -0.254910 -0.001321 -0.626867 -0.337690 -0.645784 -0.233596 -0.669828 0.214527 0.213957 -0.260986 -0.415935 -0.180302 -0.316404 0.245141 0.242497 0.219120 0.216440 0.268420 0.243602 0.247311 0.237960 0.210019 0.224058 0.209297 0.278445 0.287373 0.237844 0.246892</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.173037 -0.272314 -0.254910 -0.001321 -0.139229 0.097871 -0.133763 0.251675 -0.026454 0.214527 0.213957 0.017459 -0.128562 0.057541 -0.069512</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">5.91803539e-01 5.34042392e-01 3.52189220e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10163543e+02 4.74891668e+00 1.50949816e+02 9.90483395e+00 -4.03799131e+00 9.18285696e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.3921 -0.0009 0.0007 0.0008 3.7411 8.9202 16.1718 21.4873 28.2297</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">15.9210 21.4293 28.1190 45.1901 61.9649 92.4520 98.0670 104.3894 129.4942 185.3798 224.7880 237.9478 244.8554 273.2687 333.4274 348.3327 377.9471 420.0473 431.3934 478.6559 609.0883 637.7189 686.1165 697.8534 705.6956 719.8522 752.5766 780.9613 832.9890 841.3728 860.9166 901.1634 933.1534 942.5644 967.7267 984.7870 999.5270 1006.1043 1021.8419 1048.1619 1049.0226 1064.4942 1081.6106 1106.9239 1107.3297 1173.8904 1195.9695 1214.8504 1218.6522 1244.9856 1254.0203 1288.3121 1295.0463 1310.9523 1328.4086 1339.7531 1363.5668 1390.3717 1408.0121 1438.1791 1454.2997 1455.4572 1462.0046 1475.7619 1478.4167 1485.8497 1550.7910 1585.7311 1617.8772 2976.6775 2989.2057 2997.7976 3003.7263 3016.1411 3035.4956 3064.9650 3072.0722 3079.2500 3081.7177 3090.6812 3134.9389 3153.9369 3163.7157 3174.2468</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.8958 4.5367 3.0896 2.5169 5.4128 4.7962 2.9459 3.6897 5.2145 4.4894 1.1075 4.2351 2.8678 3.0244 4.4655 5.3022 2.9016 4.2551 4.6136 5.0488 7.8828 4.2079 7.5342 7.1419 4.5697 1.8231 1.0846 3.2148 1.7360 4.4964 1.2134 1.9769 2.4017 1.3616 1.5068 1.5663 3.6595 1.3826 4.2970 1.1889 2.8084 2.1356 3.9714 1.7056 2.0358 1.1895 1.3244 1.2612 1.3717 1.4924 1.9574 1.1038 1.2671 11.0272 1.2593 1.4275 1.4508 1.2057 2.1345 1.0987 1.0905 2.0075 1.1188 1.0499 1.0424 1.0814 5.9334 5.9034 11.4472 1.0355 1.0592 1.0565 1.0569 1.0589 1.1015 1.1052 1.1064 1.0992 1.1047 1.1068 1.0887 1.0914 1.0931 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0007 0.0012 0.0014 0.0030 0.0122 0.0242 0.0167 0.0237 0.0515 0.0909 0.0330 0.1413 0.1013 0.1331 0.2925 0.3790 0.2442 0.4423 0.5059 0.6815 1.7230 1.0083 2.0897 2.0492 1.3408 0.5566 0.3619 1.1552 0.7097 1.8754 0.5299 0.9459 1.2322 0.7127 0.8314 0.8950 2.1541 0.8246 2.6435 0.7696 1.8209 1.4258 2.7374 1.2313 1.4707 0.9657 1.1161 1.0967 1.2002 1.3629 1.8136 1.0794 1.2521 11.1658 1.3094 1.5097 1.5893 1.3733 2.4932 1.3390 1.3589 2.5056 1.4090 1.3472 1.3424 1.4066 8.4073 8.7460 17.6538 5.4058 5.5764 5.5939 5.6184 5.6756 5.9802 6.1173 6.1519 6.1407 6.1810 6.2291 6.3040 6.3962 6.4460 6.5323</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.7778 0.4031 0.6737 0.2454 4.7641 0.9262 2.0190 0.4392 0.5325 2.1171 0.0406 10.4723 5.3538 1.3420 0.2638 2.1774 0.5163 6.9991 3.6953 6.9944 1.6431 3.0670 2.6461 6.3193 6.2546 58.7694 10.7303 3.7076 21.9426 5.5339 0.3215 8.1106 18.8974 1.0655 2.1258 1.6694 38.0126 0.6579 10.1423 2.5706 2.1246 5.8218 348.0048 4.1844 13.1900 0.5788 7.1377 0.1202 0.1620 219.1191 189.4331 0.4040 14.0015 1.1706 2.3244 3.5527 5.8620 13.0850 28.7314 12.1914 3.3340 18.1358 8.4614 3.6290 13.5324 13.0399 0.3398 31.5590 221.1862 36.6180 3.1737 56.0022 7.9192 33.1772 0.1733 0.0121 8.2337 44.0300 103.9676 15.3901 10.7376 8.1749 4.9254 17.9306</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">16 8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.03 -0.09 0.14 -0.01 -0.02 0.08 0.08 -0.05 -0.13 -0.09 0.05 0.12 0.02 0.03 -0.04 0.02 0.05 -0.07 -0.01 -0.06 0.11 0.01 -0.04 0.09 0.06 0.17 -0.23 0.00 0.00 -0.02 0.03 -0.02 -0.03 0.04 0.00 -0.15 -0.07 0.03 0.12 0.01 0.02 -0.15 -0.06 0.05 -0.01 0.14 0.07 -0.04 -0.06 0.05 -0.11 0.11 0.03 0.01 -0.11 0.01 -0.07 -0.02 -0.04 0.12 0.01 -0.08 0.11 0.04 -0.06 0.08 0.02 -0.03 0.07 0.19 0.22 -0.23 0.06 0.18 -0.25 -0.02 0.19 -0.33 0.09 -0.02 -0.26 -0.10 0.03 0.22 0.03 0.03 -0.25 -0.08 0.07 0.00 -0.05 0.11 -0.04 0.00 0.07 0.12 0.02 -0.01 -0.07 0.08 0.01 0.11 -0.07 -0.05 0.00 -0.12 -0.04 -0.08 0.01 0.07 0.04 -0.02 0.08 0.12 -0.14 -0.19 -0.03 0.05 -0.01 0.01 0.02 0.02 0.01 0.07 -0.07 -0.12 0.05 0.03 0.12 0.10 -0.10 -0.14 0.11 -0.06 -0.02 -0.10 -0.15 -0.01 0.00 -0.06 0.10 -0.21 -0.02 -0.19 -0.07 0.08 -0.06 0.05 0.03 0.03 0.01 0.07 0.04 -0.06 0.13 0.13 0.00 0.06 0.16 -0.20 -0.32 -0.04 -0.19 -0.18 -0.09 -0.06 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                        <array dataType="xsd:double" id="a1.57" size="3">-0.000021703 -0.000026017 -0.000002082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000002383 -0.000004304 -0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000002237 0.000002270 0.000001164</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.170883"
                        y3="-0.884607"
                        z3="0.350675"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.698348"
                        y3="-2.430105"
                        z3="-0.494592"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.930971"
                        y3="2.206721"
                        z3="0.42583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.569544"
                        y3="0.141066"
                        z3="0.249856"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.305968"
                        y3="1.263231"
                        z3="-0.502145"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.164429"
                        y3="-1.308025"
                        z3="0.835304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.885761"
                        y3="-1.934039"
                        z3="0.298789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.796135"
                        y3="1.340049"
                        z3="-0.098584"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.409344"
                        y3="-0.140551"
                        z3="-0.040888"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.434873"
                        y3="-1.267683"
                        z3="-0.097597"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.753774"
                        y3="-0.38458"
                        z3="-0.41966"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.045584"
                        y3="1.169685"
                        z3="0.370756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.677183"
                        y3="0.678548"
                        z3="-0.368515"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.223777"
                        y3="1.949233"
                        z3="0.060238"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.601483"
                        y3="0.313464"
                        z3="1.340969"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.016118"
                        y3="-0.845414"
                        z3="0.026585"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.810306"
                        y3="2.230376"
                        z3="-0.291827"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.221959"
                        y3="1.091729"
                        z3="-1.592759"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.014595"
                        y3="-0.920783"
                        z3="1.857103"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.957225"
                        y3="-2.077782"
                        z3="0.848819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.994643"
                        y3="-2.277601"
                        z3="-0.745432"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.561083"
                        y3="-2.789207"
                        z3="0.920845"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.90729"
                        y3="1.538039"
                        z3="0.983956"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.309119"
                        y3="2.1521"
                        z3="-0.644746"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.322477"
                        y3="0.394215"
                        z3="-0.326401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.041669"
                        y3="-1.390274"
                        z3="-0.742735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.014001"
                        y3="1.391084"
                        z3="0.659748"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.723943"
                        y3="0.533764"
                        z3="-0.652054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.911142"
                        y3="2.801154"
                        z3="0.116537"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,14,12,15,8,5,7,13,10,11,4,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.2,13.1/rA:30SOO1N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s2s7;s6;;s2s3s10;s10;s4s10;s12;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
